LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 Created orthogonal box = (0 0 0) to (4.96023 2.86379 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61364 5.72758 7.01482 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 2 1 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -392.29058 -392.29058 2302.5109 -388.34891 -388.34891 7684.2306 -392.29058 0 100 -392.81606 -392.81606 -30.265948 -83.081062 -2.2374722 -5.4793113 -392.81606 0 200 -392.82343 -392.82343 2.3615548 -13.222999 29.829971 -9.5223074 -392.82343 0 300 -392.82431 -392.82431 51.465568 81.395869 -27.565592 100.56643 -392.82431 0 400 -392.82454 -392.82454 0.37490858 3.5349333 2.836936 -5.2471436 -392.82454 0 500 -393.06051 -393.06051 560.70414 1974.9809 -769.27762 476.40913 -393.06051 0 600 -393.14511 -393.14511 -206.77377 -148.80335 -41.718286 -429.79968 -393.14511 0 700 -393.18194 -393.18194 -4.3339306 -11.185963 -7.366424 5.5505957 -393.18194 0 800 -393.19084 -393.19084 71.608833 221.7017 36.701734 -43.576939 -393.19084 0 900 -393.19898 -393.19898 -7.9891406 44.131309 -56.116163 -11.982568 -393.19898 0 1000 -393.20351 -393.20351 -28.151008 -46.775047 -16.331145 -21.346832 -393.20351 0 1100 -393.20496 -393.20496 -41.495617 -79.877843 -7.358644 -37.250365 -393.20496 0 1200 -393.20557 -393.20557 5.7380876 6.1773104 1.652074 9.3848784 -393.20557 0 1300 -393.2058 -393.2058 4.831856 1.6598918 9.170243 3.6654333 -393.2058 0 1400 -393.20614 -393.20614 3.9456752 -3.092865 1.0816556 13.848235 -393.20614 0 1500 -393.20622 -393.20622 -3.5940256 -4.4125472 -6.0905937 -0.27893586 -393.20622 0 1600 -393.20629 -393.20629 -2.5568229 -0.83976065 -7.4082414 0.57753332 -393.20629 0 1700 -393.20631 -393.20631 -1.7388323 -2.2315882 -3.0018124 0.016903832 -393.20631 0 1800 -393.20632 -393.20632 2.7912773 0.017381111 4.708027 3.6484239 -393.20632 0 1900 -393.20636 -393.20636 8.7620506 11.154718 6.9442879 8.1871456 -393.20636 0 2000 -393.20642 -393.20642 -0.086012803 0.043450279 -0.1589779 -0.14251079 -393.20642 0 2100 -393.20642 -393.20642 -0.40246373 -0.62364524 -0.57016392 -0.013582021 -393.20642 0 2200 -393.20642 -393.20642 -0.12751925 -0.055879936 -0.10542064 -0.22125717 -393.20642 0 2300 -393.20642 -393.20642 -0.037764235 0.37028067 0.081432732 -0.5650061 -393.20642 0 2400 -393.20642 -393.20642 -0.02499617 0.32905745 -0.28114898 -0.12289698 -393.20642 0 2500 -393.20642 -393.20642 0.024213674 -0.075440857 0.13739113 0.010690749 -393.20642 0 2600 -393.20642 -393.20642 0.00032942623 -0.0013029795 0.00023225578 0.0020590024 -393.20642 0 2700 -393.20642 -393.20642 0.00033771139 0.0027672362 -0.0013941311 -0.000359971 -393.20642 0 2800 -393.20642 -393.20642 -0.00012324902 -0.00029183688 0.00022916356 -0.00030707375 -393.20642 0 2821 -393.20642 -393.20642 -0.00055904364 -0.00061627571 -0.00062830208 -0.00043255312 -393.20642 0 Loop time of 3.23386 on 1 procs for 2821 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 = -392.290576691 -393.20642345 -393.20642345 Force two-norm initial, final = 10.0287 1.20387e-06 Force max component initial, final = 9.23967 7.53616e-07 Final line search alpha, max atom move = 1 7.53616e-07 Iterations, force evaluations = 2821 5638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2315 | 2.2315 | 2.2315 | 0.0 | 69.00 Neigh | 0.5308 | 0.5308 | 0.5308 | 0.0 | 16.41 Comm | 0.18668 | 0.18668 | 0.18668 | 0.0 | 5.77 Output | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2843 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12549 ave 12549 max 12549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12549 Ave neighs/atom = 108.181 Neighbor list builds = 1021 Dangerous builds = 629 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2821 -392.27098 -392.27098 2296.5294 1414.3985 -2161.68 7636.8697 -392.27098 0 2900 -392.81021 -392.81021 -603.72718 -476.44691 -1148.022 -186.7126 -392.81021 0 3000 -393.14292 -393.14292 231.83913 271.24196 192.99546 231.27996 -393.14292 0 3100 -393.19391 -393.19391 -52.51545 719.527 -421.21734 -455.856 -393.19391 0 3200 -393.19828 -393.19828 11.925625 21.060087 1.816762 12.900026 -393.19828 0 3300 -393.19981 -393.19981 -25.003783 -33.03721 -29.443197 -12.530943 -393.19981 0 3400 -393.20009 -393.20009 -2.6809852 -3.9812207 -4.424183 0.36244798 -393.20009 0 3500 -393.20062 -393.20062 23.349153 37.326685 31.385028 1.3357466 -393.20062 0 3600 -393.20084 -393.20084 33.756803 8.95901 33.963068 58.348332 -393.20084 0 3700 -393.20093 -393.20093 -6.3123139 -5.2011289 -6.6516505 -7.0841623 -393.20093 0 3800 -393.20098 -393.20098 2.6983048 0.64914846 1.3975674 6.0481986 -393.20098 0 3900 -393.20099 -393.20099 2.1160615 1.6935817 2.2474878 2.407115 -393.20099 0 4000 -393.20101 -393.20101 0.29817744 -0.16226673 0.032675561 1.0241235 -393.20101 0 4100 -393.20102 -393.20102 -5.5804074 -7.543279 -0.43769647 -8.7602467 -393.20102 0 4200 -393.20102 -393.20102 -0.20706742 -0.34774433 -0.22415282 -0.049305127 -393.20102 0 4300 -393.20102 -393.20102 0.18950828 -0.24827389 1.1789986 -0.36219991 -393.20102 0 4400 -393.20102 -393.20102 -0.42128296 0.53583344 0.60910408 -2.4087864 -393.20102 0 4500 -393.20102 -393.20102 0.38068472 -0.094390431 1.1673726 0.069072016 -393.20102 0 4600 -393.20102 -393.20102 0.10862068 0.17733577 0.2184735 -0.06994723 -393.20102 0 4700 -393.20102 -393.20102 -0.27856748 0.24233606 0.28683195 -1.3648705 -393.20102 0 4800 -393.20102 -393.20102 -0.23817265 -0.31338176 -0.10874796 -0.29238823 -393.20102 0 4900 -393.20102 -393.20102 0.064757632 0.12859103 -0.020633723 0.086315589 -393.20102 0 5000 -393.20102 -393.20102 -0.0025896849 0.029921584 -0.0057956837 -0.031894955 -393.20102 0 5045 -393.20102 -393.20102 0.0035100663 -0.014788956 -0.018044552 0.043363707 -393.20102 0 Loop time of 2.02459 on 1 procs for 2224 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 = -392.270983336 -393.201024671 -393.201024671 Force two-norm initial, final = 10.3991 7.75565e-05 Force max component initial, final = 9.18325 5.21414e-05 Final line search alpha, max atom move = 1 5.21414e-05 Iterations, force evaluations = 2224 4443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5168 | 1.5168 | 1.5168 | 0.0 | 74.92 Neigh | 0.24138 | 0.24138 | 0.24138 | 0.0 | 11.92 Comm | 0.089572 | 0.089572 | 0.089572 | 0.0 | 4.42 Output | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1764 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13229 ave 13229 max 13229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13229 Ave neighs/atom = 114.043 Neighbor list builds = 514 Dangerous builds = 292 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5045 -393.20102 -393.20102 0.0035100663 -0.014788956 -0.018044552 0.043363707 -393.20102 0 5100 -393.20102 -393.20102 -0.0016032191 -0.0014053231 -0.0016447024 -0.0017596317 -393.20102 0 5200 -393.20102 -393.20102 6.2775116e-08 -4.876823e-06 7.7684811e-06 -2.7033327e-06 -393.20102 0 5268 -393.20102 -393.20102 9.6165876e-09 1.4708963e-08 -7.0826129e-09 2.1223413e-08 -393.20102 0 Loop time of 0.258425 on 1 procs for 223 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 = -393.201024671 -393.201024671 -393.201024671 Force two-norm initial, final = 6.68749e-05 3.22941e-11 Force max component initial, final = 5.21457e-05 2.55215e-11 Final line search alpha, max atom move = 1 2.55215e-11 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22245 | 0.22245 | 0.22245 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051677 | 0.0051677 | 0.0051677 | 0.0 | 2.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.09 Other | | 0.03054 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13229 ave 13229 max 13229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13229 Ave neighs/atom = 114.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5268 -393.19287 -393.19287 13.612335 -224.89837 207.23821 58.497161 -393.19287 0 5300 -393.193 -393.193 1.0835956 6.8205219 -7.877594 4.3078587 -393.193 0 5400 -393.19301 -393.19301 0.1781745 -0.15289311 0.052176085 0.63524052 -393.19301 0 5500 -393.19301 -393.19301 0.0059540643 -0.35687741 0.28688485 0.08785475 -393.19301 0 5600 -393.19301 -393.19301 -0.049342818 -0.20814184 0.064654687 -0.0045413024 -393.19301 0 5700 -393.19301 -393.19301 -0.0045644801 0.0044313821 -0.010803565 -0.0073212576 -393.19301 0 5800 -393.19301 -393.19301 0.0040694655 0.0051694809 0.002140137 0.0048987787 -393.19301 0 5900 -393.19301 -393.19301 -3.5526755e-05 -5.8110229e-05 -3.3135662e-05 -1.5334372e-05 -393.19301 0 6000 -393.19301 -393.19301 -5.7973537e-06 -8.2469895e-06 -8.0811882e-06 -1.0638834e-06 -393.19301 0 6042 -393.19301 -393.19301 -6.5490858e-08 -6.23581e-08 -7.6220851e-08 -5.7893623e-08 -393.19301 0 Loop time of 0.977297 on 1 procs for 774 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.192868728 -393.193007864 -393.193007864 Force two-norm initial, final = 0.375105 1.74047e-10 Force max component initial, final = 0.270444 9.16304e-11 Final line search alpha, max atom move = 1 9.16304e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77483 | 0.77483 | 0.77483 | 0.0 | 79.28 Neigh | 0.030613 | 0.030613 | 0.030613 | 0.0 | 3.13 Comm | 0.044228 | 0.044228 | 0.044228 | 0.0 | 4.53 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.08 Other | | 0.1267 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13245 ave 13245 max 13245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13245 Ave neighs/atom = 114.181 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6042 -393.17088 -393.17088 21.832705 -277.36307 200.86983 141.99135 -393.17088 0 6100 -393.17124 -393.17124 -3.2860162 -5.6165124 -3.3497229 -0.89181348 -393.17124 0 6200 -393.17124 -393.17124 0.75458981 1.3852913 0.96187332 -0.083395219 -393.17124 0 6300 -393.17124 -393.17124 0.62513713 1.3333738 0.56882669 -0.0267891 -393.17124 0 6400 -393.17124 -393.17124 -0.017326059 -0.30535819 0.36742543 -0.11404542 -393.17124 0 6500 -393.17124 -393.17124 0.0050685351 -0.0096786089 0.013014376 0.011869839 -393.17124 0 6550 -393.17124 -393.17124 2.0156712e-05 0.00040571971 -1.9488108e-05 -0.00032576146 -393.17124 0 Loop time of 0.588776 on 1 procs for 508 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 = -393.170883382 -393.171242161 -393.171242161 Force two-norm initial, final = 0.448558 1.41209e-06 Force max component initial, final = 0.33354 4.88106e-07 Final line search alpha, max atom move = 1 4.88106e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51455 | 0.51455 | 0.51455 | 0.0 | 87.39 Neigh | 0.012858 | 0.012858 | 0.012858 | 0.0 | 2.18 Comm | 0.011793 | 0.011793 | 0.011793 | 0.0 | 2.00 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.08 Other | | 0.04901 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6550 -393.14008 -393.14008 51.965309 -229.54984 190.04493 195.40084 -393.14008 0 6600 -393.14063 -393.14063 -1.3190869 10.153986 -5.7272028 -8.3840441 -393.14063 0 6700 -393.14065 -393.14065 0.75303112 0.3170459 0.80538283 1.1366646 -393.14065 0 6800 -393.14065 -393.14065 -0.3249572 -0.59080029 -0.035683566 -0.34838775 -393.14065 0 6900 -393.14065 -393.14065 -0.11379407 -0.18616089 -0.10996538 -0.045255942 -393.14065 0 7000 -393.14065 -393.14065 0.007897981 0.0037415484 0.013828664 0.0061237302 -393.14065 0 7100 -393.14065 -393.14065 0.0011356152 -0.0042690546 0.0084090748 -0.00073317453 -393.14065 0 7119 -393.14065 -393.14065 -0.00044890086 0.0013737721 0.00090158119 -0.0036220559 -393.14065 0 Loop time of 0.404078 on 1 procs for 569 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 = -393.140079786 -393.1406487 -393.1406487 Force two-norm initial, final = 0.434438 9.21634e-06 Force max component initial, final = 0.27605 4.3553e-06 Final line search alpha, max atom move = 1 4.3553e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32671 | 0.32671 | 0.32671 | 0.0 | 80.85 Neigh | 0.011287 | 0.011287 | 0.011287 | 0.0 | 2.79 Comm | 0.012139 | 0.012139 | 0.012139 | 0.0 | 3.00 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.11 Other | | 0.05336 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7119 -393.10705 -393.10705 79.512156 -136.38227 170.51739 204.40135 -393.10705 0 7200 -393.10767 -393.10767 0.87290563 1.0813505 -1.3399566 2.877323 -393.10767 0 7300 -393.10768 -393.10768 0.11126334 0.18561381 0.46798002 -0.31980379 -393.10768 0 7400 -393.10768 -393.10768 0.020206719 0.011247577 0.033741247 0.015631333 -393.10768 0 7410 -393.10768 -393.10768 0.01266586 0.026491809 0.01430882 -0.0028030504 -393.10768 0 Loop time of 0.402885 on 1 procs for 291 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 = -393.107048971 -393.107681566 -393.107681566 Force two-norm initial, final = 0.368761 7.75582e-05 Force max component initial, final = 0.245822 3.18701e-05 Final line search alpha, max atom move = 1 3.18701e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3298 | 0.3298 | 0.3298 | 0.0 | 81.86 Neigh | 0.017449 | 0.017449 | 0.017449 | 0.0 | 4.33 Comm | 0.019455 | 0.019455 | 0.019455 | 0.0 | 4.83 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.07 Other | | 0.03586 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7410 -393.0772 -393.0772 87.347773 -62.924596 141.66396 183.30395 -393.0772 0 7500 -393.07774 -393.07774 -0.27351062 0.2895085 -0.20641303 -0.90362733 -393.07774 0 7600 -393.07774 -393.07774 -0.11075174 -0.11706048 -0.15153371 -0.063661044 -393.07774 0 7700 -393.07774 -393.07774 -0.056898345 -0.08809304 -0.019910558 -0.062691438 -393.07774 0 7800 -393.07774 -393.07774 1.9152015e-05 -0.0011787863 0.0017004059 -0.00046416349 -393.07774 0 7900 -393.07774 -393.07774 2.0691638e-07 2.0507413e-07 2.1776958e-07 1.9790544e-07 -393.07774 0 7946 -393.07774 -393.07774 -8.3175069e-09 -1.0714706e-08 -4.9815103e-09 -9.2563048e-09 -393.07774 0 Loop time of 0.714122 on 1 procs for 536 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 = -393.077198383 -393.077738643 -393.077738643 Force two-norm initial, final = 0.298972 1.94344e-11 Force max component initial, final = 0.220471 1.289e-11 Final line search alpha, max atom move = 1 1.289e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58416 | 0.58416 | 0.58416 | 0.0 | 81.80 Neigh | 0.011074 | 0.011074 | 0.011074 | 0.0 | 1.55 Comm | 0.043957 | 0.043957 | 0.043957 | 0.0 | 6.16 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.07 Other | | 0.07435 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7946 -393.05373 -393.05373 71.739715 -31.898614 105.61866 141.4991 -393.05373 0 8000 -393.05406 -393.05406 -19.929257 -26.592313 -18.574861 -14.620597 -393.05406 0 8100 -393.05407 -393.05407 -0.049259903 0.082032589 0.42167197 -0.65148426 -393.05407 0 8200 -393.05407 -393.05407 -0.079150012 0.23829729 -0.038225942 -0.43752138 -393.05407 0 8300 -393.05407 -393.05407 0.23188706 0.30472552 0.26599578 0.12493986 -393.05407 0 8400 -393.05407 -393.05407 -0.016287909 -0.013997868 -0.019552933 -0.015312925 -393.05407 0 8422 -393.05407 -393.05407 -0.0049743216 -0.00034165173 -0.00539275 -0.0091885631 -393.05407 0 Loop time of 0.622817 on 1 procs for 476 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 = -393.053725034 -393.054067335 -393.054067335 Force two-norm initial, final = 0.224655 1.30926e-05 Force max component initial, final = 0.170208 1.10529e-05 Final line search alpha, max atom move = 1 1.10529e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53544 | 0.53544 | 0.53544 | 0.0 | 85.97 Neigh | 0.01183 | 0.01183 | 0.01183 | 0.0 | 1.90 Comm | 0.010593 | 0.010593 | 0.010593 | 0.0 | 1.70 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.07 Other | | 0.06445 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12955 ave 12955 max 12955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12955 Ave neighs/atom = 111.681 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8422 -393.03768 -393.03768 37.647107 -38.235214 65.123949 86.052585 -393.03768 0 8500 -393.03782 -393.03782 -0.16113327 -0.92502128 1.2745422 -0.83292073 -393.03782 0 8600 -393.03782 -393.03782 0.021833263 0.10884489 -0.047334867 0.0039897687 -393.03782 0 8700 -393.03782 -393.03782 -0.010255981 -0.0036795959 -0.0051334018 -0.021954946 -393.03782 0 8800 -393.03782 -393.03782 -3.3529811e-05 4.9650015e-05 -0.00013622949 -1.4009961e-05 -393.03782 0 8900 -393.03782 -393.03782 2.5609178e-08 4.1757237e-07 3.9049841e-07 -7.3124325e-07 -393.03782 0 8966 -393.03782 -393.03782 6.1475416e-09 6.4930027e-09 5.6772661e-09 6.2723561e-09 -393.03782 0 Loop time of 0.378003 on 1 procs for 544 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 = -393.037678729 -393.037816124 -393.037816124 Force two-norm initial, final = 0.143262 1.35773e-11 Force max component initial, final = 0.103521 7.8119e-12 Final line search alpha, max atom move = 1 7.8119e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30799 | 0.30799 | 0.30799 | 0.0 | 81.48 Neigh | 0.021242 | 0.021242 | 0.021242 | 0.0 | 5.62 Comm | 0.011311 | 0.011311 | 0.011311 | 0.0 | 2.99 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.13 Other | | 0.03687 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8966 -393.02899 -393.02899 8.7399786 -31.009226 25.219259 32.009902 -393.02899 0 9000 -393.02901 -393.02901 0.80471799 0.019836266 1.6450628 0.74925491 -393.02901 0 9100 -393.02901 -393.02901 0.16234035 0.28307961 -0.059766335 0.26370778 -393.02901 0 9200 -393.02901 -393.02901 0.034073228 0.014881747 -0.035642728 0.12298067 -393.02901 0 9300 -393.02901 -393.02901 0.037796913 0.10083159 0.049264357 -0.036705204 -393.02901 0 9400 -393.02901 -393.02901 0.0040234343 0.0030510056 0.0047592153 0.0042600819 -393.02901 0 9500 -393.02901 -393.02901 8.4998651e-06 8.6797676e-07 6.3774351e-06 1.8254183e-05 -393.02901 0 9600 -393.02901 -393.02901 9.985636e-09 8.4743422e-09 4.3973079e-08 -2.2490513e-08 -393.02901 0 9700 -393.02901 -393.02901 8.3415358e-09 4.8538555e-09 9.1442871e-09 1.1026465e-08 -393.02901 0 9703 -393.02901 -393.02901 -5.320521e-08 -2.1711904e-08 -8.22873e-08 -5.5616426e-08 -393.02901 0 Loop time of 0.825775 on 1 procs for 737 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 = -393.028989121 -393.029011331 -393.029011331 Force two-norm initial, final = 0.0635761 1.22599e-10 Force max component initial, final = 0.0385098 9.89953e-11 Final line search alpha, max atom move = 1 9.89953e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73211 | 0.73211 | 0.73211 | 0.0 | 88.66 Neigh | 0.0028718 | 0.0028718 | 0.0028718 | 0.0 | 0.35 Comm | 0.019304 | 0.019304 | 0.019304 | 0.0 | 2.34 Output | 0.0070589 | 0.0070589 | 0.0070589 | 0.0 | 0.85 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.08 Other | | 0.06379 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9703 -393.02791 -393.02791 -5.8496185 9.5688224 -12.092891 -15.024786 -393.02791 0 9800 -393.02792 -393.02792 -0.72651347 0.18995737 -0.90142513 -1.4680727 -393.02792 0 9900 -393.02792 -393.02792 -0.27780863 -0.0015239131 -0.095942857 -0.73595911 -393.02792 0 10000 -393.02792 -393.02792 -0.052621065 -0.19109881 -0.1704775 0.20371312 -393.02792 0 10100 -393.02792 -393.02792 -0.0012392011 0.010396446 -0.011508617 -0.0026054325 -393.02792 0 10200 -393.02792 -393.02792 -2.2190203e-07 2.1566824e-06 -3.0742195e-06 2.5183106e-07 -393.02792 0 10300 -393.02792 -393.02792 5.5459247e-08 7.1311912e-08 4.5770538e-08 4.9295292e-08 -393.02792 0 10400 -393.02792 -393.02792 4.1565058e-09 4.7625192e-09 3.5153783e-09 4.19162e-09 -393.02792 0 10401 -393.02792 -393.02792 -1.1537582e-09 -8.379005e-10 5.4874192e-10 -3.172116e-09 -393.02792 0 Loop time of 0.467107 on 1 procs for 698 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027909536 -393.027916847 -393.027916847 Force two-norm initial, final = 0.0275285 5.95002e-12 Force max component initial, final = 0.0180759 3.81631e-12 Final line search alpha, max atom move = 1 3.81631e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39957 | 0.39957 | 0.39957 | 0.0 | 85.54 Neigh | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.26 Comm | 0.014371 | 0.014371 | 0.014371 | 0.0 | 3.08 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.13 Other | | 0.05122 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10401 -393.03457 -393.03457 -27.679072 32.65722 -50.557631 -65.136804 -393.03457 0 10500 -393.03466 -393.03466 -5.0599665 -2.2704541 -4.8906308 -8.0188147 -393.03466 0 10600 -393.03466 -393.03466 0.45849794 0.85762846 0.31112546 0.20673992 -393.03466 0 10700 -393.03466 -393.03466 0.030574465 0.076609389 0.04932147 -0.034207465 -393.03466 0 10800 -393.03466 -393.03466 -0.0002137395 0.0010663691 -0.0026364769 0.00092888936 -393.03466 0 10900 -393.03466 -393.03466 -9.9722819e-05 -5.6085895e-05 -9.4218198e-05 -0.00014886436 -393.03466 0 11000 -393.03466 -393.03466 -2.2161149e-07 5.6015252e-08 -5.1439987e-07 -2.0644984e-07 -393.03466 0 11100 -393.03466 -393.03466 -1.9837859e-09 -4.3870316e-09 -2.0695227e-09 5.0519666e-10 -393.03466 0 11111 -393.03466 -393.03466 -7.4969401e-09 -2.0467387e-09 -1.016196e-08 -1.0282122e-08 -393.03466 0 Loop time of 0.82068 on 1 procs for 710 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 = -393.034567466 -393.034657132 -393.034657132 Force two-norm initial, final = 0.111092 1.85038e-11 Force max component initial, final = 0.0783637 1.23702e-11 Final line search alpha, max atom move = 1 1.23702e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65088 | 0.65088 | 0.65088 | 0.0 | 79.31 Neigh | 0.012205 | 0.012205 | 0.012205 | 0.0 | 1.49 Comm | 0.053413 | 0.053413 | 0.053413 | 0.0 | 6.51 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.08 Other | | 0.1034 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11111 -393.04931 -393.04931 -61.240017 24.734397 -90.378647 -118.0758 -393.04931 0 11200 -393.04958 -393.04958 -1.5209254 -2.2129072 -0.82928015 -1.5205888 -393.04958 0 11300 -393.04959 -393.04959 0.49264877 -0.14605951 0.8167244 0.80728142 -393.04959 0 11400 -393.04959 -393.04959 -0.20575894 -0.51026936 0.0017888426 -0.1087963 -393.04959 0 11500 -393.04959 -393.04959 0.09503917 0.10376521 0.093657655 0.08769465 -393.04959 0 11600 -393.04959 -393.04959 0.00027732998 -0.0011678794 0.0017948156 0.0002050538 -393.04959 0 11700 -393.04959 -393.04959 1.4683857e-06 4.9747767e-06 3.6222237e-06 -4.1918433e-06 -393.04959 0 11764 -393.04959 -393.04959 1.8854161e-07 1.1492748e-06 -8.5072207e-07 2.6707212e-07 -393.04959 0 Loop time of 0.876494 on 1 procs for 653 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 = -393.049306008 -393.049586588 -393.049586588 Force two-norm initial, final = 0.189184 2.13216e-09 Force max component initial, final = 0.142047 1.3824e-09 Final line search alpha, max atom move = 1 1.3824e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73582 | 0.73582 | 0.73582 | 0.0 | 83.95 Neigh | 0.010111 | 0.010111 | 0.010111 | 0.0 | 1.15 Comm | 0.031102 | 0.031102 | 0.031102 | 0.0 | 3.55 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.07 Other | | 0.09875 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11764 -393.07186 -393.07186 -78.200994 44.921906 -125.79496 -153.72992 -393.07186 0 11800 -393.07233 -393.07233 -9.8444198 -2.860668 -0.10148562 -26.571106 -393.07233 0 11900 -393.07235 -393.07235 -0.16317753 -1.853663 0.47153505 0.8925954 -393.07235 0 12000 -393.07235 -393.07235 -0.10163206 0.040747813 -0.42608118 0.080437198 -393.07235 0 12100 -393.07235 -393.07235 -0.043018341 -0.07455143 0.0075198249 -0.062023419 -393.07235 0 12200 -393.07235 -393.07235 -0.004365965 -0.013572507 0.013736208 -0.013261597 -393.07235 0 12300 -393.07235 -393.07235 1.6961048e-05 -1.1453555e-05 0.00011184311 -4.9506417e-05 -393.07235 0 12344 -393.07235 -393.07235 9.7209882e-05 3.9889965e-05 0.0001702713 8.1468375e-05 -393.07235 0 Loop time of 0.821848 on 1 procs for 580 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 = -393.071860885 -393.072348266 -393.072348266 Force two-norm initial, final = 0.254885 2.34147e-07 Force max component initial, final = 0.184922 2.04811e-07 Final line search alpha, max atom move = 1 2.04811e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69 | 0.69 | 0.69 | 0.0 | 83.96 Neigh | 0.032458 | 0.032458 | 0.032458 | 0.0 | 3.95 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 3.20 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.07 Other | | 0.07246 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12344 -393.0999 -393.0999 -68.250082 109.26579 -154.02587 -159.99017 -393.0999 0 12400 -393.10046 -393.10046 -2.0181152 -2.4357499 -1.7499364 -1.8686593 -393.10046 0 12500 -393.10048 -393.10048 0.73774679 -0.35208853 -0.0027193201 2.5680482 -393.10048 0 12600 -393.10048 -393.10048 0.16654092 0.084528097 0.42653935 -0.01144467 -393.10048 0 12700 -393.10048 -393.10048 0.007518016 -0.32419101 -0.13244282 0.47918788 -393.10048 0 12800 -393.10048 -393.10048 -0.0026980733 0.00051917116 -0.0046659063 -0.0039474849 -393.10048 0 12900 -393.10048 -393.10048 3.1707802e-05 2.0254046e-05 5.1945864e-05 2.2923494e-05 -393.10048 0 13000 -393.10048 -393.10048 -1.5318588e-06 -2.2480622e-06 -1.0131212e-06 -1.3343931e-06 -393.10048 0 13100 -393.10048 -393.10048 -1.6809581e-08 -2.0403238e-08 -1.6620839e-08 -1.3404665e-08 -393.10048 0 13104 -393.10048 -393.10048 -8.5274503e-09 -6.8233928e-09 -1.3575699e-08 -5.1832589e-09 -393.10048 0 Loop time of 0.767965 on 1 procs for 760 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 = -393.0999029 -393.100478212 -393.100478212 Force two-norm initial, final = 0.307184 2.86437e-11 Force max component initial, final = 0.192429 1.63288e-11 Final line search alpha, max atom move = 1 1.63288e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59589 | 0.59589 | 0.59589 | 0.0 | 77.59 Neigh | 0.061562 | 0.061562 | 0.061562 | 0.0 | 8.02 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 2.49 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.11 Other | | 0.09038 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13104 -393.12855 -393.12855 -32.315492 206.01281 -172.96051 -129.99878 -393.12855 0 13200 -393.12903 -393.12903 -0.63871127 9.2287079 0.71204743 -11.856889 -393.12903 0 13300 -393.12904 -393.12904 0.248268 0.14789968 -0.027244778 0.62414911 -393.12904 0 13400 -393.12904 -393.12904 0.14848716 -0.028541313 0.14643386 0.32756895 -393.12904 0 13500 -393.12904 -393.12904 0.11635097 0.29366076 0.24036763 -0.18497548 -393.12904 0 13600 -393.12904 -393.12904 0.066310397 0.10475004 0.083217038 0.010964118 -393.12904 0 13700 -393.12904 -393.12904 7.1491893e-05 0.003144903 0.0044521539 -0.0073825812 -393.12904 0 13713 -393.12904 -393.12904 -0.00904221 -0.016396029 -0.0044028541 -0.0063277469 -393.12904 0 Loop time of 0.553958 on 1 procs for 609 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.12855283 -393.129035693 -393.129035693 Force two-norm initial, final = 0.365582 2.20091e-05 Force max component initial, final = 0.247757 1.97111e-05 Final line search alpha, max atom move = 1 1.97111e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48078 | 0.48078 | 0.48078 | 0.0 | 86.79 Neigh | 0.0087714 | 0.0087714 | 0.0087714 | 0.0 | 1.58 Comm | 0.014595 | 0.014595 | 0.014595 | 0.0 | 2.63 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.11 Other | | 0.04908 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13713 -393.15126 -393.15126 3.8381584 279.69722 -184.99463 -83.18812 -393.15126 0 13800 -393.15157 -393.15157 0.6992332 0.97931581 1.4404999 -0.32211614 -393.15157 0 13900 -393.15157 -393.15157 0.42192985 0.062780143 0.45322491 0.7497845 -393.15157 0 14000 -393.15157 -393.15157 0.43336936 0.31246371 0.24874399 0.73890038 -393.15157 0 14100 -393.15157 -393.15157 -0.11550754 -0.037227708 -0.047570574 -0.26172434 -393.15157 0 14200 -393.15157 -393.15157 -0.10572012 0.024593005 -0.077366722 -0.26438664 -393.15157 0 14300 -393.15157 -393.15157 -0.22999531 -0.1633408 -0.37776474 -0.1488804 -393.15157 0 14400 -393.15157 -393.15157 -0.06405155 -0.10275742 -0.1127081 0.023310871 -393.15157 0 14500 -393.15157 -393.15157 -0.014531666 0.0040464663 -0.047294355 -0.00034710969 -393.15157 0 14600 -393.15157 -393.15157 -0.00077911495 0.0001367206 0.000163212 -0.0026372775 -393.15157 0 14700 -393.15157 -393.15157 -0.0011070298 -0.0018270724 -0.0014553733 -3.8643626e-05 -393.15157 0 14800 -393.15157 -393.15157 -6.0928192e-05 6.283658e-05 5.2994067e-05 -0.00029861522 -393.15157 0 14869 -393.15157 -393.15157 -1.3655796e-07 -2.3818277e-07 -1.5517961e-07 -1.6311505e-08 -393.15157 0 Loop time of 1.19663 on 1 procs for 1156 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 = -393.151262422 -393.151570651 -393.151570651 Force two-norm initial, final = 0.418288 3.63388e-10 Force max component initial, final = 0.336353 2.86313e-10 Final line search alpha, max atom move = 1 2.86313e-10 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9702 | 0.9702 | 0.9702 | 0.0 | 81.08 Neigh | 0.023221 | 0.023221 | 0.023221 | 0.0 | 1.94 Comm | 0.051517 | 0.051517 | 0.051517 | 0.0 | 4.31 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.10 Other | | 0.1503 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13247 ave 13247 max 13247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13247 Ave neighs/atom = 114.198 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14869 -393.16264 -393.16264 0.99350117 246.47647 -197.30838 -46.18759 -393.16264 0 14900 -393.16279 -393.16279 -3.954344 3.7307043 -5.0349356 -10.558801 -393.16279 0 15000 -393.16279 -393.16279 -0.30081103 2.1535121 -1.6852678 -1.3706774 -393.16279 0 15100 -393.16279 -393.16279 0.020554249 0.1203195 -0.2346576 0.17600085 -393.16279 0 15200 -393.16279 -393.16279 -0.089508784 -0.2193657 -0.040249011 -0.008911647 -393.16279 0 15300 -393.16279 -393.16279 0.047124597 0.12760718 0.017390261 -0.0036236446 -393.16279 0 15400 -393.16279 -393.16279 0.040632704 0.031644574 0.089275516 0.00097802235 -393.16279 0 15500 -393.16279 -393.16279 -5.5393482e-05 -6.8851153e-05 -0.0053200527 0.0052227234 -393.16279 0 15592 -393.16279 -393.16279 -0.00077263973 0.0088999257 -0.00065408534 -0.01056376 -393.16279 0 Loop time of 0.539341 on 1 procs for 723 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.162639468 -393.162793804 -393.162793804 Force two-norm initial, final = 0.384612 1.69157e-05 Force max component initial, final = 0.296401 1.27042e-05 Final line search alpha, max atom move = 1 1.27042e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44596 | 0.44596 | 0.44596 | 0.0 | 82.69 Neigh | 0.0081236 | 0.0081236 | 0.0081236 | 0.0 | 1.51 Comm | 0.029063 | 0.029063 | 0.029063 | 0.0 | 5.39 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.13 Other | | 0.05538 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13256 ave 13256 max 13256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13256 Ave neighs/atom = 114.276 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15592 -393.15937 -393.15937 5.6254135 196.42281 -199.91826 20.37169 -393.15937 0 15600 -393.15946 -393.15946 -1.0797724 -2.2861862 -2.1404939 1.1873629 -393.15946 0 15700 -393.15946 -393.15946 -0.76013131 -1.6272511 -0.61413826 -0.039004617 -393.15946 0 15800 -393.15946 -393.15946 -0.25175853 -0.48973068 -0.2579514 -0.0075935211 -393.15946 0 15900 -393.15946 -393.15946 -0.060345691 -0.1288655 0.0051975951 -0.05736917 -393.15946 0 16000 -393.15946 -393.15946 -0.023662007 -0.077640538 0.37792457 -0.37127006 -393.15946 0 16100 -393.15946 -393.15946 0.0017657844 -0.00078607242 0.0080881234 -0.0020046979 -393.15946 0 16193 -393.15946 -393.15946 -1.3816802e-07 -6.7758776e-06 -3.1028834e-05 3.7390207e-05 -393.15946 0 Loop time of 0.504267 on 1 procs for 601 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 = -393.159372211 -393.159463528 -393.159463528 Force two-norm initial, final = 0.33826 1.19992e-07 Force max component initial, final = 0.240411 4.49629e-08 Final line search alpha, max atom move = 1 4.49629e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44277 | 0.44277 | 0.44277 | 0.0 | 87.80 Neigh | 0.002394 | 0.002394 | 0.002394 | 0.0 | 0.47 Comm | 0.013273 | 0.013273 | 0.013273 | 0.0 | 2.63 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.11 Other | | 0.04514 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13241 ave 13241 max 13241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13241 Ave neighs/atom = 114.147 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16193 -393.13735 -393.13735 21.49236 145.65664 -202.99925 121.81969 -393.13735 0 16200 -393.13764 -393.13764 18.030973 2.5399843 39.071107 12.481827 -393.13764 0 16300 -393.13772 -393.13772 -0.41443552 -0.30288739 -0.34585865 -0.59456053 -393.13772 0 16400 -393.13772 -393.13772 -0.62732711 -0.91816513 -0.14653052 -0.81728568 -393.13772 0 16500 -393.13772 -393.13772 -0.95536604 -1.3447531 -0.64503182 -0.87631317 -393.13772 0 16600 -393.13772 -393.13772 0.033414385 0.033852539 0.039915084 0.026475534 -393.13772 0 16700 -393.13772 -393.13772 -0.0030467254 -0.0028901486 -0.0078678293 0.0016178017 -393.13772 0 16800 -393.13772 -393.13772 -0.00020825627 -0.00021310929 -0.00023001478 -0.00018164473 -393.13772 0 16823 -393.13772 -393.13772 2.1280255e-06 -1.1309981e-05 7.0330751e-06 1.0660982e-05 -393.13772 0 Loop time of 0.805321 on 1 procs for 630 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 = -393.137353093 -393.137719918 -393.137719918 Force two-norm initial, final = 0.339216 3.557e-08 Force max component initial, final = 0.244118 1.35987e-08 Final line search alpha, max atom move = 1 1.35987e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71173 | 0.71173 | 0.71173 | 0.0 | 88.38 Neigh | 0.010116 | 0.010116 | 0.010116 | 0.0 | 1.26 Comm | 0.03125 | 0.03125 | 0.03125 | 0.0 | 3.88 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.08 Other | | 0.05144 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13233 ave 13233 max 13233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13233 Ave neighs/atom = 114.078 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16823 -393.09365 -393.09365 57.076584 94.635074 -186.66102 263.2557 -393.09365 0 16900 -393.09491 -393.09491 1.3437271 6.971027 7.3027029 -10.242549 -393.09491 0 17000 -393.09492 -393.09492 -0.81505706 -0.16734399 -2.3575389 0.079711744 -393.09492 0 17100 -393.09492 -393.09492 -0.33339499 -0.16827995 -0.3540815 -0.47782352 -393.09492 0 17200 -393.09492 -393.09492 0.021450061 0.13551289 0.14840155 -0.21956425 -393.09492 0 17300 -393.09492 -393.09492 0.17951629 0.14437491 0.17107293 0.22310102 -393.09492 0 17400 -393.09492 -393.09492 -0.0038330367 -0.023049067 0.016813071 -0.0052631132 -393.09492 0 17500 -393.09492 -393.09492 0.0092073863 0.010964868 0.0038426265 0.012814664 -393.09492 0 17515 -393.09492 -393.09492 0.0007602502 0.004958771 -0.0060951829 0.0034171625 -393.09492 0 Loop time of 0.713455 on 1 procs for 692 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 = -393.093646268 -393.094919284 -393.094919284 Force two-norm initial, final = 0.420152 1.2509e-05 Force max component initial, final = 0.316592 7.33267e-06 Final line search alpha, max atom move = 1 7.33267e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60194 | 0.60194 | 0.60194 | 0.0 | 84.37 Neigh | 0.015731 | 0.015731 | 0.015731 | 0.0 | 2.20 Comm | 0.016686 | 0.016686 | 0.016686 | 0.0 | 2.34 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.10 Other | | 0.07828 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13217 ave 13217 max 13217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13217 Ave neighs/atom = 113.94 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17515 -393.03012 -393.03012 124.433 80.13963 -145.41213 438.57151 -393.03012 0 17600 -393.03299 -393.03299 -8.0271938 -8.0128707 -30.869629 14.800918 -393.03299 0 17700 -393.03306 -393.03306 3.9935264 7.4809733 0.15261923 4.3469867 -393.03306 0 17800 -393.03306 -393.03306 0.81746217 -1.2810165 4.6237995 -0.89039652 -393.03306 0 17900 -393.03306 -393.03306 0.39258438 -0.029040211 0.61331243 0.59348092 -393.03306 0 18000 -393.03306 -393.03306 0.16817929 0.12243024 0.30025486 0.081852782 -393.03306 0 18100 -393.03306 -393.03306 0.013293899 0.01052923 0.0202079 0.009144568 -393.03306 0 18171 -393.03306 -393.03306 -0.0033604652 -0.007345221 -0.0069529326 0.004216758 -393.03306 0 Loop time of 0.640242 on 1 procs for 656 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 = -393.03012005 -393.033061667 -393.033061667 Force two-norm initial, final = 0.590238 1.9972e-05 Force max component initial, final = 0.527476 8.83608e-06 Final line search alpha, max atom move = 1 8.83608e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46715 | 0.46715 | 0.46715 | 0.0 | 72.97 Neigh | 0.085534 | 0.085534 | 0.085534 | 0.0 | 13.36 Comm | 0.018675 | 0.018675 | 0.018675 | 0.0 | 2.92 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.10 Other | | 0.06811 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 137 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18171 -392.9532 -392.9532 189.58523 74.000665 -98.077301 592.83231 -392.9532 0 18200 -392.95767 -392.95767 147.68768 94.172745 179.25924 169.63104 -392.95767 0 18300 -392.95801 -392.95801 -0.46575772 -0.25781433 -0.32382877 -0.81563008 -392.95801 0 18400 -392.95801 -392.95801 0.9281443 1.7908232 0.45084613 0.54276358 -392.95801 0 18500 -392.95801 -392.95801 0.38693489 0.62833129 0.31080096 0.22167243 -392.95801 0 18600 -392.95801 -392.95801 0.028192326 0.022712849 0.00022529176 0.061638836 -392.95801 0 18609 -392.95801 -392.95801 0.019102106 0.010104998 0.07700984 -0.029808521 -392.95801 0 Loop time of 0.511497 on 1 procs for 438 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 = -392.953198755 -392.958006939 -392.958006939 Force two-norm initial, final = 0.761816 0.000101735 Force max component initial, final = 0.713143 9.26791e-05 Final line search alpha, max atom move = 1 9.26791e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3946 | 0.3946 | 0.3946 | 0.0 | 77.15 Neigh | 0.037437 | 0.037437 | 0.037437 | 0.0 | 7.32 Comm | 0.011892 | 0.011892 | 0.011892 | 0.0 | 2.32 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.09 Other | | 0.06701 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13265 ave 13265 max 13265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13265 Ave neighs/atom = 114.353 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18609 -392.87049 -392.87049 231.80307 57.561179 -55.657533 693.50555 -392.87049 0 18700 -392.87659 -392.87659 -0.21014726 3.3657869 -1.9428675 -2.0533611 -392.87659 0 18800 -392.87664 -392.87664 -0.12824387 -1.8196345 1.6516771 -0.21677422 -392.87664 0 18900 -392.87665 -392.87665 -0.032987759 -0.2191563 -0.15841398 0.278607 -392.87665 0 19000 -392.87665 -392.87665 0.029001342 0.12915991 0.16806914 -0.21022502 -392.87665 0 19100 -392.87665 -392.87665 0.0017491021 0.0023722611 0.0021823314 0.00069271392 -392.87665 0 19200 -392.87665 -392.87665 0.00043832418 0.00023926554 0.00065593144 0.00041977558 -392.87665 0 19300 -392.87665 -392.87665 1.7227915e-07 1.4159348e-07 1.6198819e-07 2.1325578e-07 -392.87665 0 19305 -392.87665 -392.87665 -1.0165367e-07 -6.0652442e-07 -2.2892524e-07 5.3048865e-07 -392.87665 0 Loop time of 0.570248 on 1 procs for 696 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.870490868 -392.876645343 -392.876645343 Force two-norm initial, final = 0.877503 1.07439e-09 Force max component initial, final = 0.834488 7.30175e-10 Final line search alpha, max atom move = 1 7.30175e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46385 | 0.46385 | 0.46385 | 0.0 | 81.34 Neigh | 0.030897 | 0.030897 | 0.030897 | 0.0 | 5.42 Comm | 0.018374 | 0.018374 | 0.018374 | 0.0 | 3.22 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.14 Other | | 0.0562 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13217 ave 13217 max 13217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13217 Ave neighs/atom = 113.94 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19305 -392.78813 -392.78813 246.20425 24.739237 -24.184438 738.05795 -392.78813 0 19400 -392.7948 -392.7948 3.7460498 6.1129844 2.9520969 2.1730681 -392.7948 0 19500 -392.79482 -392.79482 -1.3734081 -3.5377019 -2.4074992 1.8249767 -392.79482 0 19600 -392.79482 -392.79482 -0.33337894 -0.36687163 -0.29869148 -0.33457371 -392.79482 0 19700 -392.79482 -392.79482 0.13109554 0.5398356 0.040454709 -0.18700368 -392.79482 0 19800 -392.79482 -392.79482 0.24754897 0.32293136 0.089756338 0.3299592 -392.79482 0 19900 -392.79482 -392.79482 0.02227694 0.026130722 0.015693416 0.025006681 -392.79482 0 20000 -392.79482 -392.79482 0.0046761846 0.0010235509 0.010922823 0.0020821803 -392.79482 0 20100 -392.79482 -392.79482 -4.2637765e-06 1.5967942e-05 2.7024206e-05 -5.5783478e-05 -392.79482 0 20200 -392.79482 -392.79482 7.0956934e-06 6.6985042e-06 1.2082056e-05 2.5065198e-06 -392.79482 0 20300 -392.79482 -392.79482 -1.859319e-09 -5.8324213e-09 -4.1183358e-09 4.3728003e-09 -392.79482 0 20355 -392.79482 -392.79482 2.8545037e-08 2.4173551e-08 3.8608208e-08 2.2853351e-08 -392.79482 0 Loop time of 1.51494 on 1 procs for 1050 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 = -392.788134653 -392.794824588 -392.794824588 Force two-norm initial, final = 0.927571 6.22604e-11 Force max component initial, final = 0.888416 4.64936e-11 Final line search alpha, max atom move = 1 4.64936e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2614 | 1.2614 | 1.2614 | 0.0 | 83.27 Neigh | 0.055098 | 0.055098 | 0.055098 | 0.0 | 3.64 Comm | 0.057166 | 0.057166 | 0.057166 | 0.0 | 3.77 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.07 Other | | 0.14 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13217 ave 13217 max 13217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13217 Ave neighs/atom = 113.94 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20355 -392.71 -392.71 234.90751 -21.379408 -4.9562064 731.05814 -392.71 0 20400 -392.71613 -392.71613 25.272325 -7.3233273 61.28043 21.859873 -392.71613 0 20500 -392.71639 -392.71639 -2.3667788 -0.27361267 -1.3837203 -5.4430036 -392.71639 0 20600 -392.71639 -392.71639 0.12723889 1.2773719 -1.225057 0.32940173 -392.71639 0 20700 -392.71639 -392.71639 0.34799389 -0.42887821 0.32516525 1.1476946 -392.71639 0 20800 -392.71639 -392.71639 0.58623601 0.8369828 0.20768189 0.71404333 -392.71639 0 20900 -392.71639 -392.71639 0.095043162 0.27644318 0.050120811 -0.041434501 -392.71639 0 21000 -392.71639 -392.71639 0.031897454 0.077386119 0.01615244 0.0021538043 -392.71639 0 21100 -392.71639 -392.71639 -0.00010139563 -0.00030672405 9.9183006e-05 -9.6645853e-05 -392.71639 0 21200 -392.71639 -392.71639 -1.2281357e-06 -1.2562519e-06 -1.3034253e-06 -1.1247301e-06 -392.71639 0 21300 -392.71639 -392.71639 4.4583561e-08 5.6011642e-08 2.1715526e-08 5.6023514e-08 -392.71639 0 21319 -392.71639 -392.71639 -2.8227951e-09 -9.4755828e-09 -2.9169517e-09 3.9241491e-09 -392.71639 0 Loop time of 0.944181 on 1 procs for 964 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 = -392.709995417 -392.716391466 -392.716391466 Force two-norm initial, final = 0.91705 1.56077e-11 Force max component initial, final = 0.880341 1.14172e-11 Final line search alpha, max atom move = 1 1.14172e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77617 | 0.77617 | 0.77617 | 0.0 | 82.21 Neigh | 0.024558 | 0.024558 | 0.024558 | 0.0 | 2.60 Comm | 0.023467 | 0.023467 | 0.023467 | 0.0 | 2.49 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.10 Other | | 0.1188 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13208 ave 13208 max 13208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13208 Ave neighs/atom = 113.862 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21319 -392.63798 -392.63798 218.7102 -50.322295 13.970563 692.48233 -392.63798 0 21400 -392.64356 -392.64356 0.31050477 1.7226213 1.6025226 -2.3936296 -392.64356 0 21500 -392.64365 -392.64365 -2.6427322 -4.1477505 2.9894354 -6.7698815 -392.64365 0 21600 -392.64366 -392.64366 0.067062034 0.29540375 0.24346638 -0.33768403 -392.64366 0 21700 -392.64366 -392.64366 0.027226411 0.37665143 0.098424181 -0.39339638 -392.64366 0 21800 -392.64366 -392.64366 0.00027635224 0.00066187637 0.0011180749 -0.00095089455 -392.64366 0 21900 -392.64366 -392.64366 -1.3897387e-06 -1.734814e-05 -1.6004663e-06 1.477939e-05 -392.64366 0 22000 -392.64366 -392.64366 -1.1233982e-06 4.7129402e-06 2.0047748e-07 -8.2836122e-06 -392.64366 0 22100 -392.64366 -392.64366 -7.7066885e-10 4.4052546e-08 -3.1831578e-08 -1.4532975e-08 -392.64366 0 22119 -392.64366 -392.64366 1.0174228e-09 -2.5081038e-08 2.0853409e-08 7.2798966e-09 -392.64366 0 Loop time of 1.18899 on 1 procs for 800 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 = -392.637984235 -392.64365523 -392.64365523 Force two-norm initial, final = 0.869791 4.06513e-11 Force max component initial, final = 0.834222 3.02325e-11 Final line search alpha, max atom move = 1 3.02325e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92033 | 0.92033 | 0.92033 | 0.0 | 77.40 Neigh | 0.12951 | 0.12951 | 0.12951 | 0.0 | 10.89 Comm | 0.020614 | 0.020614 | 0.020614 | 0.0 | 1.73 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.06 Other | | 0.1176 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13173 ave 13173 max 13173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13173 Ave neighs/atom = 113.56 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22119 -392.57389 -392.57389 205.48622 -52.526895 34.778243 634.20731 -392.57389 0 22200 -392.57855 -392.57855 8.2415258 6.8538286 6.6664727 11.204276 -392.57855 0 22300 -392.57861 -392.57861 0.66850616 0.058390275 0.88739265 1.0597356 -392.57861 0 22400 -392.57861 -392.57861 0.68384827 0.73195844 0.52656697 0.79301939 -392.57861 0 22500 -392.57861 -392.57861 -0.1322337 -0.12587178 -0.15259128 -0.11823804 -392.57861 0 22600 -392.57861 -392.57861 0.0014879238 0.00035923616 0.0056006538 -0.0014961186 -392.57861 0 22700 -392.57861 -392.57861 -0.00075667399 -0.00071934587 -0.0010372906 -0.00051338554 -392.57861 0 22800 -392.57861 -392.57861 1.0429852e-05 7.3279077e-06 1.2521276e-05 1.1440374e-05 -392.57861 0 22900 -392.57861 -392.57861 4.1726291e-09 1.2825844e-08 -9.7802791e-08 9.7494834e-08 -392.57861 0 22966 -392.57861 -392.57861 4.3016677e-09 -2.1557018e-09 -2.6194672e-09 1.7680172e-08 -392.57861 0 Loop time of 1.19466 on 1 procs for 847 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 = -392.573893045 -392.578612206 -392.578612206 Force two-norm initial, final = 0.797688 2.19412e-11 Force max component initial, final = 0.76432 2.13053e-11 Final line search alpha, max atom move = 1 2.13053e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9643 | 0.9643 | 0.9643 | 0.0 | 80.72 Neigh | 0.02703 | 0.02703 | 0.02703 | 0.0 | 2.26 Comm | 0.051148 | 0.051148 | 0.051148 | 0.0 | 4.28 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.07 Other | | 0.1512 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13133 ave 13133 max 13133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13133 Ave neighs/atom = 113.216 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22966 -392.51837 -392.51837 167.14495 -78.295853 46.687299 533.04339 -392.51837 0 23000 -392.52153 -392.52153 -28.564842 16.171477 -63.891871 -37.974132 -392.52153 0 23100 -392.52175 -392.52175 -0.5491113 0.40027794 -0.88119938 -1.1664125 -392.52175 0 23200 -392.52175 -392.52175 1.078403 0.95140837 1.2952002 0.98860043 -392.52175 0 23300 -392.52175 -392.52175 -0.12406765 -0.1413614 0.15468737 -0.38552892 -392.52175 0 23400 -392.52175 -392.52175 0.1117825 0.3038125 -0.085679725 0.11721473 -392.52175 0 23500 -392.52175 -392.52175 -0.037501268 -0.017533941 -0.055460672 -0.039509192 -392.52175 0 23600 -392.52175 -392.52175 0.016519466 0.039686138 -0.021361157 0.031233418 -392.52175 0 23700 -392.52175 -392.52175 0.0045451626 0.0068965102 0.0081727883 -0.0014338109 -392.52175 0 23800 -392.52175 -392.52175 6.2403593e-06 6.2192416e-05 4.831292e-05 -9.1784258e-05 -392.52175 0 23900 -392.52175 -392.52175 -2.5728833e-09 1.8806399e-08 -6.6707402e-09 -1.9854308e-08 -392.52175 0 23910 -392.52175 -392.52175 -9.829354e-09 -3.9788037e-08 -4.7198157e-08 5.7498132e-08 -392.52175 0 Loop time of 1.02438 on 1 procs for 944 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 = -392.518369834 -392.52175129 -392.52175129 Force two-norm initial, final = 0.677259 1.03304e-10 Force max component initial, final = 0.642646 6.93155e-11 Final line search alpha, max atom move = 1 6.93155e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84527 | 0.84527 | 0.84527 | 0.0 | 82.51 Neigh | 0.035472 | 0.035472 | 0.035472 | 0.0 | 3.46 Comm | 0.023072 | 0.023072 | 0.023072 | 0.0 | 2.25 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.09 Other | | 0.1194 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13133 ave 13133 max 13133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13133 Ave neighs/atom = 113.216 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23910 -392.47037 -392.47037 137.98435 -71.594901 49.444905 436.10304 -392.47037 0 24000 -392.4727 -392.4727 -3.7768329 -16.232875 -6.2423618 11.144738 -392.4727 0 24100 -392.47272 -392.47272 0.49297485 0.87710186 0.92028624 -0.31846356 -392.47272 0 24200 -392.47272 -392.47272 1.9693383 0.71121075 1.3096391 3.887165 -392.47272 0 24300 -392.47272 -392.47272 0.18559251 -0.11292763 0.38050489 0.28920026 -392.47272 0 24400 -392.47272 -392.47272 0.17299796 0.29222538 0.079206582 0.14756191 -392.47272 0 24500 -392.47272 -392.47272 0.12204461 0.084315857 0.18540183 0.096416157 -392.47272 0 24600 -392.47272 -392.47272 0.17088916 0.27832029 0.039036509 0.19531068 -392.47272 0 24700 -392.47272 -392.47272 0.0019941864 5.7918056e-05 0.0039260667 0.0019985745 -392.47272 0 24800 -392.47272 -392.47272 5.3257022e-06 2.2252764e-05 4.3113642e-05 -4.93893e-05 -392.47272 0 24866 -392.47272 -392.47272 6.0740604e-07 5.7158205e-07 7.23859e-07 5.2677707e-07 -392.47272 0 Loop time of 0.744128 on 1 procs for 956 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 = -392.47037103 -392.472719315 -392.472719315 Force two-norm initial, final = 0.557759 1.38924e-09 Force max component initial, final = 0.525937 8.73119e-10 Final line search alpha, max atom move = 1 8.73119e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5757 | 0.5757 | 0.5757 | 0.0 | 77.37 Neigh | 0.041924 | 0.041924 | 0.041924 | 0.0 | 5.63 Comm | 0.032853 | 0.032853 | 0.032853 | 0.0 | 4.41 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.11 Other | | 0.09264 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13127 ave 13127 max 13127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13127 Ave neighs/atom = 113.164 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24866 -392.43106 -392.43106 126.55103 -24.270058 44.474695 359.44846 -392.43106 0 24900 -392.43262 -392.43262 -3.4599795 -8.6512949 -2.2684612 0.53981757 -392.43262 0 25000 -392.4327 -392.4327 0.085986279 0.035604988 0.0041309303 0.21822292 -392.4327 0 25100 -392.4327 -392.4327 -0.11728586 0.32985447 -0.28327919 -0.39843284 -392.4327 0 25200 -392.4327 -392.4327 -0.078911249 0.046828083 -0.083017595 -0.20054424 -392.4327 0 25300 -392.4327 -392.4327 -0.0059029571 0.00082306119 -0.0026406217 -0.015891311 -392.4327 0 25400 -392.4327 -392.4327 -0.001067716 -0.0030965985 0.00056939801 -0.00067594745 -392.4327 0 25500 -392.4327 -392.4327 -1.0363453e-05 -5.6491183e-05 4.2902287e-06 2.1110596e-05 -392.4327 0 25514 -392.4327 -392.4327 -5.4103827e-05 -8.3021749e-05 -7.7024805e-05 -2.264927e-06 -392.4327 0 Loop time of 0.593067 on 1 procs for 648 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 = -392.431063225 -392.432702372 -392.432702372 Force two-norm initial, final = 0.455972 1.41271e-07 Force max component initial, final = 0.433607 1.00181e-07 Final line search alpha, max atom move = 1 1.00181e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50002 | 0.50002 | 0.50002 | 0.0 | 84.31 Neigh | 0.017651 | 0.017651 | 0.017651 | 0.0 | 2.98 Comm | 0.015293 | 0.015293 | 0.015293 | 0.0 | 2.58 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.10 Other | | 0.05939 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13106 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13106 Ave neighs/atom = 112.983 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25514 -392.40181 -392.40181 108.258 11.643889 33.537117 279.59299 -392.40181 0 25600 -392.40281 -392.40281 -6.2003854 2.6789149 -3.5516689 -17.728402 -392.40281 0 25700 -392.40282 -392.40282 0.23459972 -0.42885495 0.32454489 0.80810921 -392.40282 0 25800 -392.40282 -392.40282 0.37904787 0.36035431 0.088649246 0.68814004 -392.40282 0 25900 -392.40282 -392.40282 0.007198562 0.099872539 -0.12518268 0.04690583 -392.40282 0 26000 -392.40282 -392.40282 3.7122763e-05 7.1968887e-05 3.5967171e-05 3.4322304e-06 -392.40282 0 26051 -392.40282 -392.40282 -9.5253959e-05 -2.560237e-05 -4.5207272e-05 -0.00021495223 -392.40282 0 Loop time of 0.606724 on 1 procs for 537 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 = -392.401808537 -392.402822951 -392.402822951 Force two-norm initial, final = 0.354108 2.68772e-07 Force max component initial, final = 0.33736 2.59368e-07 Final line search alpha, max atom move = 1 2.59368e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47739 | 0.47739 | 0.47739 | 0.0 | 78.68 Neigh | 0.033372 | 0.033372 | 0.033372 | 0.0 | 5.50 Comm | 0.045058 | 0.045058 | 0.045058 | 0.0 | 7.43 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.08 Other | | 0.05035 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13096 ave 13096 max 13096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13096 Ave neighs/atom = 112.897 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26051 -392.38274 -392.38274 76.740318 20.423738 18.304082 191.49313 -392.38274 0 26100 -392.3832 -392.3832 1.9114773 -0.52120763 6.9781609 -0.72252154 -392.3832 0 26200 -392.38322 -392.38322 -0.32629234 -0.49010699 0.043840499 -0.53261054 -392.38322 0 26295 -392.38322 -392.38322 0.055704307 0.078120534 0.065006582 0.023985805 -392.38322 0 Loop time of 0.169748 on 1 procs for 244 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.382735085 -392.383221417 -392.383221417 Force two-norm initial, final = 0.243002 0.0001419 Force max component initial, final = 0.231106 9.42943e-05 Final line search alpha, max atom move = 1 9.42943e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13213 | 0.13213 | 0.13213 | 0.0 | 77.84 Neigh | 0.014648 | 0.014648 | 0.014648 | 0.0 | 8.63 Comm | 0.0061004 | 0.0061004 | 0.0061004 | 0.0 | 3.59 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.03 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.12 Other | | 0.01662 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13096 ave 13096 max 13096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13096 Ave neighs/atom = 112.897 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26295 -392.37307 -392.37307 36.103803 6.4597839 3.6707086 98.180915 -392.37307 0 26300 -392.37316 -392.37316 -66.156041 -82.917373 -79.979333 -35.571417 -392.37316 0 26400 -392.3732 -392.3732 -0.069658651 -0.13482273 -0.13454798 0.060394759 -392.3732 0 26500 -392.3732 -392.3732 -0.015124468 -0.040600118 -0.03542149 0.030648204 -392.3732 0 26600 -392.3732 -392.3732 -0.00038733226 0.0017534881 0.0027299849 -0.0056454697 -392.3732 0 26700 -392.3732 -392.3732 -3.9120237e-06 -5.4906938e-06 -5.6036286e-06 -6.4174866e-07 -392.3732 0 26769 -392.3732 -392.3732 -4.5887165e-08 -7.8815655e-08 -6.6181006e-08 7.3351651e-09 -392.3732 0 Loop time of 0.507592 on 1 procs for 474 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 = -392.373068636 -392.37320255 -392.37320255 Force two-norm initial, final = 0.123913 1.24812e-10 Force max component initial, final = 0.118509 9.5141e-11 Final line search alpha, max atom move = 1 9.5141e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4562 | 0.4562 | 0.4562 | 0.0 | 89.88 Neigh | 0.007319 | 0.007319 | 0.007319 | 0.0 | 1.44 Comm | 0.010233 | 0.010233 | 0.010233 | 0.0 | 2.02 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.09 Other | | 0.03329 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13105 ave 13105 max 13105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13105 Ave neighs/atom = 112.974 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26769 -392.37199 -392.37199 3.5811965 1.7002269 -2.245527 11.28889 -392.37199 0 26800 -392.372 -392.372 -1.7991301 -2.824929 -2.6081644 0.03570308 -392.372 0 26900 -392.372 -392.372 -1.0768195 -2.1909229 -0.56792936 -0.47160618 -392.372 0 27000 -392.372 -392.372 -0.31590368 -0.28202329 -0.058549877 -0.60713789 -392.372 0 27100 -392.372 -392.372 -0.10208444 -0.11590311 -0.16186907 -0.028481124 -392.372 0 27200 -392.372 -392.372 -0.00011740984 0.00028359207 0.00039838551 -0.0010342071 -392.372 0 27300 -392.372 -392.372 -1.9854696e-05 1.7839275e-05 -5.9213119e-05 -1.8190243e-05 -392.372 0 27400 -392.372 -392.372 -1.6199782e-08 -3.0708256e-08 -6.9619123e-08 5.1728032e-08 -392.372 0 27412 -392.372 -392.372 -1.155534e-08 4.3782107e-08 -3.8727232e-08 -3.9720895e-08 -392.372 0 Loop time of 0.474953 on 1 procs for 643 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 = -392.371992887 -392.372000244 -392.372000244 Force two-norm initial, final = 0.0163885 9.56782e-11 Force max component initial, final = 0.0136272 5.28513e-11 Final line search alpha, max atom move = 1 5.28513e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41336 | 0.41336 | 0.41336 | 0.0 | 87.03 Neigh | 0.0020955 | 0.0020955 | 0.0020955 | 0.0 | 0.44 Comm | 0.013578 | 0.013578 | 0.013578 | 0.0 | 2.86 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.12 Other | | 0.0452 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13105 ave 13105 max 13105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13105 Ave neighs/atom = 112.974 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27412 -392.37947 -392.37947 -25.517544 3.8807789 -6.9333068 -73.500105 -392.37947 0 27500 -392.37955 -392.37955 -0.59552033 -1.717186 -1.1592454 1.0898703 -392.37955 0 27600 -392.37955 -392.37955 0.64809752 0.65679922 1.4927276 -0.20523424 -392.37955 0 27700 -392.37955 -392.37955 0.21037476 0.31880124 0.39632357 -0.084000528 -392.37955 0 27800 -392.37955 -392.37955 -0.35272801 -0.44110431 -0.20105648 -0.41602323 -392.37955 0 27879 -392.37955 -392.37955 0.0052730836 0.0053187094 0.010339042 0.00016149962 -392.37955 0 Loop time of 0.609996 on 1 procs for 467 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 = -392.379469879 -392.379548206 -392.379548206 Force two-norm initial, final = 0.09298 4.46555e-05 Force max component initial, final = 0.0887254 1.24801e-05 Final line search alpha, max atom move = 1 1.24801e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54315 | 0.54315 | 0.54315 | 0.0 | 89.04 Neigh | 0.0089607 | 0.0089607 | 0.0089607 | 0.0 | 1.47 Comm | 0.010166 | 0.010166 | 0.010166 | 0.0 | 1.67 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.07 Other | | 0.04722 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13105 ave 13105 max 13105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13105 Ave neighs/atom = 112.974 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27879 -392.39617 -392.39617 -65.572132 -12.157728 -17.751862 -166.80681 -392.39617 0 27900 -392.39651 -392.39651 -50.860743 -92.596056 -22.149185 -37.836988 -392.39651 0 28000 -392.39655 -392.39655 -0.94802875 -2.0956403 -2.1333075 1.3848616 -392.39655 0 28100 -392.39655 -392.39655 -0.0059276404 0.020636537 0.01281792 -0.051237378 -392.39655 0 28200 -392.39655 -392.39655 -0.0011829182 -0.0069641605 -0.00054254396 0.0039579499 -392.39655 0 28245 -392.39655 -392.39655 -0.0061983338 -0.0060713423 -0.0060857022 -0.0064379568 -392.39655 0 Loop time of 0.343125 on 1 procs for 366 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.39617451 -392.396548725 -392.396548725 Force two-norm initial, final = 0.210744 1.31157e-05 Force max component initial, final = 0.201349 7.77105e-06 Final line search alpha, max atom move = 1 7.77105e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26073 | 0.26073 | 0.26073 | 0.0 | 75.99 Neigh | 0.01702 | 0.01702 | 0.01702 | 0.0 | 4.96 Comm | 0.0087483 | 0.0087483 | 0.0087483 | 0.0 | 2.55 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.10 Other | | 0.05622 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13121 ave 13121 max 13121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13121 Ave neighs/atom = 113.112 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28245 -392.42306 -392.42306 -101.58341 -13.54525 -33.043599 -258.16137 -392.42306 0 28300 -392.4239 -392.4239 0.61437909 3.3877085 -9.4432275 7.8986563 -392.4239 0 28400 -392.42394 -392.42394 -0.72214419 -0.25692934 -0.18786006 -1.7216432 -392.42394 0 28500 -392.42394 -392.42394 -0.54335484 -1.2120032 -0.41623533 -0.0018260173 -392.42394 0 28600 -392.42394 -392.42394 0.017147298 0.020963118 0.0081122192 0.022366556 -392.42394 0 28700 -392.42394 -392.42394 -0.0045218687 0.004690585 -0.034979851 0.01672366 -392.42394 0 28800 -392.42394 -392.42394 8.8847308e-05 -0.00064581225 -0.0012492978 0.002161652 -392.42394 0 28900 -392.42394 -392.42394 0.00020709639 0.00028414006 0.00031315598 2.3993136e-05 -392.42394 0 29000 -392.42394 -392.42394 1.0338163e-06 5.1604628e-06 -2.2983653e-05 2.0924639e-05 -392.42394 0 29081 -392.42394 -392.42394 2.232572e-08 1.6378695e-08 8.3910983e-08 -3.3312519e-08 -392.42394 0 Loop time of 0.669887 on 1 procs for 836 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.423062248 -392.423939262 -392.423939262 Force two-norm initial, final = 0.32622 1.18258e-10 Force max component initial, final = 0.31158 1.01256e-10 Final line search alpha, max atom move = 1 1.01256e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56773 | 0.56773 | 0.56773 | 0.0 | 84.75 Neigh | 0.02477 | 0.02477 | 0.02477 | 0.0 | 3.70 Comm | 0.019067 | 0.019067 | 0.019067 | 0.0 | 2.85 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.12 Other | | 0.05736 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29081 -392.46049 -392.46049 -124.68843 11.255245 -45.086313 -340.23423 -392.46049 0 29100 -392.46181 -392.46181 -26.748128 -21.355618 8.8890354 -67.777801 -392.46181 0 29200 -392.46199 -392.46199 -0.41771502 -0.75294833 -0.37538995 -0.12480677 -392.46199 0 29300 -392.46199 -392.46199 -0.14430541 0.015768435 -0.29470971 -0.15397496 -392.46199 0 29400 -392.46199 -392.46199 -0.23597791 -0.08314739 -0.4452221 -0.17956425 -392.46199 0 29500 -392.46199 -392.46199 0.52922 0.88924118 0.50385609 0.19456274 -392.46199 0 29600 -392.46199 -392.46199 0.071435585 -0.17907302 0.11265471 0.28072507 -392.46199 0 29700 -392.46199 -392.46199 0.020009925 -0.022364138 0.015332532 0.067061382 -392.46199 0 29800 -392.46199 -392.46199 0.01507923 0.029001804 0.001238026 0.014997861 -392.46199 0 29900 -392.46199 -392.46199 -0.020099977 -0.015010282 -0.040265678 -0.0050239694 -392.46199 0 29916 -392.46199 -392.46199 0.0019477517 -0.012402488 0.00034859088 0.017897152 -392.46199 0 Loop time of 0.682131 on 1 procs for 835 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 = -392.46049217 -392.46198707 -392.46198707 Force two-norm initial, final = 0.429584 2.64385e-05 Force max component initial, final = 0.410551 2.1596e-05 Final line search alpha, max atom move = 1 2.1596e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55564 | 0.55564 | 0.55564 | 0.0 | 81.46 Neigh | 0.025587 | 0.025587 | 0.025587 | 0.0 | 3.75 Comm | 0.031086 | 0.031086 | 0.031086 | 0.0 | 4.56 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.11 Other | | 0.06889 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29916 -392.50775 -392.50775 -136.03628 55.806888 -52.344114 -411.57163 -392.50775 0 30000 -392.50989 -392.50989 -17.685647 -11.411969 -34.63214 -7.012834 -392.50989 0 30100 -392.5099 -392.5099 1.1323387 1.8133654 1.7421165 -0.15846596 -392.5099 0 30200 -392.5099 -392.5099 0.1745936 1.4750015 0.24228952 -1.1935102 -392.5099 0 30300 -392.5099 -392.5099 -0.070461621 -0.19871906 0.32808097 -0.34074677 -392.5099 0 30400 -392.5099 -392.5099 0.069499439 0.025505807 0.063797228 0.11919528 -392.5099 0 30500 -392.5099 -392.5099 -0.010099365 -0.035640037 -0.019472883 0.024814826 -392.5099 0 30600 -392.5099 -392.5099 -0.004219464 0.010034624 -0.01376746 -0.0089255563 -392.5099 0 30700 -392.5099 -392.5099 -0.00010581897 0.00039826454 0.00046565176 -0.0011813732 -392.5099 0 30800 -392.5099 -392.5099 -2.4108122e-06 -4.6236539e-06 -1.7067776e-05 1.4458994e-05 -392.5099 0 30900 -392.5099 -392.5099 -1.8983134e-08 -3.5699542e-08 -3.1284446e-08 1.0034585e-08 -392.5099 0 30950 -392.5099 -392.5099 -8.9714341e-09 -9.2891862e-09 -1.0532247e-08 -7.0928694e-09 -392.5099 0 Loop time of 0.894105 on 1 procs for 1034 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 = -392.507753226 -392.509904779 -392.509904779 Force two-norm initial, final = 0.523159 2.62009e-11 Force max component initial, final = 0.496509 1.27035e-11 Final line search alpha, max atom move = 1 1.27035e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70675 | 0.70675 | 0.70675 | 0.0 | 79.05 Neigh | 0.039918 | 0.039918 | 0.039918 | 0.0 | 4.46 Comm | 0.034391 | 0.034391 | 0.034391 | 0.0 | 3.85 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.10 Other | | 0.112 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30950 -392.56337 -392.56337 -149.5917 84.850017 -53.230087 -480.39501 -392.56337 0 31000 -392.56618 -392.56618 12.295512 0.31977082 20.134896 16.431868 -392.56618 0 31100 -392.56627 -392.56627 0.24949232 0.14858767 0.0026575767 0.5972317 -392.56627 0 31200 -392.56627 -392.56627 0.52334942 0.66497749 0.94492954 -0.039858759 -392.56627 0 31300 -392.56627 -392.56627 0.24368269 0.13099973 -0.029983394 0.63003172 -392.56627 0 31400 -392.56627 -392.56627 -0.020857741 0.075646784 -0.017743105 -0.1204769 -392.56627 0 31500 -392.56627 -392.56627 -0.00012946618 -0.002485651 -0.00040824938 0.0025055019 -392.56627 0 31600 -392.56627 -392.56627 -9.6127529e-07 3.4889633e-06 -1.1005003e-06 -5.2722889e-06 -392.56627 0 31700 -392.56627 -392.56627 5.7895558e-07 5.5945505e-07 6.3019824e-07 5.4721346e-07 -392.56627 0 31756 -392.56627 -392.56627 7.5908143e-09 -1.405202e-08 2.5336087e-08 1.1488376e-08 -392.56627 0 Loop time of 0.691066 on 1 procs for 806 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 = -392.563369483 -392.566270772 -392.566270772 Force two-norm initial, final = 0.612798 3.77136e-11 Force max component initial, final = 0.57938 3.0551e-11 Final line search alpha, max atom move = 1 3.0551e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56219 | 0.56219 | 0.56219 | 0.0 | 81.35 Neigh | 0.039546 | 0.039546 | 0.039546 | 0.0 | 5.72 Comm | 0.018157 | 0.018157 | 0.018157 | 0.0 | 2.63 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.10 Other | | 0.07033 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31756 -392.62679 -392.62679 -185.98471 54.74042 -46.370216 -566.32432 -392.62679 0 31800 -392.63061 -392.63061 -3.9788311 14.957076 -13.894779 -12.99879 -392.63061 0 31900 -392.63076 -392.63076 -0.49411208 -0.44621662 -0.76972946 -0.26639016 -392.63076 0 32000 -392.63076 -392.63076 -0.24911964 -0.034235186 -0.63360287 -0.079520857 -392.63076 0 32100 -392.63076 -392.63076 -0.19993939 0.055501361 -0.19934136 -0.45597819 -392.63076 0 32200 -392.63076 -392.63076 0.045683739 0.13646076 0.13994714 -0.13935668 -392.63076 0 32300 -392.63076 -392.63076 0.08686132 0.111809 -0.0080347741 0.15680973 -392.63076 0 32400 -392.63076 -392.63076 0.016844487 0.063514683 0.012489154 -0.025470375 -392.63076 0 32500 -392.63076 -392.63076 7.7592456e-06 0.00046769258 0.00028858642 -0.00073300126 -392.63076 0 32600 -392.63076 -392.63076 -3.0842902e-05 -3.1241371e-05 -2.7701061e-05 -3.3586272e-05 -392.63076 0 32697 -392.63076 -392.63076 -8.5679863e-09 -5.2936656e-08 2.3715813e-08 3.5168835e-09 -392.63076 0 Loop time of 0.99224 on 1 procs for 941 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.626791292 -392.630760072 -392.630760072 Force two-norm initial, final = 0.712739 7.01892e-11 Force max component initial, final = 0.68282 6.3794e-11 Final line search alpha, max atom move = 1 6.3794e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82796 | 0.82796 | 0.82796 | 0.0 | 83.44 Neigh | 0.021873 | 0.021873 | 0.021873 | 0.0 | 2.20 Comm | 0.049083 | 0.049083 | 0.049083 | 0.0 | 4.95 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.0923 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32697 -392.6984 -392.6984 -212.98182 39.780354 -31.074039 -647.65179 -392.6984 0 32700 -392.69895 -392.69895 217.03644 -81.275227 88.432249 643.95229 -392.69895 0 32800 -392.70338 -392.70338 -7.64943 -5.5997829 6.2485009 -23.597008 -392.70338 0 32900 -392.70345 -392.70345 -0.052192803 -0.16663128 -0.2239552 0.23400807 -392.70345 0 33000 -392.70345 -392.70345 -0.13892953 -0.28400081 -0.090160838 -0.042626928 -392.70345 0 33100 -392.70345 -392.70345 -0.096578392 0.043930802 -0.095744419 -0.23792156 -392.70345 0 33200 -392.70345 -392.70345 -0.00035835602 0.0072322265 0.00081301705 -0.0091203116 -392.70345 0 33300 -392.70345 -392.70345 1.8241512e-05 1.6698622e-05 2.3459867e-05 1.4566047e-05 -392.70345 0 33400 -392.70345 -392.70345 9.162297e-07 9.7353253e-07 5.5886928e-07 1.2162873e-06 -392.70345 0 33500 -392.70345 -392.70345 2.9612154e-08 3.5530361e-08 3.785703e-08 1.5449072e-08 -392.70345 0 33502 -392.70345 -392.70345 -3.5168426e-09 -3.7550592e-09 -2.9809445e-09 -3.8145241e-09 -392.70345 0 Loop time of 0.668034 on 1 procs for 805 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 = -392.698403761 -392.703447782 -392.703447782 Force two-norm initial, final = 0.809796 8.65665e-12 Force max component initial, final = 0.780611 4.59817e-12 Final line search alpha, max atom move = 1 4.59817e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51402 | 0.51402 | 0.51402 | 0.0 | 76.94 Neigh | 0.045601 | 0.045601 | 0.045601 | 0.0 | 6.83 Comm | 0.02048 | 0.02048 | 0.02048 | 0.0 | 3.07 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.11 Other | | 0.08705 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 127 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33502 -392.77723 -392.77723 -233.14851 22.073195 -11.243866 -710.27487 -392.77723 0 33600 -392.7832 -392.7832 0.90007132 1.3093429 2.1265183 -0.73564721 -392.7832 0 33700 -392.78322 -392.78322 -0.65133514 -0.92231909 -0.0024838058 -1.0292025 -392.78322 0 33800 -392.78322 -392.78322 -1.0982525 -0.47177646 -2.010152 -0.81282897 -392.78322 0 33900 -392.78322 -392.78322 -0.14440447 1.0184781 0.670884 -2.1225755 -392.78322 0 34000 -392.78322 -392.78322 0.19398711 0.34815043 0.14706109 0.086749817 -392.78322 0 34100 -392.78322 -392.78322 0.10598639 0.20507564 0.0407169 0.07216662 -392.78322 0 34200 -392.78322 -392.78322 0.0067913165 0.020091759 -0.024790456 0.025072646 -392.78322 0 34292 -392.78322 -392.78322 -0.000498658 -0.00039526875 -0.00039372939 -0.00070697586 -392.78322 0 Loop time of 0.540385 on 1 procs for 790 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 = -392.777232846 -392.783218245 -392.783218245 Force two-norm initial, final = 0.884876 1.08598e-06 Force max component initial, final = 0.855769 8.51935e-07 Final line search alpha, max atom move = 1 8.51935e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42814 | 0.42814 | 0.42814 | 0.0 | 79.23 Neigh | 0.024086 | 0.024086 | 0.024086 | 0.0 | 4.46 Comm | 0.017663 | 0.017663 | 0.017663 | 0.0 | 3.27 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.12 Other | | 0.0697 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 71 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34292 -392.86179 -392.86179 -253.06209 -21.260935 3.2658007 -741.19112 -392.86179 0 34300 -392.86694 -392.86694 -324.34829 -123.44969 -639.95989 -209.63529 -392.86694 0 34400 -392.86841 -392.86841 -24.027356 -4.5963294 -42.60711 -24.878629 -392.86841 0 34500 -392.86844 -392.86844 0.73063589 2.6820515 -1.6592145 1.1690707 -392.86844 0 34600 -392.86844 -392.86844 0.32916083 0.040212429 0.85737354 0.08989653 -392.86844 0 34700 -392.86844 -392.86844 0.13527897 0.025700949 0.70122665 -0.32109068 -392.86844 0 34744 -392.86844 -392.86844 0.072156947 0.080049093 0.059342958 0.077078788 -392.86844 0 Loop time of 0.6093 on 1 procs for 452 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.861791262 -392.868441202 -392.868441202 Force two-norm initial, final = 0.923245 0.000178479 Force max component initial, final = 0.892661 9.63511e-05 Final line search alpha, max atom move = 1 9.63511e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50223 | 0.50223 | 0.50223 | 0.0 | 82.43 Neigh | 0.047742 | 0.047742 | 0.047742 | 0.0 | 7.84 Comm | 0.011682 | 0.011682 | 0.011682 | 0.0 | 1.92 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.07 Other | | 0.04713 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34744 -392.94937 -392.94937 -246.25905 -55.389245 28.671376 -712.05928 -392.94937 0 34800 -392.95563 -392.95563 26.064814 29.252658 23.799837 25.141947 -392.95563 0 34900 -392.95583 -392.95583 -0.13294764 0.20234119 -0.55960483 -0.041579281 -392.95583 0 35000 -392.95583 -392.95583 -0.34141919 -0.90153677 -0.40079105 0.27807025 -392.95583 0 35100 -392.95583 -392.95583 0.0046430814 -0.029963933 -0.11564888 0.15954205 -392.95583 0 35200 -392.95583 -392.95583 0.0093193966 0.092466795 -0.073477976 0.0089693707 -392.95583 0 35300 -392.95583 -392.95583 0.0003073631 -0.018299824 0.025832407 -0.0066104943 -392.95583 0 35400 -392.95583 -392.95583 0.00071309464 0.0008539989 0.00059364742 0.0006916376 -392.95583 0 35427 -392.95583 -392.95583 -0.00047680073 -0.0068099238 0.0094647066 -0.004085185 -392.95583 0 Loop time of 0.85186 on 1 procs for 683 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 = -392.949370582 -392.955831112 -392.955831112 Force two-norm initial, final = 0.891301 1.50249e-05 Force max component initial, final = 0.857211 1.13886e-05 Final line search alpha, max atom move = 1 1.13886e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71062 | 0.71062 | 0.71062 | 0.0 | 83.42 Neigh | 0.065014 | 0.065014 | 0.065014 | 0.0 | 7.63 Comm | 0.016501 | 0.016501 | 0.016501 | 0.0 | 1.94 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.01288 | 0.01288 | 0.01288 | 0.0 | 1.51 Other | | 0.04669 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35427 -393.03393 -393.03393 -209.61231 -72.932805 67.750737 -623.65487 -393.03393 0 35500 -393.03901 -393.03901 3.5280977 1.3645712 14.672594 -5.4528723 -393.03901 0 35600 -393.03907 -393.03907 0.60157972 1.8363079 3.668699 -3.7002678 -393.03907 0 35700 -393.03907 -393.03907 -0.4540813 -0.73333932 -0.38494652 -0.24395804 -393.03907 0 35800 -393.03907 -393.03907 -0.14935673 -0.16904435 0.030740654 -0.30976649 -393.03907 0 35900 -393.03907 -393.03907 0.00017654965 -0.00015851744 0.033373169 -0.032685003 -393.03907 0 36000 -393.03907 -393.03907 1.7425047e-05 0.00010072912 -0.00018471966 0.00013626568 -393.03907 0 36061 -393.03907 -393.03907 -3.3326305e-06 -1.0753487e-05 -1.8856651e-06 2.6412609e-06 -393.03907 0 Loop time of 0.409765 on 1 procs for 634 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.033929526 -393.03906938 -393.03906938 Force two-norm initial, final = 0.789293 3.24654e-08 Force max component initial, final = 0.750486 1.29351e-08 Final line search alpha, max atom move = 1 1.29351e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33076 | 0.33076 | 0.33076 | 0.0 | 80.72 Neigh | 0.021773 | 0.021773 | 0.021773 | 0.0 | 5.31 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 3.50 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.13 Other | | 0.04226 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36061 -393.10688 -393.10688 -150.29441 -79.535558 116.20751 -487.55518 -393.10688 0 36100 -393.11001 -393.11001 10.874604 16.985826 48.936552 -33.298568 -393.11001 0 36200 -393.11019 -393.11019 1.3202233 1.3304558 1.4817645 1.1484495 -393.11019 0 36300 -393.11019 -393.11019 -1.9977821 -1.9037046 -1.7647911 -2.3248507 -393.11019 0 36400 -393.11019 -393.11019 0.15647089 0.062110956 -0.098422227 0.50572394 -393.11019 0 36500 -393.11019 -393.11019 -0.074587412 -0.22444665 -0.041349342 0.042033753 -393.11019 0 36600 -393.11019 -393.11019 -0.036475628 -0.07753297 -0.1606678 0.12877388 -393.11019 0 36700 -393.11019 -393.11019 -0.19976958 -0.19544523 -0.26150332 -0.14236018 -393.11019 0 36800 -393.11019 -393.11019 -0.00067617599 -0.0060134268 -0.0014433863 0.0054282852 -393.11019 0 36832 -393.11019 -393.11019 0.010369802 0.013550722 0.0080360431 0.0095226406 -393.11019 0 Loop time of 0.682273 on 1 procs for 771 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 = -393.106884277 -393.110193391 -393.110193391 Force two-norm initial, final = 0.635238 2.52176e-05 Force max component initial, final = 0.586527 1.62976e-05 Final line search alpha, max atom move = 1 1.62976e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54754 | 0.54754 | 0.54754 | 0.0 | 80.25 Neigh | 0.024838 | 0.024838 | 0.024838 | 0.0 | 3.64 Comm | 0.04827 | 0.04827 | 0.04827 | 0.0 | 7.07 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.10 Other | | 0.06079 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36832 -393.16065 -393.16065 -87.295216 -90.817962 162.29519 -333.36288 -393.16065 0 36900 -393.16229 -393.16229 13.073302 6.8779554 -24.674122 57.016073 -393.16229 0 37000 -393.16232 -393.16232 0.50714215 -1.1320779 1.0449014 1.608603 -393.16232 0 37100 -393.16232 -393.16232 0.65919733 0.87847046 0.69299989 0.40612165 -393.16232 0 37200 -393.16232 -393.16232 0.0064389623 -0.068016761 -0.01281358 0.10014723 -393.16232 0 37300 -393.16232 -393.16232 -0.00020144836 0.0012514868 -0.00049153572 -0.0013642961 -393.16232 0 37400 -393.16232 -393.16232 -0.00033898871 -0.00041418403 -0.00034667817 -0.00025610392 -393.16232 0 37500 -393.16232 -393.16232 -3.4184539e-07 2.9913211e-07 -4.5091246e-07 -8.7375582e-07 -393.16232 0 37527 -393.16232 -393.16232 -1.1281674e-06 -1.9606987e-06 -3.3070505e-06 1.8832468e-06 -393.16232 0 Loop time of 0.453615 on 1 procs for 695 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 = -393.160654687 -393.162316201 -393.162316201 Force two-norm initial, final = 0.47592 5.15801e-09 Force max component initial, final = 0.400954 3.97613e-09 Final line search alpha, max atom move = 1 3.97613e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36807 | 0.36807 | 0.36807 | 0.0 | 81.14 Neigh | 0.021032 | 0.021032 | 0.021032 | 0.0 | 4.64 Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 3.49 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.13 Other | | 0.04799 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37527 -393.19153 -393.19153 -43.870833 -130.99475 194.08809 -194.70584 -393.19153 0 37600 -393.19213 -393.19213 -1.5703203 -11.085445 -8.3758699 14.750354 -393.19213 0 37700 -393.19214 -393.19214 -0.76991706 -0.6595453 -0.25820203 -1.3920038 -393.19214 0 37800 -393.19214 -393.19214 1.4246288 1.6692105 1.878386 0.72628977 -393.19214 0 37900 -393.19214 -393.19214 0.022704832 0.2061328 -0.085535314 -0.052482995 -393.19214 0 38000 -393.19214 -393.19214 -0.071049812 -0.13965668 -0.040464681 -0.033028079 -393.19214 0 38100 -393.19214 -393.19214 -0.0018425176 -0.0047688896 0.0011029353 -0.0018615984 -393.19214 0 38200 -393.19214 -393.19214 -0.00044694313 -0.00064913892 -0.00038266213 -0.00030902836 -393.19214 0 38300 -393.19214 -393.19214 4.6805873e-08 2.469006e-06 -1.24238e-06 -1.0862083e-06 -393.19214 0 38400 -393.19214 -393.19214 -4.6914331e-09 -9.1812244e-09 4.3490917e-09 -9.2421666e-09 -393.19214 0 38429 -393.19214 -393.19214 -3.3168988e-09 -8.0338254e-09 -4.6608039e-09 2.7439329e-09 -393.19214 0 Loop time of 1.14256 on 1 procs for 902 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 = -393.191532499 -393.192139515 -393.192139515 Force two-norm initial, final = 0.373383 1.20171e-11 Force max component initial, final = 0.234157 9.66268e-12 Final line search alpha, max atom move = 1 9.66268e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96829 | 0.96829 | 0.96829 | 0.0 | 84.75 Neigh | 0.039078 | 0.039078 | 0.039078 | 0.0 | 3.42 Comm | 0.035245 | 0.035245 | 0.035245 | 0.0 | 3.08 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.07 Other | | 0.09894 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38429 -393.20087 -393.20087 -19.548238 -191.1195 199.06981 -66.59503 -393.20087 0 38500 -393.20102 -393.20102 -1.1399776 -0.70088431 -1.5549294 -1.164119 -393.20102 0 38600 -393.20102 -393.20102 0.32120102 0.24343979 0.19003442 0.53012886 -393.20102 0 38700 -393.20102 -393.20102 -0.014645142 -0.32806089 0.10433993 0.17978554 -393.20102 0 38800 -393.20102 -393.20102 -0.0038924862 -0.0055514338 0.022486859 -0.028612884 -393.20102 0 38900 -393.20102 -393.20102 -1.3269282e-06 2.0521731e-05 -1.4838858e-05 -9.6636578e-06 -393.20102 0 38993 -393.20102 -393.20102 2.3069464e-08 2.5433247e-08 2.5023429e-08 1.8751717e-08 -393.20102 0 Loop time of 0.447346 on 1 procs for 564 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.200869871 -393.201020179 -393.201020179 Force two-norm initial, final = 0.342455 5.81964e-11 Force max component initial, final = 0.239391 3.05925e-11 Final line search alpha, max atom move = 1 3.05925e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38137 | 0.38137 | 0.38137 | 0.0 | 85.25 Neigh | 0.0088322 | 0.0088322 | 0.0088322 | 0.0 | 1.97 Comm | 0.013233 | 0.013233 | 0.013233 | 0.0 | 2.96 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.12 Other | | 0.0433 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13229 ave 13229 max 13229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13229 Ave neighs/atom = 114.043 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38993 -393.19807 -393.19807 7.964748 1.9289517 -1.4875577 23.45285 -393.19807 0 39000 -393.19808 -393.19808 2.3552618 2.2390836 2.4730473 2.3536545 -393.19808 0 39100 -393.19808 -393.19808 0.34762119 0.54291743 0.34833285 0.15161329 -393.19808 0 39200 -393.19808 -393.19808 0.092872573 0.028622186 0.23464538 0.015350158 -393.19808 0 39300 -393.19808 -393.19808 0.10591023 0.17467732 0.26211609 -0.11906271 -393.19808 0 39400 -393.19808 -393.19808 -0.00068216004 -0.00091487667 -0.00058582613 -0.00054577733 -393.19808 0 39500 -393.19808 -393.19808 -1.4425677e-05 -0.00011981616 -7.0180998e-05 0.00014672012 -393.19808 0 39600 -393.19808 -393.19808 -1.6368596e-08 7.334729e-08 -9.7213852e-08 -2.5239227e-08 -393.19808 0 39678 -393.19808 -393.19808 -6.4655161e-09 -7.5040619e-09 -8.2859583e-09 -3.606528e-09 -393.19808 0 Loop time of 0.471746 on 1 procs for 685 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.198071005 -393.198078253 -393.198078253 Force two-norm initial, final = 0.0295075 1.634e-11 Force max component initial, final = 0.0282025 9.96421e-12 Final line search alpha, max atom move = 1 9.96421e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39952 | 0.39952 | 0.39952 | 0.0 | 84.69 Neigh | 0.0021164 | 0.0021164 | 0.0021164 | 0.0 | 0.45 Comm | 0.015566 | 0.015566 | 0.015566 | 0.0 | 3.30 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.15 Other | | 0.05371 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13209 ave 13209 max 13209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13209 Ave neighs/atom = 113.871 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39678 -393.18888 -393.18888 14.534039 -227.19235 205.28389 65.510578 -393.18888 0 39700 -393.18903 -393.18903 0.65767525 -0.23562088 -3.3279319 5.5365785 -393.18903 0 39800 -393.18903 -393.18903 0.16486498 -0.27683814 0.20616947 0.56526361 -393.18903 0 39900 -393.18903 -393.18903 0.007708049 0.020756946 -0.04918966 0.051556861 -393.18903 0 40000 -393.18903 -393.18903 0.0026194785 -0.028093571 0.028213853 0.0077381541 -393.18903 0 40100 -393.18903 -393.18903 2.4889553e-05 -1.5746422e-05 8.5378981e-05 5.0360993e-06 -393.18903 0 40200 -393.18903 -393.18903 2.2915136e-06 5.1486503e-06 5.7267057e-06 -4.0008153e-06 -393.18903 0 40300 -393.18903 -393.18903 2.9039262e-08 7.9052757e-08 -5.6218043e-09 1.3686834e-08 -393.18903 0 40400 -393.18903 -393.18903 8.2484699e-09 -1.8700317e-08 -6.6856406e-09 5.0131368e-08 -393.18903 0 40427 -393.18903 -393.18903 -1.4701131e-09 -2.9521659e-09 2.0897044e-09 -3.5478778e-09 -393.18903 0 Loop time of 0.674402 on 1 procs for 749 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 = -393.188883348 -393.189033346 -393.189033346 Force two-norm initial, final = 0.377358 1.67588e-11 Force max component initial, final = 0.273206 4.26623e-12 Final line search alpha, max atom move = 1 4.26623e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59148 | 0.59148 | 0.59148 | 0.0 | 87.70 Neigh | 0.0071018 | 0.0071018 | 0.0071018 | 0.0 | 1.05 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 2.55 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.10 Other | | 0.05776 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40427 -393.16608 -393.16608 23.366741 -273.86236 198.77954 145.18304 -393.16608 0 40500 -393.16645 -393.16645 -0.28406827 -1.004995 -0.39573723 0.54852744 -393.16645 0 40600 -393.16645 -393.16645 0.15365815 0.32344482 -0.013860958 0.1513906 -393.16645 0 40700 -393.16645 -393.16645 0.53126438 0.52262721 1.0802232 -0.0090572566 -393.16645 0 40800 -393.16645 -393.16645 -0.0015429185 0.0083351156 -0.0073959117 -0.0055679594 -393.16645 0 40900 -393.16645 -393.16645 -0.0042419272 -0.0044605753 -0.0032631349 -0.0050020715 -393.16645 0 40996 -393.16645 -393.16645 -7.1355107e-06 -4.2431827e-05 4.7268222e-06 1.6298473e-05 -393.16645 0 Loop time of 0.678413 on 1 procs for 569 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.166083175 -393.166454752 -393.166454752 Force two-norm initial, final = 0.445794 1.83524e-07 Force max component initial, final = 0.329334 5.10485e-08 Final line search alpha, max atom move = 1 5.10485e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59442 | 0.59442 | 0.59442 | 0.0 | 87.62 Neigh | 0.0099115 | 0.0099115 | 0.0099115 | 0.0 | 1.46 Comm | 0.028396 | 0.028396 | 0.028396 | 0.0 | 4.19 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.09 Other | | 0.04501 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13205 ave 13205 max 13205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13205 Ave neighs/atom = 113.836 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40996 -393.13476 -393.13476 53.210378 -225.38515 187.86885 197.14743 -393.13476 0 41000 -393.13494 -393.13494 -237.42895 -302.09711 -267.25334 -142.9364 -393.13494 0 41100 -393.13534 -393.13534 2.1386534 2.2492583 -0.14107983 4.3077818 -393.13534 0 41200 -393.13534 -393.13534 -1.1128402 -1.3957601 -0.35967151 -1.5830888 -393.13534 0 41300 -393.13534 -393.13534 0.032993552 -0.17927002 0.41687666 -0.13862599 -393.13534 0 41400 -393.13534 -393.13534 -0.01246129 0.15737409 -0.17829886 -0.016459097 -393.13534 0 41430 -393.13534 -393.13534 0.0069830928 0.025080718 -0.019899686 0.015768246 -393.13534 0 Loop time of 0.680809 on 1 procs for 434 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 = -393.134762599 -393.135343958 -393.135343958 Force two-norm initial, final = 0.431288 4.49587e-05 Force max component initial, final = 0.271045 3.01737e-05 Final line search alpha, max atom move = 1 3.01737e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5691 | 0.5691 | 0.5691 | 0.0 | 83.59 Neigh | 0.033358 | 0.033358 | 0.033358 | 0.0 | 4.90 Comm | 0.01167 | 0.01167 | 0.01167 | 0.0 | 1.71 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.07 Other | | 0.0661 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12954 ave 12954 max 12954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12954 Ave neighs/atom = 111.672 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41430 -393.10148 -393.10148 81.40969 -133.09173 168.58891 208.73189 -393.10148 0 41500 -393.10212 -393.10212 -0.3774383 0.61706541 -2.3368945 0.58751422 -393.10212 0 41600 -393.10213 -393.10213 -0.72895572 -1.3753244 -0.44744052 -0.36410222 -393.10213 0 41700 -393.10213 -393.10213 -0.5710131 -0.63275593 -0.568263 -0.51202036 -393.10213 0 41800 -393.10213 -393.10213 -0.087148412 -0.0097430269 -0.1668857 -0.084816509 -393.10213 0 41900 -393.10213 -393.10213 -0.071900226 -0.07556822 0.070297867 -0.21043033 -393.10213 0 42000 -393.10213 -393.10213 0.02330618 -0.015816115 0.059257894 0.026476761 -393.10213 0 42100 -393.10213 -393.10213 0.055600284 0.022701301 -0.0022922703 0.14639182 -393.10213 0 42200 -393.10213 -393.10213 -0.0040767725 0.042996211 -0.037550396 -0.017676132 -393.10213 0 42300 -393.10213 -393.10213 -2.1457484e-05 0.00018861985 -7.709791e-05 -0.00017589439 -393.10213 0 42364 -393.10213 -393.10213 -2.2122456e-05 -9.6661039e-05 -0.00030812646 0.00033842013 -393.10213 0 Loop time of 0.98806 on 1 procs for 934 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 = -393.101479624 -393.102129702 -393.102129702 Force two-norm initial, final = 0.369496 5.64244e-07 Force max component initial, final = 0.251034 4.06983e-07 Final line search alpha, max atom move = 1 4.06983e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79931 | 0.79931 | 0.79931 | 0.0 | 80.90 Neigh | 0.012938 | 0.012938 | 0.012938 | 0.0 | 1.31 Comm | 0.034505 | 0.034505 | 0.034505 | 0.0 | 3.49 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.09 Other | | 0.1402 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12951 ave 12951 max 12951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12951 Ave neighs/atom = 111.647 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42364 -393.07159 -393.07159 88.179894 -61.321054 139.7115 186.14923 -393.07159 0 42400 -393.07212 -393.07212 -6.8691922 -10.876111 1.7197964 -11.451262 -393.07212 0 42500 -393.07214 -393.07214 0.29650022 0.82796238 0.97883163 -0.91729337 -393.07214 0 42600 -393.07214 -393.07214 0.082721464 0.2412645 -0.098162306 0.1050622 -393.07214 0 42700 -393.07214 -393.07214 0.013188088 0.0091796757 0.025649457 0.0047351305 -393.07214 0 42800 -393.07214 -393.07214 -0.0016494384 -0.00095323827 -0.0016669366 -0.0023281404 -393.07214 0 42900 -393.07214 -393.07214 -1.6107514e-06 -1.5728709e-05 1.0132172e-05 7.6428247e-07 -393.07214 0 43000 -393.07214 -393.07214 1.3343686e-07 1.8109282e-07 1.6643781e-07 5.2779953e-08 -393.07214 0 43004 -393.07214 -393.07214 5.2872024e-08 1.2139278e-07 -1.9808292e-08 5.7031588e-08 -393.07214 0 Loop time of 0.563581 on 1 procs for 640 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 = -393.071592518 -393.072141295 -393.072141295 Force two-norm initial, final = 0.299827 1.68191e-10 Force max component initial, final = 0.223897 1.4604e-10 Final line search alpha, max atom move = 1 1.4604e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46463 | 0.46463 | 0.46463 | 0.0 | 82.44 Neigh | 0.02644 | 0.02644 | 0.02644 | 0.0 | 4.69 Comm | 0.01717 | 0.01717 | 0.01717 | 0.0 | 3.05 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.13 Other | | 0.0545 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12951 ave 12951 max 12951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12951 Ave neighs/atom = 111.647 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43004 -393.04819 -393.04819 71.689392 -31.821147 103.77537 143.11395 -393.04819 0 43100 -393.04853 -393.04853 -0.01420758 2.3172629 -0.52519532 -1.8346903 -393.04853 0 43200 -393.04854 -393.04854 -0.088950665 -0.090431007 -0.090889918 -0.085531072 -393.04854 0 43300 -393.04854 -393.04854 0.00074318112 -0.034175406 -0.0079991602 0.044404109 -393.04854 0 43400 -393.04854 -393.04854 4.428355e-06 5.6715807e-06 5.7476654e-06 1.865819e-06 -393.04854 0 43500 -393.04854 -393.04854 1.1946914e-09 3.7702862e-09 9.2628725e-09 -9.4490845e-09 -393.04854 0 43520 -393.04854 -393.04854 1.2066976e-08 8.0270435e-09 9.2138009e-09 1.8960083e-08 -393.04854 0 Loop time of 0.420853 on 1 procs for 516 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.04819103 -393.048535098 -393.048535098 Force two-norm initial, final = 0.224872 2.77235e-11 Force max component initial, final = 0.172154 2.28073e-11 Final line search alpha, max atom move = 1 2.28073e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35352 | 0.35352 | 0.35352 | 0.0 | 84.00 Neigh | 0.015169 | 0.015169 | 0.015169 | 0.0 | 3.60 Comm | 0.012402 | 0.012402 | 0.012402 | 0.0 | 2.95 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.03916 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12947 Ave neighs/atom = 111.612 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43520 -393.03226 -393.03226 37.192382 -38.318861 63.424889 86.471117 -393.03226 0 43600 -393.0324 -393.0324 -2.7235404 -3.3101533 -6.3214749 1.461007 -393.0324 0 43700 -393.0324 -393.0324 0.0055227813 0.018897926 0.0023219813 -0.0046515631 -393.0324 0 43800 -393.0324 -393.0324 0.0037631181 0.0040468687 0.0066882855 0.00055420004 -393.0324 0 43815 -393.0324 -393.0324 -0.00081206119 -0.0073336866 0.0034388235 0.0014586795 -393.0324 0 Loop time of 0.458595 on 1 procs for 295 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.032261096 -393.032397363 -393.032397363 Force two-norm initial, final = 0.142472 1.01542e-05 Force max component initial, final = 0.104027 8.82352e-06 Final line search alpha, max atom move = 1 8.82352e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32946 | 0.32946 | 0.32946 | 0.0 | 71.84 Neigh | 0.037065 | 0.037065 | 0.037065 | 0.0 | 8.08 Comm | 0.023036 | 0.023036 | 0.023036 | 0.0 | 5.02 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.07 Other | | 0.06866 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12951 ave 12951 max 12951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12951 Ave neighs/atom = 111.647 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43815 -393.02375 -393.02375 8.3984699 -29.590022 23.712033 31.073399 -393.02375 0 43900 -393.02377 -393.02377 0.20664777 -0.076929141 0.64126778 0.055604679 -393.02377 0 44000 -393.02377 -393.02377 0.2142932 0.30302425 0.25805138 0.081803976 -393.02377 0 44100 -393.02377 -393.02377 0.0064898895 0.011268364 -0.0230723 0.031273605 -393.02377 0 44200 -393.02377 -393.02377 0.0032808661 0.0025541247 0.0051427441 0.0021457295 -393.02377 0 44300 -393.02377 -393.02377 2.7033788e-07 -4.2992661e-07 9.9723932e-07 2.4370094e-07 -393.02377 0 44400 -393.02377 -393.02377 7.3829373e-10 -8.4515013e-10 -2.7714237e-09 5.831455e-09 -393.02377 0 44469 -393.02377 -393.02377 2.7297624e-09 4.0972733e-09 1.468978e-09 2.6230359e-09 -393.02377 0 Loop time of 0.8943 on 1 procs for 654 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.023745097 -393.023766392 -393.023766392 Force two-norm initial, final = 0.0609469 7.61991e-12 Force max component initial, final = 0.0373839 4.9296e-12 Final line search alpha, max atom move = 1 4.9296e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72599 | 0.72599 | 0.72599 | 0.0 | 81.18 Neigh | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.23 Comm | 0.042961 | 0.042961 | 0.042961 | 0.0 | 4.80 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.07 Other | | 0.1225 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44469 -393.0229 -393.0229 -6.8981614 10.33573 -13.499473 -17.530741 -393.0229 0 44500 -393.02291 -393.02291 1.2853348 3.19016 1.378244 -0.71239959 -393.02291 0 44600 -393.02291 -393.02291 0.27295769 0.69958703 0.035399788 0.08388626 -393.02291 0 44700 -393.02291 -393.02291 0.22307451 0.40024411 0.28040161 -0.011422177 -393.02291 0 44800 -393.02291 -393.02291 0.02855844 0.036352627 0.03930797 0.010014722 -393.02291 0 44900 -393.02291 -393.02291 -4.425124e-06 0.00013710159 0.00013188528 -0.00028226224 -393.02291 0 45000 -393.02291 -393.02291 -1.5030804e-08 -1.6062121e-08 -1.8630833e-08 -1.0399459e-08 -393.02291 0 45068 -393.02291 -393.02291 -3.4988326e-09 3.7555614e-09 -3.2552993e-09 -1.099676e-08 -393.02291 0 Loop time of 0.715335 on 1 procs for 599 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 = -393.022896923 -393.022905448 -393.022905448 Force two-norm initial, final = 0.0310017 1.52438e-11 Force max component initial, final = 0.0210912 1.32302e-11 Final line search alpha, max atom move = 1 1.32302e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62854 | 0.62854 | 0.62854 | 0.0 | 87.87 Neigh | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.25 Comm | 0.012851 | 0.012851 | 0.012851 | 0.0 | 1.80 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.08 Other | | 0.07151 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45068 -393.02985 -393.02985 -28.94452 32.351109 -51.317189 -67.867479 -393.02985 0 45100 -393.02994 -393.02994 -3.903277 5.4072375 -13.474036 -3.6430319 -393.02994 0 45200 -393.02994 -393.02994 -1.6890448 1.3950369 -4.5529512 -1.9092201 -393.02994 0 45300 -393.02994 -393.02994 0.051134278 -0.25363053 0.14863849 0.25839488 -393.02994 0 45400 -393.02994 -393.02994 -0.22889701 -0.183515 -0.56079301 0.05761698 -393.02994 0 45500 -393.02994 -393.02994 -0.00099165935 0.00043426979 -0.0018086648 -0.001600583 -393.02994 0 45600 -393.02994 -393.02994 -0.00020009937 -0.00029490472 -0.00035593145 5.0538048e-05 -393.02994 0 45602 -393.02994 -393.02994 7.9737665e-07 1.34432e-05 -8.6471419e-06 -2.4039279e-06 -393.02994 0 Loop time of 0.333055 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.029849325 -393.029944124 -393.029944124 Force two-norm initial, final = 0.114011 7.68382e-08 Force max component initial, final = 0.0816504 1.83432e-08 Final line search alpha, max atom move = 1 1.83432e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27651 | 0.27651 | 0.27651 | 0.0 | 83.02 Neigh | 0.01131 | 0.01131 | 0.01131 | 0.0 | 3.40 Comm | 0.011026 | 0.011026 | 0.011026 | 0.0 | 3.31 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.13 Other | | 0.03369 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45602 -393.04492 -393.04492 -61.507177 25.299653 -90.106264 -119.71492 -393.04492 0 45700 -393.04521 -393.04521 -0.70679493 -1.5109262 -0.14791915 -0.46153941 -393.04521 0 45800 -393.04521 -393.04521 -0.028007343 -0.7061876 -0.17465377 0.79681934 -393.04521 0 45900 -393.04521 -393.04521 -0.35196659 -0.41285536 -0.41604728 -0.22699713 -393.04521 0 46000 -393.04521 -393.04521 0.020141786 0.069755882 0.026112625 -0.035443148 -393.04521 0 46082 -393.04521 -393.04521 -6.3191369e-05 0.00020681616 0.00013460208 -0.00053099235 -393.04521 0 Loop time of 0.39424 on 1 procs for 480 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.044923191 -393.04521065 -393.04521065 Force two-norm initial, final = 0.19078 1.12166e-06 Force max component initial, final = 0.144021 6.38804e-07 Final line search alpha, max atom move = 1 6.38804e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32121 | 0.32121 | 0.32121 | 0.0 | 81.48 Neigh | 0.013781 | 0.013781 | 0.013781 | 0.0 | 3.50 Comm | 0.011188 | 0.011188 | 0.011188 | 0.0 | 2.84 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.12 Other | | 0.04752 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46082 -393.06782 -393.06782 -78.128449 45.788661 -124.95144 -155.22257 -393.06782 0 46100 -393.06826 -393.06826 14.71839 38.452648 5.5352162 0.16730568 -393.06826 0 46200 -393.06831 -393.06831 0.30872245 0.41605096 0.0076280884 0.5024883 -393.06831 0 46300 -393.06831 -393.06831 -0.14130374 -0.12830039 -0.22498866 -0.070622151 -393.06831 0 46400 -393.06831 -393.06831 -0.10345663 -0.023273801 -0.1464348 -0.14066127 -393.06831 0 46500 -393.06831 -393.06831 0.013109485 0.026596329 0.011684163 0.0010479617 -393.06831 0 46600 -393.06831 -393.06831 -4.2206759e-05 0.00012293484 -3.8364491e-05 -0.00021119063 -393.06831 0 46700 -393.06831 -393.06831 -3.2520387e-05 -1.8625434e-05 -4.5477751e-05 -3.3457976e-05 -393.06831 0 46800 -393.06831 -393.06831 -9.2448536e-07 -4.4516872e-07 -1.4055793e-06 -9.2270809e-07 -393.06831 0 46866 -393.06831 -393.06831 3.7377611e-09 -1.3689225e-09 9.2460364e-09 3.3361694e-09 -393.06831 0 Loop time of 0.624729 on 1 procs for 784 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 = -393.067815687 -393.068311389 -393.068311389 Force two-norm initial, final = 0.255991 1.82861e-11 Force max component initial, final = 0.18672 1.11218e-11 Final line search alpha, max atom move = 1 1.11218e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51851 | 0.51851 | 0.51851 | 0.0 | 83.00 Neigh | 0.028157 | 0.028157 | 0.028157 | 0.0 | 4.51 Comm | 0.016258 | 0.016258 | 0.016258 | 0.0 | 2.60 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.11 Other | | 0.06098 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46866 -393.09617 -393.09617 -68.241209 110.12827 -152.89461 -161.95729 -393.09617 0 46900 -393.09674 -393.09674 3.2702033 -7.8477473 6.7883818 10.869975 -393.09674 0 47000 -393.09676 -393.09676 0.32826616 0.11654334 0.53387405 0.33438108 -393.09676 0 47100 -393.09676 -393.09676 0.19349245 0.40975496 0.083328691 0.0873937 -393.09676 0 47200 -393.09676 -393.09676 -0.00024589999 -0.00015111452 3.0697339e-05 -0.00061728279 -393.09676 0 47214 -393.09676 -393.09676 0.00090283245 -0.00044148406 -0.0020970373 0.0052470187 -393.09676 0 Loop time of 0.28182 on 1 procs for 348 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 = -393.096174699 -393.096759861 -393.096759861 Force two-norm initial, final = 0.308465 6.92028e-06 Force max component initial, final = 0.194798 6.31127e-06 Final line search alpha, max atom move = 1 6.31127e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21911 | 0.21911 | 0.21911 | 0.0 | 77.75 Neigh | 0.032181 | 0.032181 | 0.032181 | 0.0 | 11.42 Comm | 0.0077124 | 0.0077124 | 0.0077124 | 0.0 | 2.74 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.11 Other | | 0.02243 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12991 ave 12991 max 12991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12991 Ave neighs/atom = 111.991 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47214 -393.12512 -393.12512 -33.062827 205.72393 -171.6626 -133.24981 -393.12512 0 47300 -393.12561 -393.12561 -4.0671325 5.0434582 -10.333301 -6.9115552 -393.12561 0 47400 -393.12561 -393.12561 -0.013116266 0.061998218 -0.019769902 -0.081577114 -393.12561 0 47500 -393.12561 -393.12561 0.018341223 -0.028812116 0.018449573 0.065386213 -393.12561 0 47600 -393.12561 -393.12561 -0.023356991 -0.027432817 -0.020441362 -0.022196795 -393.12561 0 47656 -393.12561 -393.12561 -0.00037730459 -0.00031078902 -0.00038788252 -0.00043324223 -393.12561 0 Loop time of 0.297853 on 1 procs for 442 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 = -393.125118525 -393.125613053 -393.125613053 Force two-norm initial, final = 0.366306 1.43723e-06 Force max component initial, final = 0.247413 5.21083e-07 Final line search alpha, max atom move = 1 5.21083e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24219 | 0.24219 | 0.24219 | 0.0 | 81.31 Neigh | 0.014462 | 0.014462 | 0.014462 | 0.0 | 4.86 Comm | 0.010108 | 0.010108 | 0.010108 | 0.0 | 3.39 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.12 Other | | 0.03064 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47656 -393.14815 -393.14815 1.8551169 276.64993 -183.59126 -87.493314 -393.14815 0 47700 -393.14846 -393.14846 0.49101063 -0.61976064 0.50688434 1.5859082 -393.14846 0 47800 -393.14847 -393.14847 0.7112825 0.42749957 1.5464064 0.15994153 -393.14847 0 47900 -393.14847 -393.14847 0.84489229 1.4419595 0.17276486 0.91995254 -393.14847 0 48000 -393.14847 -393.14847 0.45833425 0.1258746 0.58477282 0.66435533 -393.14847 0 48100 -393.14847 -393.14847 0.047448869 0.051259905 0.015125915 0.075960788 -393.14847 0 48200 -393.14847 -393.14847 0.001212156 0.0015496336 -0.0032950491 0.0053818834 -393.14847 0 48223 -393.14847 -393.14847 -0.00024866218 7.1972698e-05 -0.00031121931 -0.00050673992 -393.14847 0 Loop time of 0.704969 on 1 procs for 567 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 = -393.148147764 -393.148466076 -393.148466076 Force two-norm initial, final = 0.41586 1.88992e-06 Force max component initial, final = 0.332693 6.0946e-07 Final line search alpha, max atom move = 1 6.0946e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56261 | 0.56261 | 0.56261 | 0.0 | 79.81 Neigh | 0.020557 | 0.020557 | 0.020557 | 0.0 | 2.92 Comm | 0.011965 | 0.011965 | 0.011965 | 0.0 | 1.70 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.07 Other | | 0.1092 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48223 -393.15992 -393.15992 -0.50541224 244.04841 -195.53687 -50.027776 -393.15992 0 48300 -393.16007 -393.16007 -1.4400274 -3.5797195 -0.35635803 -0.38400477 -393.16007 0 48400 -393.16007 -393.16007 -0.092775946 0.066518346 0.23677545 -0.58162164 -393.16007 0 48500 -393.16007 -393.16007 0.19922984 0.15851712 0.29812734 0.14104507 -393.16007 0 48600 -393.16007 -393.16007 0.0069179859 -0.019620707 0.10416243 -0.06378777 -393.16007 0 48700 -393.16007 -393.16007 0.0020985989 0.0017432101 0.0027981589 0.0017544278 -393.16007 0 48800 -393.16007 -393.16007 0.00030418466 0.00030928251 0.00018658368 0.00041668779 -393.16007 0 48900 -393.16007 -393.16007 6.0843614e-06 7.0344076e-06 1.5466447e-05 -4.2477708e-06 -393.16007 0 48985 -393.16007 -393.16007 -3.7199966e-08 -5.1767744e-08 -2.4020157e-08 -3.5811996e-08 -393.16007 0 Loop time of 0.707956 on 1 procs for 762 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 = -393.159915389 -393.160074368 -393.160074368 Force two-norm initial, final = 0.381829 8.95606e-11 Force max component initial, final = 0.293484 6.22309e-11 Final line search alpha, max atom move = 1 6.22309e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61228 | 0.61228 | 0.61228 | 0.0 | 86.49 Neigh | 0.0049474 | 0.0049474 | 0.0049474 | 0.0 | 0.70 Comm | 0.029986 | 0.029986 | 0.029986 | 0.0 | 4.24 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.11 Other | | 0.05982 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48985 -393.15696 -393.15696 1.3982567 191.60355 -202.17348 14.764703 -393.15696 0 49000 -393.15704 -393.15704 -3.2015537 -6.4680577 -0.54385248 -2.5927508 -393.15704 0 49100 -393.15704 -393.15704 -0.50909463 -0.64915795 0.083204114 -0.96133006 -393.15704 0 49200 -393.15704 -393.15704 -0.027444053 -0.058121433 -0.025692997 0.0014822725 -393.15704 0 49300 -393.15704 -393.15704 -0.022682132 -0.13807554 -0.024541761 0.094570904 -393.15704 0 49400 -393.15704 -393.15704 0.00080704372 0.00036837388 0.00095309179 0.0010996655 -393.15704 0 49480 -393.15704 -393.15704 7.2978503e-05 0.00015567906 7.6718845e-05 -1.3462396e-05 -393.15704 0 Loop time of 0.573844 on 1 procs for 495 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 = -393.156956355 -393.157042206 -393.157042206 Force two-norm initial, final = 0.335706 2.54476e-07 Force max component initial, final = 0.243125 1.87159e-07 Final line search alpha, max atom move = 1 1.87159e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49214 | 0.49214 | 0.49214 | 0.0 | 85.76 Neigh | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.15 Comm | 0.027227 | 0.027227 | 0.027227 | 0.0 | 4.74 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.09 Other | | 0.05298 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49480 -393.13507 -393.13507 19.276102 145.07449 -205.8162 118.57001 -393.13507 0 49500 -393.13541 -393.13541 -7.4278673 -32.839324 9.0559056 1.4998167 -393.13541 0 49600 -393.13543 -393.13543 -0.73811532 -1.0926282 -0.53079622 -0.59092151 -393.13543 0 49700 -393.13543 -393.13543 -0.16330203 -0.3070105 -0.0057448278 -0.17715077 -393.13543 0 49800 -393.13543 -393.13543 -0.00089293812 0.00063343559 -0.001895172 -0.0014170779 -393.13543 0 49865 -393.13543 -393.13543 5.20109e-07 -9.6178863e-07 -1.3526065e-06 3.8747221e-06 -393.13543 0 Loop time of 0.290658 on 1 procs for 385 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.135074585 -393.13542998 -393.13542998 Force two-norm initial, final = 0.339482 2.50599e-08 Force max component initial, final = 0.247506 6.07315e-09 Final line search alpha, max atom move = 1 6.07315e-09 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23927 | 0.23927 | 0.23927 | 0.0 | 82.32 Neigh | 0.0090187 | 0.0090187 | 0.0090187 | 0.0 | 3.10 Comm | 0.0097647 | 0.0097647 | 0.0097647 | 0.0 | 3.36 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.13 Other | | 0.03214 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49865 -393.09158 -393.09158 56.017179 96.756483 -190.07824 261.37329 -393.09158 0 49900 -393.09277 -393.09277 11.193346 -31.744047 41.832291 23.491795 -393.09277 0 50000 -393.09283 -393.09283 -3.7085232 -2.7918744 -3.139848 -5.1938472 -393.09283 0 50100 -393.09283 -393.09283 0.28448354 0.41443739 0.16632272 0.27269051 -393.09283 0 50200 -393.09283 -393.09283 0.00040190773 0.00038582543 0.00076188978 5.800796e-05 -393.09283 0 50275 -393.09283 -393.09283 4.4323413e-06 6.582397e-06 3.0224874e-06 3.6921396e-06 -393.09283 0 Loop time of 0.588308 on 1 procs for 410 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.091580444 -393.092830694 -393.092830694 Force two-norm initial, final = 0.421108 3.32336e-08 Force max component initial, final = 0.314328 7.91608e-09 Final line search alpha, max atom move = 1 7.91608e-09 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48867 | 0.48867 | 0.48867 | 0.0 | 83.06 Neigh | 0.02271 | 0.02271 | 0.02271 | 0.0 | 3.86 Comm | 0.012222 | 0.012222 | 0.012222 | 0.0 | 2.08 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.07 Other | | 0.06418 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50275 -393.02827 -393.02827 125.04387 79.615977 -142.31807 437.83372 -393.02827 0 50300 -393.03095 -393.03095 -5.3865423 -8.4953322 -5.8596734 -1.8046213 -393.03095 0 50400 -393.0312 -393.0312 -4.4153112 -5.7232486 -2.5951999 -4.9274849 -393.0312 0 50500 -393.0312 -393.0312 0.032327368 -0.026747673 0.1396849 -0.015955126 -393.0312 0 50600 -393.0312 -393.0312 0.033896247 -0.0081436025 0.061715167 0.048117176 -393.0312 0 50700 -393.0312 -393.0312 0.001888001 0.0019686909 0.0077136198 -0.0040183077 -393.0312 0 50800 -393.0312 -393.0312 0.0022884087 0.0059117051 -0.002448953 0.0034024742 -393.0312 0 50900 -393.0312 -393.0312 1.0127065e-05 3.8492591e-06 1.2788891e-05 1.3743044e-05 -393.0312 0 51000 -393.0312 -393.0312 -2.2819982e-07 3.5546275e-07 6.3961253e-07 -1.6796747e-06 -393.0312 0 51086 -393.0312 -393.0312 -1.2510718e-08 5.4994647e-09 -3.9157677e-08 -3.8739418e-09 -393.0312 0 Loop time of 1.06179 on 1 procs for 811 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 = -393.028270382 -393.031197792 -393.031197792 Force two-norm initial, final = 0.588123 4.83906e-11 Force max component initial, final = 0.526586 4.71139e-11 Final line search alpha, max atom move = 1 4.71139e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81635 | 0.81635 | 0.81635 | 0.0 | 76.88 Neigh | 0.026897 | 0.026897 | 0.026897 | 0.0 | 2.53 Comm | 0.039671 | 0.039671 | 0.039671 | 0.0 | 3.74 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.09 Other | | 0.1778 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51086 -392.95162 -392.95162 192.57345 72.545866 -88.625759 593.80024 -392.95162 0 51100 -392.95566 -392.95566 3.5162386 -15.102724 -95.656986 121.30843 -392.95566 0 51200 -392.95643 -392.95643 -14.889214 -6.2761111 -26.774128 -11.617402 -392.95643 0 51300 -392.95645 -392.95645 -0.020075389 1.0144571 1.1642777 -2.238961 -392.95645 0 51400 -392.95645 -392.95645 -0.058568353 -0.2843361 0.045196417 0.063434627 -392.95645 0 51500 -392.95645 -392.95645 -0.00080940443 -0.0015625609 -0.0035455294 0.002679877 -392.95645 0 51600 -392.95645 -392.95645 1.9167841e-05 2.7707996e-05 2.7776307e-05 2.0192183e-06 -392.95645 0 51700 -392.95645 -392.95645 -5.3558283e-07 -9.517943e-07 2.2254224e-07 -8.7749643e-07 -392.95645 0 51778 -392.95645 -392.95645 -2.6678067e-08 -8.2314166e-09 -5.3524866e-08 -1.8277919e-08 -392.95645 0 Loop time of 0.697121 on 1 procs for 692 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 = -392.951624453 -392.956446926 -392.956446926 Force two-norm initial, final = 0.761062 6.94227e-11 Force max component initial, final = 0.714306 6.44149e-11 Final line search alpha, max atom move = 1 6.44149e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5472 | 0.5472 | 0.5472 | 0.0 | 78.49 Neigh | 0.040087 | 0.040087 | 0.040087 | 0.0 | 5.75 Comm | 0.021053 | 0.021053 | 0.021053 | 0.0 | 3.02 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.08791 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51778 -392.86933 -392.86933 233.53744 55.462389 -49.225472 694.37539 -392.86933 0 51800 -392.87491 -392.87491 15.923765 -26.570622 -4.5082855 78.850203 -392.87491 0 51900 -392.87544 -392.87544 0.11346506 -5.3387376 2.9904109 2.6887219 -392.87544 0 52000 -392.87549 -392.87549 -0.65294796 -0.42799683 -1.7931853 0.26233827 -392.87549 0 52100 -392.87549 -392.87549 -0.96051815 0.41869306 -1.9322624 -1.3679851 -392.87549 0 52200 -392.87549 -392.87549 -0.13457433 -0.23863355 -0.32313098 0.15804154 -392.87549 0 52300 -392.87549 -392.87549 -0.011125403 -0.0045592664 -0.009127781 -0.019689162 -392.87549 0 52400 -392.87549 -392.87549 -0.0063634134 -0.00062868822 -0.0051960852 -0.013265467 -392.87549 0 52489 -392.87549 -392.87549 3.9204341e-05 -0.00049396729 -0.00078643428 0.0013980146 -392.87549 0 Loop time of 0.910338 on 1 procs for 711 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 = -392.869325596 -392.875493591 -392.875493591 Force two-norm initial, final = 0.877649 2.07846e-06 Force max component initial, final = 0.835538 1.68188e-06 Final line search alpha, max atom move = 1 1.68188e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75194 | 0.75194 | 0.75194 | 0.0 | 82.60 Neigh | 0.048843 | 0.048843 | 0.048843 | 0.0 | 5.37 Comm | 0.021795 | 0.021795 | 0.021795 | 0.0 | 2.39 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.07 Other | | 0.08695 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52489 -392.78745 -392.78745 245.78774 22.564047 -21.391648 736.19083 -392.78745 0 52500 -392.79297 -392.79297 9.6213418 21.818095 26.921173 -19.875242 -392.79297 0 52600 -392.79409 -392.79409 -0.22013354 -6.5004793 6.2796608 -0.4395822 -392.79409 0 52700 -392.7941 -392.7941 0.23806472 1.2618295 -1.0196531 0.47201782 -392.7941 0 52800 -392.7941 -392.7941 -0.01064999 -0.006397115 -0.045155838 0.019602983 -392.7941 0 52900 -392.7941 -392.7941 -5.5525586e-05 -0.0011907146 -0.0028336237 0.0038577615 -392.7941 0 53000 -392.7941 -392.7941 -1.0770315e-06 -1.0144858e-06 -1.1349438e-06 -1.0816649e-06 -392.7941 0 53100 -392.7941 -392.7941 1.9978962e-08 -7.2988798e-08 4.6500679e-08 8.6425004e-08 -392.7941 0 53103 -392.7941 -392.7941 -2.6496988e-09 -1.5304298e-09 -6.49037e-09 7.1703425e-11 -392.7941 0 Loop time of 0.428308 on 1 procs for 614 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 = -392.787448784 -392.794098564 -392.794098564 Force two-norm initial, final = 0.924961 1.45283e-11 Force max component initial, final = 0.886178 7.81601e-12 Final line search alpha, max atom move = 1 7.81601e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34644 | 0.34644 | 0.34644 | 0.0 | 80.89 Neigh | 0.021742 | 0.021742 | 0.021742 | 0.0 | 5.08 Comm | 0.015274 | 0.015274 | 0.015274 | 0.0 | 3.57 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.13 Other | | 0.04414 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53103 -392.7097 -392.7097 234.30732 -21.738721 -3.9330989 728.59379 -392.7097 0 53200 -392.716 -392.716 51.150043 86.074173 75.564693 -8.1887371 -392.716 0 53300 -392.71605 -392.71605 -0.51582884 -0.62888603 0.055396731 -0.97399722 -392.71605 0 53400 -392.71605 -392.71605 -0.13889025 -0.25908125 -0.16986712 0.012277608 -392.71605 0 53500 -392.71605 -392.71605 -0.0088480293 -0.001446447 -0.067939851 0.04284221 -392.71605 0 53600 -392.71605 -392.71605 -0.02933075 -0.034866865 -0.030269101 -0.022856284 -392.71605 0 53639 -392.71605 -392.71605 0.0028001525 0.0035966793 0.0022921101 0.0025116681 -392.71605 0 Loop time of 0.472173 on 1 procs for 536 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 = -392.709699185 -392.716049178 -392.716049178 Force two-norm initial, final = 0.913922 9.6609e-06 Force max component initial, final = 0.877382 4.33371e-06 Final line search alpha, max atom move = 1 4.33371e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38178 | 0.38178 | 0.38178 | 0.0 | 80.86 Neigh | 0.039325 | 0.039325 | 0.039325 | 0.0 | 8.33 Comm | 0.012803 | 0.012803 | 0.012803 | 0.0 | 2.71 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.10 Other | | 0.03768 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53639 -392.63808 -392.63808 218.15047 -49.567218 14.036314 689.98231 -392.63808 0 53700 -392.64356 -392.64356 1.80554 3.6918633 -3.738681 5.4634376 -392.64356 0 53800 -392.6437 -392.6437 -0.023427751 -0.63505468 1.8843641 -1.3195927 -392.6437 0 53900 -392.64371 -392.64371 0.90964203 0.72415444 0.076718784 1.9280529 -392.64371 0 54000 -392.64371 -392.64371 0.010877339 -0.060562749 -0.14871868 0.24191344 -392.64371 0 54100 -392.64371 -392.64371 0.0080343541 0.0048153326 -0.0042325399 0.023520269 -392.64371 0 54200 -392.64371 -392.64371 -3.6622661e-05 1.8943602e-05 -6.5554163e-05 -6.3257423e-05 -392.64371 0 54242 -392.64371 -392.64371 9.6670251e-05 2.3295851e-05 7.5279842e-05 0.00019143506 -392.64371 0 Loop time of 0.482272 on 1 procs for 603 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 = -392.638083197 -392.643708369 -392.643708369 Force two-norm initial, final = 0.866566 2.58917e-07 Force max component initial, final = 0.831217 2.30587e-07 Final line search alpha, max atom move = 1 2.30587e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39608 | 0.39608 | 0.39608 | 0.0 | 82.13 Neigh | 0.029754 | 0.029754 | 0.029754 | 0.0 | 6.17 Comm | 0.014481 | 0.014481 | 0.014481 | 0.0 | 3.00 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.11 Other | | 0.04132 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54242 -392.57433 -392.57433 203.67188 -53.200173 33.290016 630.9258 -392.57433 0 54300 -392.57891 -392.57891 12.471007 -4.5640837 37.339648 4.6374557 -392.57891 0 54400 -392.579 -392.579 0.52126978 0.80920115 0.65243903 0.10216915 -392.579 0 54500 -392.579 -392.579 0.42579413 0.17721069 0.63267137 0.46750033 -392.579 0 54600 -392.579 -392.579 0.034926109 0.038647166 0.038499223 0.027631936 -392.579 0 54700 -392.579 -392.579 0.0022908271 0.0088605695 -0.015583159 0.013595071 -392.579 0 54800 -392.579 -392.579 0.00011786439 -0.00011970558 0.00014515139 0.00032814736 -392.579 0 54817 -392.579 -392.579 3.1674864e-05 0.00015843671 2.6793588e-05 -9.0205703e-05 -392.579 0 Loop time of 0.839347 on 1 procs for 575 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 = -392.574334363 -392.578998848 -392.578998848 Force two-norm initial, final = 0.793544 2.77783e-07 Force max component initial, final = 0.760371 1.91047e-07 Final line search alpha, max atom move = 1 1.91047e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66605 | 0.66605 | 0.66605 | 0.0 | 79.35 Neigh | 0.027334 | 0.027334 | 0.027334 | 0.0 | 3.26 Comm | 0.059461 | 0.059461 | 0.059461 | 0.0 | 7.08 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.07 Other | | 0.08582 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54817 -392.51903 -392.51903 164.91995 -79.500323 44.725569 529.53459 -392.51903 0 54900 -392.52235 -392.52235 1.5514088 -1.2640587 2.938089 2.9801962 -392.52235 0 55000 -392.52237 -392.52237 -0.9546291 -0.9634813 -1.959363 0.058956964 -392.52237 0 55100 -392.52237 -392.52237 -1.205489 -0.21668287 -2.2422411 -1.157543 -392.52237 0 55200 -392.52237 -392.52237 -0.41651818 -0.87011422 -0.53983599 0.16039567 -392.52237 0 55300 -392.52237 -392.52237 0.18257372 0.081640727 0.034251559 0.43182886 -392.52237 0 55400 -392.52237 -392.52237 -0.052943544 -0.049508285 0.10937132 -0.21869366 -392.52237 0 55500 -392.52237 -392.52237 -0.12063334 -0.12476211 -0.06386439 -0.17327352 -392.52237 0 55600 -392.52237 -392.52237 -0.025581425 -0.023967057 -0.028730358 -0.024046861 -392.52237 0 55688 -392.52237 -392.52237 0.00042027233 0.0016892389 -0.0012196586 0.00079123665 -392.52237 0 Loop time of 0.977852 on 1 procs for 871 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.51903436 -392.522368394 -392.522368394 Force two-norm initial, final = 0.672931 3.153e-06 Force max component initial, final = 0.638417 2.03756e-06 Final line search alpha, max atom move = 1 2.03756e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80194 | 0.80194 | 0.80194 | 0.0 | 82.01 Neigh | 0.038156 | 0.038156 | 0.038156 | 0.0 | 3.90 Comm | 0.03672 | 0.03672 | 0.03672 | 0.0 | 3.76 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.08 Other | | 0.1 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13131 ave 13131 max 13131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13131 Ave neighs/atom = 113.198 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55688 -392.47119 -392.47119 136.58379 -71.341133 47.379679 433.71283 -392.47119 0 55700 -392.47314 -392.47314 -6.7642665 10.737367 -37.848121 6.8179546 -392.47314 0 55800 -392.4735 -392.4735 4.1846157 11.768238 -1.6881941 2.4738027 -392.4735 0 55900 -392.47351 -392.47351 -1.6763782 -0.94939751 0.4933202 -4.5730573 -392.47351 0 56000 -392.47351 -392.47351 -0.70086963 -0.91519076 -1.4459625 0.25854435 -392.47351 0 56100 -392.47351 -392.47351 -0.012546742 0.31552897 -0.39928079 0.046111589 -392.47351 0 56200 -392.47351 -392.47351 -0.00067572235 0.012928342 -0.015074018 0.00011850972 -392.47351 0 56300 -392.47351 -392.47351 -4.2158396e-07 4.9747943e-06 9.4265621e-06 -1.5666108e-05 -392.47351 0 56400 -392.47351 -392.47351 2.5768291e-08 4.7778975e-08 -3.7042161e-08 6.656806e-08 -392.47351 0 56427 -392.47351 -392.47351 -6.2213159e-09 -8.7676567e-08 -1.409263e-07 2.0993892e-07 -392.47351 0 Loop time of 0.592325 on 1 procs for 739 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.471187243 -392.473506473 -392.473506473 Force two-norm initial, final = 0.554485 3.35683e-10 Force max component initial, final = 0.523053 2.53173e-10 Final line search alpha, max atom move = 1 2.53173e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48234 | 0.48234 | 0.48234 | 0.0 | 81.43 Neigh | 0.021518 | 0.021518 | 0.021518 | 0.0 | 3.63 Comm | 0.016746 | 0.016746 | 0.016746 | 0.0 | 2.83 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.11 Other | | 0.0709 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13117 Ave neighs/atom = 113.078 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56427 -392.43202 -392.43202 125.36165 -23.888362 42.564561 357.40875 -392.43202 0 56500 -392.43361 -392.43361 10.482613 -2.7290804 27.842163 6.3347563 -392.43361 0 56600 -392.43364 -392.43364 -0.39245113 0.81316751 -0.87050041 -1.1200205 -392.43364 0 56700 -392.43364 -392.43364 -0.13553328 0.26926189 -1.116995 0.44113332 -392.43364 0 56800 -392.43364 -392.43364 0.053670609 0.12089969 -0.015497053 0.055609192 -392.43364 0 56900 -392.43364 -392.43364 0.012638277 0.02840547 0.0022392525 0.0072701103 -392.43364 0 57000 -392.43364 -392.43364 0.00010240574 0.0014970528 -0.00054516381 -0.0006446718 -392.43364 0 57100 -392.43364 -392.43364 0.00022598743 0.00025502639 0.00019780452 0.00022513138 -392.43364 0 57200 -392.43364 -392.43364 1.7077708e-07 2.4634575e-07 1.7939217e-07 8.6593333e-08 -392.43364 0 57259 -392.43364 -392.43364 -2.374725e-09 -2.2359779e-09 -4.3905764e-10 -4.4491394e-09 -392.43364 0 Loop time of 0.961969 on 1 procs for 832 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 = -392.432019801 -392.433637449 -392.433637449 Force two-norm initial, final = 0.453113 8.53641e-12 Force max component initial, final = 0.431145 5.367e-12 Final line search alpha, max atom move = 1 5.367e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80502 | 0.80502 | 0.80502 | 0.0 | 83.68 Neigh | 0.018567 | 0.018567 | 0.018567 | 0.0 | 1.93 Comm | 0.03405 | 0.03405 | 0.03405 | 0.0 | 3.54 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.07 Other | | 0.1035 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13104 ave 13104 max 13104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13104 Ave neighs/atom = 112.966 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57259 -392.40289 -392.40289 107.01974 11.540183 31.90696 277.61207 -392.40289 0 57300 -392.40382 -392.40382 4.6813672 -13.794533 9.1538362 18.684798 -392.40382 0 57400 -392.40388 -392.40388 0.69725015 -2.3710935 4.6649333 -0.20208934 -392.40388 0 57500 -392.40388 -392.40388 -0.16875547 -0.073261021 -0.13015471 -0.3028507 -392.40388 0 57600 -392.40388 -392.40388 -0.0053642223 -0.062140891 0.063895407 -0.017847183 -392.40388 0 57700 -392.40388 -392.40388 -0.031819218 -0.028352955 -0.029564243 -0.037540455 -392.40388 0 57753 -392.40388 -392.40388 9.9520648e-05 0.00013631765 7.6524954e-05 8.5719342e-05 -392.40388 0 Loop time of 0.497124 on 1 procs for 494 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 = -392.402885743 -392.403883702 -392.403883702 Force two-norm initial, final = 0.351388 4.17606e-07 Force max component initial, final = 0.334967 1.64517e-07 Final line search alpha, max atom move = 1 1.64517e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34399 | 0.34399 | 0.34399 | 0.0 | 69.20 Neigh | 0.084885 | 0.084885 | 0.084885 | 0.0 | 17.08 Comm | 0.01308 | 0.01308 | 0.01308 | 0.0 | 2.63 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.10 Other | | 0.0546 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13102 ave 13102 max 13102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13102 Ave neighs/atom = 112.948 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57753 -392.38391 -392.38391 76.349303 20.275056 18.65079 190.12206 -392.38391 0 57800 -392.38437 -392.38437 -0.14203847 -0.0053519133 0.63969082 -1.0604543 -392.38437 0 57900 -392.38439 -392.38439 -0.17155702 -0.054968434 0.067276943 -0.52697958 -392.38439 0 58000 -392.38439 -392.38439 -0.051366345 0.0058266912 0.040612213 -0.20053794 -392.38439 0 58100 -392.38439 -392.38439 -0.02134511 -0.029938488 0.11919079 -0.15328763 -392.38439 0 58200 -392.38439 -392.38439 -0.010359885 0.01799443 -0.031923573 -0.017150511 -392.38439 0 58300 -392.38439 -392.38439 -6.9789357e-05 0.00042041161 -0.00046158626 -0.00016819342 -392.38439 0 58346 -392.38439 -392.38439 -7.6586506e-05 -9.2304482e-05 -6.4145782e-05 -7.3309255e-05 -392.38439 0 Loop time of 0.387083 on 1 procs for 593 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 = -392.383911833 -392.384390183 -392.384390183 Force two-norm initial, final = 0.241288 1.78381e-07 Force max component initial, final = 0.229449 1.11414e-07 Final line search alpha, max atom move = 1 1.11414e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.318 | 0.318 | 0.318 | 0.0 | 82.15 Neigh | 0.014526 | 0.014526 | 0.014526 | 0.0 | 3.75 Comm | 0.013231 | 0.013231 | 0.013231 | 0.0 | 3.42 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.14 Other | | 0.04069 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58346 -392.37439 -392.37439 37.830906 7.2779922 7.9464706 98.268255 -392.37439 0 58400 -392.37452 -392.37452 2.8452457 3.1720108 2.560502 2.8032243 -392.37452 0 58500 -392.37452 -392.37452 0.12971421 0.45643258 0.13601601 -0.20330597 -392.37452 0 58600 -392.37452 -392.37452 0.14968159 0.48424489 0.080435327 -0.11563546 -392.37452 0 58700 -392.37452 -392.37452 -0.5407047 -0.58931981 -0.53012218 -0.50267209 -392.37452 0 58800 -392.37452 -392.37452 0.0021396864 0.0047351719 -0.0059612483 0.0076451355 -392.37452 0 58900 -392.37452 -392.37452 0.00092339842 0.0017246627 0.00033979778 0.00070573476 -392.37452 0 59000 -392.37452 -392.37452 0.00014226853 0.0002766976 2.0668974e-05 0.00012943901 -392.37452 0 59100 -392.37452 -392.37452 -1.9856147e-08 -3.2645673e-07 -8.0355507e-07 1.0704434e-06 -392.37452 0 59195 -392.37452 -392.37452 -7.9026313e-09 -1.6575306e-08 -1.5815411e-09 -5.5510473e-09 -392.37452 0 Loop time of 0.638247 on 1 procs for 849 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.374389839 -392.374523892 -392.374523892 Force two-norm initial, final = 0.12435 2.31267e-11 Force max component initial, final = 0.118613 2.00085e-11 Final line search alpha, max atom move = 1 2.00085e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50952 | 0.50952 | 0.50952 | 0.0 | 79.83 Neigh | 0.0095365 | 0.0095365 | 0.0095365 | 0.0 | 1.49 Comm | 0.017628 | 0.017628 | 0.017628 | 0.0 | 2.76 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.012963 | 0.012963 | 0.012963 | 0.0 | 2.03 Other | | 0.08845 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59195 -392.3735 -392.3735 3.345898 2.010676 -1.9086135 9.9356315 -392.3735 0 59200 -392.37351 -392.37351 -10.463296 -7.7839908 -10.884803 -12.721094 -392.37351 0 59300 -392.37351 -392.37351 -0.32254729 -0.39674821 0.23124384 -0.80213752 -392.37351 0 59400 -392.37351 -392.37351 0.00056829753 -0.0013649641 -0.0048022594 0.0078721161 -392.37351 0 59500 -392.37351 -392.37351 -3.0412743e-05 0.013181813 -0.0016158853 -0.011657166 -392.37351 0 59559 -392.37351 -392.37351 -8.1790797e-05 0.0010198997 -0.0013899698 0.00012469771 -392.37351 0 Loop time of 0.261323 on 1 procs for 364 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 = -392.373503299 -392.373510387 -392.373510387 Force two-norm initial, final = 0.0149594 2.0989e-06 Force max component initial, final = 0.0119936 1.67789e-06 Final line search alpha, max atom move = 1 1.67789e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22294 | 0.22294 | 0.22294 | 0.0 | 85.31 Neigh | 0.0024149 | 0.0024149 | 0.0024149 | 0.0 | 0.92 Comm | 0.0081422 | 0.0081422 | 0.0081422 | 0.0 | 3.12 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.12 Other | | 0.02742 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59559 -392.3812 -392.3812 -28.305499 2.5190332 -10.763894 -76.671636 -392.3812 0 59600 -392.38128 -392.38128 -0.33092617 0.70442877 -0.41204721 -1.2851601 -392.38128 0 59700 -392.38129 -392.38129 0.18726883 -0.076583549 0.55673064 0.081659414 -392.38129 0 59800 -392.38129 -392.38129 0.083337349 0.052222962 0.063594266 0.13419482 -392.38129 0 59900 -392.38129 -392.38129 0.00076172478 -0.00077898694 0.00033756754 0.0027265937 -392.38129 0 59993 -392.38129 -392.38129 3.9814604e-05 7.1614587e-05 1.5200258e-05 3.2628966e-05 -392.38129 0 Loop time of 0.298906 on 1 procs for 434 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 = -392.381201177 -392.381286514 -392.381286514 Force two-norm initial, final = 0.0973985 1.02662e-07 Force max component initial, final = 0.092553 8.64425e-08 Final line search alpha, max atom move = 1 8.64425e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24859 | 0.24859 | 0.24859 | 0.0 | 83.17 Neigh | 0.0098789 | 0.0098789 | 0.0098789 | 0.0 | 3.31 Comm | 0.0096939 | 0.0096939 | 0.0096939 | 0.0 | 3.24 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.14 Other | | 0.03024 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59993 -392.39822 -392.39822 -67.811377 -13.015028 -20.724206 -169.6949 -392.39822 0 60000 -392.39849 -392.39849 -4.1193059 1.8489875 -3.7937313 -10.413174 -392.39849 0 60100 -392.39861 -392.39861 -0.25168606 -0.33101513 -0.1777874 -0.24625566 -392.39861 0 60200 -392.39861 -392.39861 0.043587973 -0.083377179 0.056724376 0.15741672 -392.39861 0 60300 -392.39861 -392.39861 -0.21264454 -0.22246652 -0.13316781 -0.2822993 -392.39861 0 60400 -392.39861 -392.39861 -0.070637849 -0.11365743 -0.06557622 -0.032679896 -392.39861 0 60500 -392.39861 -392.39861 0.0016601421 0.0032531981 0.007021632 -0.0052944037 -392.39861 0 60600 -392.39861 -392.39861 0.0033667469 0.0015236059 -0.0029212919 0.011497927 -392.39861 0 60700 -392.39861 -392.39861 -6.5163582e-05 -0.0016762897 -0.0012438118 0.0027246107 -392.39861 0 60800 -392.39861 -392.39861 -2.3775648e-07 -1.0361397e-06 2.1035092e-07 1.1251935e-07 -392.39861 0 60887 -392.39861 -392.39861 4.4168586e-09 9.7247917e-09 4.4837791e-09 -9.5799502e-10 -392.39861 0 Loop time of 1.12663 on 1 procs for 894 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.39822446 -392.398611474 -392.398611474 Force two-norm initial, final = 0.214808 1.70118e-11 Force max component initial, final = 0.204832 1.17368e-11 Final line search alpha, max atom move = 1 1.17368e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85603 | 0.85603 | 0.85603 | 0.0 | 75.98 Neigh | 0.018459 | 0.018459 | 0.018459 | 0.0 | 1.64 Comm | 0.036761 | 0.036761 | 0.036761 | 0.0 | 3.26 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.08 Other | | 0.2143 | | | 19.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13113 ave 13113 max 13113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13113 Ave neighs/atom = 113.043 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60887 -392.42546 -392.42546 -101.47884 -12.7215 -32.229237 -259.48579 -392.42546 0 60900 -392.4262 -392.4262 -11.62473 -21.318433 -6.5044122 -7.0513455 -392.4262 0 61000 -392.42634 -392.42634 2.8228761 4.3268279 1.7877661 2.3540344 -392.42634 0 61100 -392.42634 -392.42634 -0.56293159 -0.032725249 -0.90594836 -0.75012117 -392.42634 0 61200 -392.42635 -392.42635 -0.24133654 -0.27774667 -0.17574478 -0.27051816 -392.42635 0 61300 -392.42635 -392.42635 0.1503033 0.027120087 -0.19187119 0.61566101 -392.42635 0 61400 -392.42635 -392.42635 -0.0039049028 0.032123824 -0.029694933 -0.014143599 -392.42635 0 61459 -392.42635 -392.42635 0.0023518556 0.013864765 -0.0035382514 -0.0032709465 -392.42635 0 Loop time of 0.519993 on 1 procs for 572 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 = -392.425459975 -392.426345705 -392.426345705 Force two-norm initial, final = 0.327718 3.86569e-05 Force max component initial, final = 0.313173 1.67297e-05 Final line search alpha, max atom move = 1 1.67297e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42197 | 0.42197 | 0.42197 | 0.0 | 81.15 Neigh | 0.016494 | 0.016494 | 0.016494 | 0.0 | 3.17 Comm | 0.030867 | 0.030867 | 0.030867 | 0.0 | 5.94 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.11 Other | | 0.04995 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61459 -392.46319 -392.46319 -124.00422 12.785997 -43.736724 -341.06193 -392.46319 0 61500 -392.4646 -392.4646 9.4007721 22.182828 2.7560683 3.2634201 -392.4646 0 61600 -392.46469 -392.46469 0.43838066 -0.38738241 9.6609327 -7.9584083 -392.46469 0 61700 -392.4647 -392.4647 -0.062572478 -6.5236833e-05 -0.12975669 -0.057895511 -392.4647 0 61800 -392.4647 -392.4647 -0.26731825 -0.14993613 -0.27718211 -0.37483651 -392.4647 0 61900 -392.4647 -392.4647 -0.11460574 -0.13971914 -0.074497918 -0.12960018 -392.4647 0 61907 -392.4647 -392.4647 0.00098288809 -0.01149488 0.0019054393 0.012538105 -392.4647 0 Loop time of 0.383342 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 = -392.463194726 -392.464696438 -392.464696438 Force two-norm initial, final = 0.430488 2.41555e-05 Force max component initial, final = 0.411543 1.51292e-05 Final line search alpha, max atom move = 1 1.51292e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28685 | 0.28685 | 0.28685 | 0.0 | 74.83 Neigh | 0.041416 | 0.041416 | 0.041416 | 0.0 | 10.80 Comm | 0.01455 | 0.01455 | 0.01455 | 0.0 | 3.80 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.13 Other | | 0.03993 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13133 ave 13133 max 13133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13133 Ave neighs/atom = 113.216 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61907 -392.51068 -392.51068 -134.97706 57.541416 -50.52473 -411.94786 -392.51068 0 62000 -392.51283 -392.51283 3.4077334 12.534342 17.340655 -19.651797 -392.51283 0 62100 -392.51283 -392.51283 0.39061256 0.81808532 -0.091894347 0.44564672 -392.51283 0 62200 -392.51283 -392.51283 0.48514137 0.69930347 -0.0123647 0.76848534 -392.51283 0 62300 -392.51283 -392.51283 0.013639531 0.14156137 -0.084891243 -0.015751536 -392.51283 0 62368 -392.51283 -392.51283 0.013583345 0.02510779 -0.020405044 0.036047289 -392.51283 0 Loop time of 0.37112 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 = -392.510680346 -392.512834769 -392.512834769 Force two-norm initial, final = 0.523644 6.62944e-05 Force max component initial, final = 0.496955 4.34876e-05 Final line search alpha, max atom move = 1 4.34876e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29708 | 0.29708 | 0.29708 | 0.0 | 80.05 Neigh | 0.018775 | 0.018775 | 0.018775 | 0.0 | 5.06 Comm | 0.013289 | 0.013289 | 0.013289 | 0.0 | 3.58 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.14 Other | | 0.04138 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62368 -392.56642 -392.56642 -148.74011 85.425638 -51.06197 -480.584 -392.56642 0 62400 -392.56911 -392.56911 13.621859 10.618518 39.056511 -8.809452 -392.56911 0 62500 -392.56932 -392.56932 0.024866258 -5.6543094 3.926075 1.8028331 -392.56932 0 62600 -392.56932 -392.56932 -0.62083555 -2.6925597 0.3323412 0.49771181 -392.56932 0 62700 -392.56933 -392.56933 0.085374797 0.24245931 -0.014744943 0.028410021 -392.56933 0 62780 -392.56933 -392.56933 0.0015799172 0.0022603795 0.00082694874 0.0016524234 -392.56933 0 Loop time of 0.451594 on 1 procs for 412 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 = -392.566420706 -392.56932512 -392.56932512 Force two-norm initial, final = 0.612884 4.02799e-06 Force max component initial, final = 0.5796 2.72484e-06 Final line search alpha, max atom move = 1 2.72484e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34308 | 0.34308 | 0.34308 | 0.0 | 75.97 Neigh | 0.055096 | 0.055096 | 0.055096 | 0.0 | 12.20 Comm | 0.013902 | 0.013902 | 0.013902 | 0.0 | 3.08 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.11 Other | | 0.03896 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62780 -392.62989 -392.62989 -185.28107 54.683293 -44.047888 -566.47861 -392.62989 0 62800 -392.63343 -392.63343 10.187154 19.770154 -9.6260917 20.417399 -392.63343 0 62900 -392.63384 -392.63384 12.445384 20.458436 7.6232193 9.2544968 -392.63384 0 63000 -392.63386 -392.63386 1.9197694 3.6356891 3.2928035 -1.1691844 -392.63386 0 63100 -392.63387 -392.63387 -0.24993382 1.5516026 -1.2205173 -1.0808867 -392.63387 0 63200 -392.63387 -392.63387 -0.10716516 -0.32303208 -0.60611223 0.60764881 -392.63387 0 63300 -392.63387 -392.63387 -0.058606551 -0.085549539 -0.051715114 -0.038555001 -392.63387 0 63400 -392.63387 -392.63387 -0.21503961 -0.34461843 -0.083136583 -0.21736382 -392.63387 0 63500 -392.63387 -392.63387 -0.074378593 -0.052259721 -0.074426809 -0.09644925 -392.63387 0 63600 -392.63387 -392.63387 0.0049594437 0.0050643142 0.0053440559 0.0044699611 -392.63387 0 63700 -392.63387 -392.63387 -1.4131179e-05 -3.2267102e-05 3.0190352e-06 -1.3145469e-05 -392.63387 0 63800 -392.63387 -392.63387 -6.5247405e-08 -4.7030126e-07 -1.1162424e-06 1.3908014e-06 -392.63387 0 63900 -392.63387 -392.63387 3.9540164e-08 9.8373072e-08 7.0404285e-08 -5.0156865e-08 -392.63387 0 63939 -392.63387 -392.63387 -4.6497112e-08 -3.9883372e-08 -7.3425623e-08 -2.618234e-08 -392.63387 0 Loop time of 1.0158 on 1 procs for 1159 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 = -392.629894042 -392.633865879 -392.633865879 Force two-norm initial, final = 0.712688 1.06015e-10 Force max component initial, final = 0.682997 8.85055e-11 Final line search alpha, max atom move = 1 8.85055e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81171 | 0.81171 | 0.81171 | 0.0 | 79.91 Neigh | 0.053807 | 0.053807 | 0.053807 | 0.0 | 5.30 Comm | 0.033369 | 0.033369 | 0.033369 | 0.0 | 3.28 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.03 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.12 Other | | 0.1154 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63939 -392.70146 -392.70146 -212.09414 39.950848 -29.045374 -647.1879 -392.70146 0 64000 -392.7062 -392.7062 8.3772056 -9.8708073 30.661616 4.3408078 -392.7062 0 64100 -392.7065 -392.7065 2.2732554 2.2345673 3.0644208 1.520778 -392.7065 0 64200 -392.7065 -392.7065 1.0567639 1.27317 1.3075499 0.58957183 -392.7065 0 64300 -392.7065 -392.7065 -0.00340669 -0.0084373773 0.0017103709 -0.0034930638 -392.7065 0 64400 -392.7065 -392.7065 0.021781051 0.031598885 0.013877343 0.019866925 -392.7065 0 64500 -392.7065 -392.7065 1.9466617e-05 9.4436808e-05 -0.00015403246 0.0001179955 -392.7065 0 64600 -392.7065 -392.7065 2.1397206e-07 -2.5950459e-06 2.0543899e-06 1.1825722e-06 -392.7065 0 64700 -392.7065 -392.7065 -1.6444961e-08 1.9094777e-07 -1.2744906e-07 -1.1283359e-07 -392.7065 0 64736 -392.7065 -392.7065 2.4253977e-09 -1.8662833e-09 -3.3520572e-09 1.2494533e-08 -392.7065 0 Loop time of 0.726895 on 1 procs for 797 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 = -392.701460148 -392.706503634 -392.706503634 Force two-norm initial, final = 0.80909 1.64102e-11 Force max component initial, final = 0.780044 1.50613e-11 Final line search alpha, max atom move = 1 1.50613e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59796 | 0.59796 | 0.59796 | 0.0 | 82.26 Neigh | 0.034274 | 0.034274 | 0.034274 | 0.0 | 4.72 Comm | 0.022632 | 0.022632 | 0.022632 | 0.0 | 3.11 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.13 Other | | 0.07094 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64736 -392.78018 -392.78018 -233.78884 19.483798 -11.174037 -709.67628 -392.78018 0 64800 -392.78604 -392.78604 -35.999031 -86.76647 -7.9127656 -13.317858 -392.78604 0 64900 -392.78617 -392.78617 0.11428368 0.15511728 -0.74914722 0.93688099 -392.78617 0 65000 -392.78617 -392.78617 -0.042017486 -0.21460614 0.062148539 0.026405145 -392.78617 0 65100 -392.78617 -392.78617 -0.55401339 -0.71875024 -0.44753509 -0.49575484 -392.78617 0 65200 -392.78617 -392.78617 -0.010796961 -0.015136247 0.0052147663 -0.022469403 -392.78617 0 65300 -392.78617 -392.78617 0.0042077572 0.0039619079 0.0046341593 0.0040272042 -392.78617 0 65400 -392.78617 -392.78617 2.181304e-05 -5.4758098e-05 6.4353576e-05 5.5843642e-05 -392.78617 0 65500 -392.78617 -392.78617 1.713097e-07 -9.5920394e-07 -1.5185883e-06 2.9917213e-06 -392.78617 0 65583 -392.78617 -392.78617 -2.50332e-09 -9.5204391e-08 2.8908024e-08 5.8786407e-08 -392.78617 0 Loop time of 1.02084 on 1 procs for 847 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 = -392.780177651 -392.786173397 -392.786173397 Force two-norm initial, final = 0.884049 1.39819e-10 Force max component initial, final = 0.855039 1.14639e-10 Final line search alpha, max atom move = 1 1.14639e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77126 | 0.77126 | 0.77126 | 0.0 | 75.55 Neigh | 0.062809 | 0.062809 | 0.062809 | 0.0 | 6.15 Comm | 0.040446 | 0.040446 | 0.040446 | 0.0 | 3.96 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.09 Other | | 0.1452 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65583 -392.86457 -392.86457 -251.9456 -21.039955 3.2827236 -738.07958 -392.86457 0 65600 -392.87036 -392.87036 -13.489405 -32.814953 -1.431754 -6.2215088 -392.87036 0 65700 -392.87118 -392.87118 -0.27220466 -1.5418282 2.4855372 -1.760323 -392.87118 0 65800 -392.87119 -392.87119 1.5906963 6.501 -2.0212233 0.29231206 -392.87119 0 65900 -392.87119 -392.87119 -0.76137711 -0.35209503 -1.2929288 -0.63910747 -392.87119 0 66000 -392.87119 -392.87119 0.066756527 0.060740659 0.077273295 0.062255629 -392.87119 0 66100 -392.87119 -392.87119 -0.0015081379 0.0012635687 -0.00010957475 -0.0056784076 -392.87119 0 66118 -392.87119 -392.87119 -0.017901417 -0.016974085 -0.003983013 -0.032747152 -392.87119 0 Loop time of 0.558699 on 1 procs for 535 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 = -392.864565425 -392.871193873 -392.871193873 Force two-norm initial, final = 0.91942 4.54212e-05 Force max component initial, final = 0.888903 3.94466e-05 Final line search alpha, max atom move = 1 3.94466e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41236 | 0.41236 | 0.41236 | 0.0 | 73.81 Neigh | 0.076918 | 0.076918 | 0.076918 | 0.0 | 13.77 Comm | 0.018196 | 0.018196 | 0.018196 | 0.0 | 3.26 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.11 Other | | 0.0505 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66118 -392.95173 -392.95173 -245.7945 -54.512358 26.332514 -709.20365 -392.95173 0 66200 -392.95805 -392.95805 -5.4320301 -6.2751567 -28.219832 18.198898 -392.95805 0 66300 -392.9581 -392.9581 0.29422983 -1.1755048 0.54851623 1.5096781 -392.9581 0 66400 -392.95811 -392.95811 2.0115787 1.618913 -0.2197779 4.635601 -392.95811 0 66500 -392.95811 -392.95811 -0.15562874 0.077193731 -0.5310324 -0.013047546 -392.95811 0 66600 -392.95811 -392.95811 -0.011212014 -0.019765899 -0.006101419 -0.0077687236 -392.95811 0 66700 -392.95811 -392.95811 5.5684122e-05 7.9469248e-05 3.5539978e-05 5.204314e-05 -392.95811 0 66800 -392.95811 -392.95811 -2.1880149e-08 -1.3468296e-08 -4.5981754e-08 -6.1903974e-09 -392.95811 0 66853 -392.95811 -392.95811 -2.0316518e-09 -1.2946561e-08 -5.3589533e-09 1.2210559e-08 -392.95811 0 Loop time of 0.575892 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.951733781 -392.958106231 -392.958106231 Force two-norm initial, final = 0.887539 3.68285e-11 Force max component initial, final = 0.853764 1.55771e-11 Final line search alpha, max atom move = 1 1.55771e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4498 | 0.4498 | 0.4498 | 0.0 | 78.11 Neigh | 0.041281 | 0.041281 | 0.041281 | 0.0 | 7.17 Comm | 0.021176 | 0.021176 | 0.021176 | 0.0 | 3.68 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.14 Other | | 0.0627 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66853 -393.03551 -393.03551 -209.25763 -71.655268 62.256783 -618.3744 -393.03551 0 66900 -393.04038 -393.04038 -1.3003758 -4.5537257 -5.0366049 5.6892032 -393.04038 0 67000 -393.04058 -393.04058 -1.9411564 1.0584024 -1.3127449 -5.5691267 -393.04058 0 67100 -393.04058 -393.04058 -0.57345537 -1.8322907 -0.19692383 0.3088484 -393.04058 0 67200 -393.04058 -393.04058 0.010287551 -0.0268086 0.0011825301 0.056488723 -393.04058 0 67300 -393.04058 -393.04058 0.0018098273 0.0013376708 0.0035563097 0.00053550152 -393.04058 0 67400 -393.04058 -393.04058 0.00027109659 -0.00020114076 0.00022578642 0.00078864412 -393.04058 0 67499 -393.04058 -393.04058 -0.00054493304 -0.00054108277 -0.0026586712 0.0015649549 -393.04058 0 Loop time of 0.610629 on 1 procs for 646 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 = -393.035512831 -393.040579476 -393.040579476 Force two-norm initial, final = 0.781991 3.88801e-06 Force max component initial, final = 0.744126 3.19796e-06 Final line search alpha, max atom move = 1 3.19796e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49275 | 0.49275 | 0.49275 | 0.0 | 80.70 Neigh | 0.040607 | 0.040607 | 0.040607 | 0.0 | 6.65 Comm | 0.019133 | 0.019133 | 0.019133 | 0.0 | 3.13 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.11 Other | | 0.05732 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67499 -393.10747 -393.10747 -149.91784 -78.937066 110.20544 -481.0219 -393.10747 0 67500 -393.10762 -393.10762 142.74677 148.94093 227.91118 51.388211 -393.10762 0 67600 -393.11068 -393.11068 8.1239514 33.601061 -11.402099 2.1728917 -393.11068 0 67700 -393.1107 -393.1107 -0.29329493 -0.036456921 -0.063950624 -0.77947725 -393.1107 0 67800 -393.1107 -393.1107 -0.58152193 -0.50576835 -0.70932735 -0.52947008 -393.1107 0 67900 -393.1107 -393.1107 0.075643653 0.10370794 0.069455887 0.053767129 -393.1107 0 68000 -393.1107 -393.1107 0.027342401 0.051395319 0.0280695 0.0025623844 -393.1107 0 68045 -393.1107 -393.1107 -0.0067619972 0.01123421 0.00076310244 -0.032283304 -393.1107 0 Loop time of 0.758978 on 1 procs for 546 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 = -393.107472949 -393.110699769 -393.110699769 Force two-norm initial, final = 0.625734 4.56612e-05 Force max component initial, final = 0.578662 3.8845e-05 Final line search alpha, max atom move = 1 3.8845e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57565 | 0.57565 | 0.57565 | 0.0 | 75.85 Neigh | 0.046755 | 0.046755 | 0.046755 | 0.0 | 6.16 Comm | 0.046854 | 0.046854 | 0.046854 | 0.0 | 6.17 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.07 Other | | 0.08904 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68045 -393.16005 -393.16005 -83.611904 -92.590987 165.62282 -323.86755 -393.16005 0 68100 -393.16154 -393.16154 -7.4385845 -3.8978276 -15.787441 -2.6304847 -393.16154 0 68200 -393.16161 -393.16161 -7.8821373 -6.9376437 -12.099066 -4.6097018 -393.16161 0 68300 -393.16162 -393.16162 0.085030185 -0.12369322 0.14997887 0.2288049 -393.16162 0 68400 -393.16162 -393.16162 -0.13167762 -0.13391935 -0.12704292 -0.1340706 -393.16162 0 68500 -393.16162 -393.16162 -0.0053662408 -0.010482338 0.0049524643 -0.010568849 -393.16162 0 68600 -393.16162 -393.16162 0.00012860862 0.00041154917 0.00030438402 -0.00033010732 -393.16162 0 68700 -393.16162 -393.16162 9.2525131e-07 1.1831753e-06 1.1913603e-06 4.0121826e-07 -393.16162 0 68800 -393.16162 -393.16162 1.5441824e-08 1.6948171e-08 1.3807465e-08 1.5569837e-08 -393.16162 0 68813 -393.16162 -393.16162 5.2167122e-09 2.1482171e-08 -1.0644256e-09 -4.767609e-09 -393.16162 0 Loop time of 0.487653 on 1 procs for 768 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 = -393.160045436 -393.161617793 -393.161617793 Force two-norm initial, final = 0.467665 3.20215e-11 Force max component initial, final = 0.38953 2.58363e-11 Final line search alpha, max atom move = 1 2.58363e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39561 | 0.39561 | 0.39561 | 0.0 | 81.13 Neigh | 0.023114 | 0.023114 | 0.023114 | 0.0 | 4.74 Comm | 0.016935 | 0.016935 | 0.016935 | 0.0 | 3.47 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.04 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.13 Other | | 0.05119 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13189 ave 13189 max 13189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13189 Ave neighs/atom = 113.698 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68813 -393.18972 -393.18972 -41.271234 -135.50865 197.14844 -185.45349 -393.18972 0 68900 -393.19027 -393.19027 -2.589186 -1.8809436 -2.2831156 -3.6034986 -393.19027 0 69000 -393.19028 -393.19028 -0.059694437 0.20125507 -0.046481461 -0.33385692 -393.19028 0 69100 -393.19028 -393.19028 0.010184374 0.12799774 -0.13552847 0.038083853 -393.19028 0 69200 -393.19028 -393.19028 0.050013054 0.2449866 0.087216085 -0.18216353 -393.19028 0 69300 -393.19028 -393.19028 0.0016609677 0.004995839 0.0082688219 -0.0082817578 -393.19028 0 69400 -393.19028 -393.19028 5.0310782e-05 4.2198066e-05 -2.433728e-05 0.00013307156 -393.19028 0 69493 -393.19028 -393.19028 -2.9833464e-06 -1.3197256e-05 6.1290772e-06 -1.881861e-06 -393.19028 0 Loop time of 0.713741 on 1 procs for 680 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 = -393.189717365 -393.190276561 -393.190276561 Force two-norm initial, final = 0.370604 3.7423e-08 Force max component initial, final = 0.237094 1.58732e-08 Final line search alpha, max atom move = 1 1.58732e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63371 | 0.63371 | 0.63371 | 0.0 | 88.79 Neigh | 0.0090413 | 0.0090413 | 0.0090413 | 0.0 | 1.27 Comm | 0.013906 | 0.013906 | 0.013906 | 0.0 | 1.95 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.08 Other | | 0.05643 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13204 ave 13204 max 13204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13204 Ave neighs/atom = 113.828 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69493 -393.19792 -393.19792 -12.870464 -186.78381 203.08627 -54.913845 -393.19792 0 69500 -393.19803 -393.19803 6.7680174 0.18348571 -0.042073519 20.16264 -393.19803 0 69600 -393.19805 -393.19805 -0.32839475 -0.67056401 0.12394344 -0.43856368 -393.19805 0 69700 -393.19805 -393.19805 -0.44764751 -1.0254077 -0.34371265 0.026177836 -393.19805 0 69800 -393.19805 -393.19805 -0.17708713 -0.088529698 -0.181894 -0.26083769 -393.19805 0 69900 -393.19805 -393.19805 -0.245932 -0.35384363 -0.10657199 -0.27738039 -393.19805 0 70000 -393.19805 -393.19805 0.00047639877 -0.0070101102 0.0057878063 0.0026515002 -393.19805 0 70085 -393.19805 -393.19805 0.0090655146 0.019478797 0.0021957768 0.0055219695 -393.19805 0 Loop time of 0.610524 on 1 procs for 592 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 = -393.197918418 -393.198048766 -393.198048766 Force two-norm initial, final = 0.339128 2.60481e-05 Force max component initial, final = 0.244222 2.34304e-05 Final line search alpha, max atom move = 1 2.34304e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5136 | 0.5136 | 0.5136 | 0.0 | 84.12 Neigh | 0.0072551 | 0.0072551 | 0.0072551 | 0.0 | 1.19 Comm | 0.013693 | 0.013693 | 0.013693 | 0.0 | 2.24 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.09 Other | | 0.07531 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13205 ave 13205 max 13205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13205 Ave neighs/atom = 113.836 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70085 -393.18914 -393.18914 15.988138 2.8518273 -20.08384 65.196428 -393.18914 0 70100 -393.18918 -393.18918 6.6293753 -3.3783096 9.02327 14.243166 -393.18918 0 70200 -393.18919 -393.18919 -0.10551059 -0.18021109 -0.075268384 -0.061052298 -393.18919 0 70300 -393.18919 -393.18919 0.0060729279 -0.014873903 0.011054411 0.022038275 -393.18919 0 70400 -393.18919 -393.18919 0.0013231941 -0.00080774397 0.0014637634 0.003313563 -393.18919 0 70500 -393.18919 -393.18919 0.00014849142 0.00015031021 0.00036605456 -7.0890502e-05 -393.18919 0 70600 -393.18919 -393.18919 1.3332723e-06 1.5226103e-06 4.8463574e-07 1.9925708e-06 -393.18919 0 70695 -393.18919 -393.18919 -2.3319227e-08 -9.2203276e-09 -4.415568e-08 -1.6581674e-08 -393.18919 0 Loop time of 0.355414 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 = -393.189136482 -393.18919243 -393.18919243 Force two-norm initial, final = 0.0851794 6.59778e-11 Force max component initial, final = 0.0784007 5.31018e-11 Final line search alpha, max atom move = 1 5.31018e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3017 | 0.3017 | 0.3017 | 0.0 | 84.89 Neigh | 0.0035572 | 0.0035572 | 0.0035572 | 0.0 | 1.00 Comm | 0.0117 | 0.0117 | 0.0117 | 0.0 | 3.29 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.14 Other | | 0.03787 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70695 -393.17769 -393.17769 20.875787 -227.42968 207.82274 82.234294 -393.17769 0 70700 -393.17783 -393.17783 36.186328 -27.884729 134.10092 2.3427925 -393.17783 0 70800 -393.17787 -393.17787 0.12793609 2.0779906 -3.3753642 1.6811819 -393.17787 0 70900 -393.17788 -393.17788 0.83683015 0.55349471 1.5771555 0.37984027 -393.17788 0 71000 -393.17788 -393.17788 -0.094686288 -0.50168734 -0.21661776 0.43424625 -393.17788 0 71100 -393.17788 -393.17788 0.03592031 0.016402645 0.12257566 -0.031217372 -393.17788 0 71200 -393.17788 -393.17788 0.00054221966 0.00061641919 0.00050172407 0.00050851572 -393.17788 0 71300 -393.17788 -393.17788 1.1539005e-05 4.6947729e-05 5.5345419e-05 -6.7676133e-05 -393.17788 0 71362 -393.17788 -393.17788 6.9311766e-08 -1.6328472e-08 8.6093308e-09 2.1565444e-07 -393.17788 0 Loop time of 0.875051 on 1 procs for 667 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.177694681 -393.177876016 -393.177876016 Force two-norm initial, final = 0.384674 3.47101e-10 Force max component initial, final = 0.273497 2.59323e-10 Final line search alpha, max atom move = 1 2.59323e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72481 | 0.72481 | 0.72481 | 0.0 | 82.83 Neigh | 0.021769 | 0.021769 | 0.021769 | 0.0 | 2.49 Comm | 0.024163 | 0.024163 | 0.024163 | 0.0 | 2.76 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.07 Other | | 0.1035 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71362 -393.15306 -393.15306 29.907874 -264.08018 198.28911 155.51469 -393.15306 0 71400 -393.15345 -393.15345 -0.36699836 0.49284607 -0.042021868 -1.5518193 -393.15345 0 71500 -393.15347 -393.15347 0.33905472 1.2041003 -0.190898 0.0039618672 -393.15347 0 71600 -393.15347 -393.15347 0.05332689 0.058457634 0.040203115 0.06131992 -393.15347 0 71700 -393.15347 -393.15347 0.0012984856 0.035842725 -0.0065694877 -0.02537778 -393.15347 0 71800 -393.15347 -393.15347 -0.0042854707 -0.0054892732 -0.0026471555 -0.0047199833 -393.15347 0 71900 -393.15347 -393.15347 -4.5656978e-08 -1.2733463e-06 9.4511782e-08 1.0418636e-06 -393.15347 0 72000 -393.15347 -393.15347 1.7441058e-08 3.2899401e-07 1.7377718e-07 -4.5044801e-07 -393.15347 0 72064 -393.15347 -393.15347 -1.1427907e-08 -1.1229348e-08 -1.081342e-08 -1.2240953e-08 -393.15347 0 Loop time of 0.525125 on 1 procs for 702 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 = -393.153055244 -393.153469308 -393.153469308 Force two-norm initial, final = 0.442642 2.8841e-11 Force max component initial, final = 0.317579 1.47191e-11 Final line search alpha, max atom move = 1 1.47191e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44248 | 0.44248 | 0.44248 | 0.0 | 84.26 Neigh | 0.0061431 | 0.0061431 | 0.0061431 | 0.0 | 1.17 Comm | 0.018993 | 0.018993 | 0.018993 | 0.0 | 3.62 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.14 Other | | 0.05666 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72064 -393.1205 -393.1205 58.323771 -217.07384 186.10065 205.94451 -393.1205 0 72100 -393.1211 -393.1211 -3.1637986 -5.635596 18.260626 -22.116425 -393.1211 0 72200 -393.12113 -393.12113 -0.53341746 -0.72656707 0.049467264 -0.92315256 -393.12113 0 72300 -393.12113 -393.12113 -0.45658316 -0.058824475 -0.63730788 -0.67361712 -393.12113 0 72400 -393.12113 -393.12113 -0.023175453 0.013614257 -0.048557568 -0.034583049 -393.12113 0 72500 -393.12113 -393.12113 -0.19279123 -0.14767325 -0.36881247 -0.061887971 -393.12113 0 72600 -393.12113 -393.12113 0.018947254 0.027286799 0.013958813 0.015596151 -393.12113 0 72700 -393.12113 -393.12113 -0.00035933458 0.00033371434 -0.00017145651 -0.0012402616 -393.12113 0 72710 -393.12113 -393.12113 0.0019629712 -0.0020215369 0.0029422921 0.0049681583 -393.12113 0 Loop time of 0.493063 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.120496652 -393.121125664 -393.121125664 Force two-norm initial, final = 0.430685 7.53244e-06 Force max component initial, final = 0.261059 5.97421e-06 Final line search alpha, max atom move = 1 5.97421e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40697 | 0.40697 | 0.40697 | 0.0 | 82.54 Neigh | 0.012145 | 0.012145 | 0.012145 | 0.0 | 2.46 Comm | 0.016883 | 0.016883 | 0.016883 | 0.0 | 3.42 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.15 Other | | 0.05621 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13181 ave 13181 max 13181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13181 Ave neighs/atom = 113.629 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72710 -393.0865 -393.0865 86.415949 -127.74491 166.40815 220.5846 -393.0865 0 72800 -393.0872 -393.0872 2.6673339 1.4602604 4.1998639 2.3418774 -393.0872 0 72900 -393.0872 -393.0872 -0.0058326072 0.048676207 -0.043774212 -0.022399816 -393.0872 0 73000 -393.0872 -393.0872 -0.03624305 -0.021154515 -0.059444201 -0.028130433 -393.0872 0 73100 -393.0872 -393.0872 -0.0001604966 -5.4254482e-05 -0.00016457007 -0.00026266526 -393.0872 0 73117 -393.0872 -393.0872 0.00043873863 0.00038834299 0.00066350206 0.00026437085 -393.0872 0 Loop time of 0.436835 on 1 procs for 407 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.086496717 -393.087198864 -393.087198864 Force two-norm initial, final = 0.375964 9.80789e-07 Force max component initial, final = 0.265299 7.9797e-07 Final line search alpha, max atom move = 1 7.9797e-07 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3291 | 0.3291 | 0.3291 | 0.0 | 75.34 Neigh | 0.011975 | 0.011975 | 0.011975 | 0.0 | 2.74 Comm | 0.010049 | 0.010049 | 0.010049 | 0.0 | 2.30 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.012626 | 0.012626 | 0.012626 | 0.0 | 2.89 Other | | 0.07301 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12945 ave 12945 max 12945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12945 Ave neighs/atom = 111.595 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73117 -393.0563 -393.0563 91.072263 -59.063309 136.95924 195.32086 -393.0563 0 73200 -393.05688 -393.05688 0.43752221 4.3087096 -1.0597038 -1.9364392 -393.05688 0 73300 -393.05688 -393.05688 -0.13014245 0.032769586 -0.34515737 -0.078039557 -393.05688 0 73400 -393.05688 -393.05688 -0.013945575 -0.017618761 0.0014070851 -0.025625049 -393.05688 0 73500 -393.05688 -393.05688 -5.0414543e-07 -1.1455009e-06 7.0203219e-07 -1.0689676e-06 -393.05688 0 73600 -393.05688 -393.05688 1.36007e-08 -1.8892455e-08 1.1570672e-07 -5.6012167e-08 -393.05688 0 73677 -393.05688 -393.05688 -1.408055e-08 -1.6406335e-08 -4.1802632e-08 1.5967316e-08 -393.05688 0 Loop time of 0.598489 on 1 procs for 560 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 = -393.056301804 -393.056882961 -393.056882961 Force two-norm initial, final = 0.306203 5.92917e-11 Force max component initial, final = 0.234939 5.02832e-11 Final line search alpha, max atom move = 1 5.02832e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51125 | 0.51125 | 0.51125 | 0.0 | 85.42 Neigh | 0.0087676 | 0.0087676 | 0.0087676 | 0.0 | 1.46 Comm | 0.011962 | 0.011962 | 0.011962 | 0.0 | 2.00 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.08 Other | | 0.06591 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12935 Ave neighs/atom = 111.509 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73677 -393.03282 -393.03282 72.314563 -32.181864 100.70815 148.4174 -393.03282 0 73700 -393.03315 -393.03315 -1.7528948 -2.3773562 -1.5071351 -1.374193 -393.03315 0 73800 -393.03317 -393.03317 0.42166991 0.59975031 1.7995925 -1.1343331 -393.03317 0 73900 -393.03317 -393.03317 0.14560504 0.29814265 0.1252508 0.013421668 -393.03317 0 74000 -393.03317 -393.03317 0.017334884 0.044882872 -0.020245675 0.027367454 -393.03317 0 74100 -393.03317 -393.03317 -0.0021603384 -0.000310659 -0.0024204566 -0.0037498995 -393.03317 0 74200 -393.03317 -393.03317 2.6153225e-06 2.4097825e-06 2.3956635e-06 3.0405214e-06 -393.03317 0 74227 -393.03317 -393.03317 -1.8603329e-06 -4.2172674e-07 -1.337219e-06 -3.822053e-06 -393.03317 0 Loop time of 0.372116 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.032816002 -393.033173019 -393.033173019 Force two-norm initial, final = 0.228096 4.90482e-09 Force max component initial, final = 0.178543 4.59782e-09 Final line search alpha, max atom move = 1 4.59782e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30578 | 0.30578 | 0.30578 | 0.0 | 82.17 Neigh | 0.013402 | 0.013402 | 0.013402 | 0.0 | 3.60 Comm | 0.012805 | 0.012805 | 0.012805 | 0.0 | 3.44 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.13 Other | | 0.03955 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12931 ave 12931 max 12931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12931 Ave neighs/atom = 111.474 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74227 -393.01692 -393.01692 37.264349 -37.858959 60.670127 88.98188 -393.01692 0 74300 -393.01706 -393.01706 0.66151672 -4.96859 1.943844 5.0092962 -393.01706 0 74400 -393.01706 -393.01706 0.22233596 0.42644191 0.35308406 -0.1125181 -393.01706 0 74500 -393.01706 -393.01706 -0.031249507 -0.29785114 0.040357029 0.16374558 -393.01706 0 74600 -393.01706 -393.01706 -0.047025727 -0.44512145 0.1007022 0.20334207 -393.01706 0 74700 -393.01706 -393.01706 0.00048589248 0.0057882543 -0.0012111774 -0.0031193995 -393.01706 0 74800 -393.01706 -393.01706 1.8254244e-05 0.00012179986 -1.9523745e-05 -4.7513386e-05 -393.01706 0 74889 -393.01706 -393.01706 -8.6619156e-07 -8.2924593e-07 -1.1988402e-06 -5.704885e-07 -393.01706 0 Loop time of 0.421248 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.016922983 -393.017062185 -393.017062185 Force two-norm initial, final = 0.142839 2.3093e-09 Force max component initial, final = 0.107053 1.44233e-09 Final line search alpha, max atom move = 1 1.44233e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35377 | 0.35377 | 0.35377 | 0.0 | 83.98 Neigh | 0.0078328 | 0.0078328 | 0.0078328 | 0.0 | 1.86 Comm | 0.014059 | 0.014059 | 0.014059 | 0.0 | 3.34 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.14 Other | | 0.04488 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12943 ave 12943 max 12943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12943 Ave neighs/atom = 111.578 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74889 -393.00861 -393.00861 9.0246648 -26.813553 21.958005 31.929542 -393.00861 0 74900 -393.00863 -393.00863 -2.1636745 -10.059469 2.5641879 1.0042579 -393.00863 0 75000 -393.00863 -393.00863 -0.0055537918 0.028466111 -0.025318193 -0.019809293 -393.00863 0 75074 -393.00863 -393.00863 -0.0047961898 0.0017979808 0.016403545 -0.032590095 -393.00863 0 Loop time of 0.133319 on 1 procs for 185 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 = -393.008609712 -393.008631131 -393.008631131 Force two-norm initial, final = 0.0587303 4.51485e-05 Force max component initial, final = 0.038416 3.92102e-05 Final line search alpha, max atom move = 1 3.92102e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1106 | 0.1106 | 0.1106 | 0.0 | 82.96 Neigh | 0.0032728 | 0.0032728 | 0.0032728 | 0.0 | 2.45 Comm | 0.0045397 | 0.0045397 | 0.0045397 | 0.0 | 3.41 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.13 Other | | 0.01469 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75074 -393.0081 -393.0081 -7.5112981 10.825859 -14.530195 -18.829558 -393.0081 0 75100 -393.00811 -393.00811 -0.89982641 -2.6458881 -0.5670019 0.51341074 -393.00811 0 75200 -393.00811 -393.00811 0.65854776 1.1108189 0.76246002 0.10236439 -393.00811 0 75300 -393.00811 -393.00811 -0.007367423 0.15472907 -0.14054896 -0.036282377 -393.00811 0 75400 -393.00811 -393.00811 -0.0015804608 -0.0014466438 -0.0033869855 9.2246727e-05 -393.00811 0 75500 -393.00811 -393.00811 2.6543252e-07 -4.8295387e-07 -3.2447933e-07 1.6037308e-06 -393.00811 0 75600 -393.00811 -393.00811 2.2850827e-08 1.8292871e-08 2.709478e-08 2.3164829e-08 -393.00811 0 75644 -393.00811 -393.00811 -2.6993075e-09 -8.8875011e-09 1.2716612e-09 -4.820824e-10 -393.00811 0 Loop time of 0.338887 on 1 procs for 570 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 = -393.008102365 -393.008112108 -393.008112108 Force two-norm initial, final = 0.0331568 1.2778e-11 Force max component initial, final = 0.0226551 1.06928e-11 Final line search alpha, max atom move = 1 1.06928e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28932 | 0.28932 | 0.28932 | 0.0 | 85.37 Neigh | 0.0027068 | 0.0027068 | 0.0027068 | 0.0 | 0.80 Comm | 0.010806 | 0.010806 | 0.010806 | 0.0 | 3.19 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.15 Other | | 0.03544 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75644 -393.01555 -393.01555 -30.430676 31.429376 -51.536652 -71.18475 -393.01555 0 75700 -393.01565 -393.01565 0.15830813 0.1480476 -1.4427521 1.7696288 -393.01565 0 75800 -393.01565 -393.01565 -0.10955937 -0.42412064 0.085330797 0.010111729 -393.01565 0 75900 -393.01565 -393.01565 -0.08787745 -0.13509546 0.042959901 -0.1714968 -393.01565 0 76000 -393.01565 -393.01565 -8.8321916e-05 -0.002910668 -0.00232334 0.0049690422 -393.01565 0 76072 -393.01565 -393.01565 -4.7509469e-06 4.5007182e-05 1.9409989e-05 -7.8670011e-05 -393.01565 0 Loop time of 0.296511 on 1 procs for 428 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 = -393.015545782 -393.015647916 -393.015647916 Force two-norm initial, final = 0.116983 1.29548e-07 Force max component initial, final = 0.085646 9.46532e-08 Final line search alpha, max atom move = 1 9.46532e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24934 | 0.24934 | 0.24934 | 0.0 | 84.09 Neigh | 0.0068951 | 0.0068951 | 0.0068951 | 0.0 | 2.33 Comm | 0.0092914 | 0.0092914 | 0.0092914 | 0.0 | 3.13 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.13 Other | | 0.03053 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76072 -393.03121 -393.03121 -62.294227 26.817341 -89.448961 -124.25106 -393.03121 0 76100 -393.03149 -393.03149 0.16739131 -3.4561083 -9.4591779 13.41746 -393.03149 0 76200 -393.03151 -393.03151 -0.0094456618 -0.045829651 -0.0022800467 0.019772712 -393.03151 0 76300 -393.03151 -393.03151 0.064105664 0.093691198 0.047771687 0.050854107 -393.03151 0 76359 -393.03151 -393.03151 -0.0008149629 0.0043676595 -0.0014703181 -0.0053422301 -393.03151 0 Loop time of 0.199458 on 1 procs for 287 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.031207171 -393.03151019 -393.03151019 Force two-norm initial, final = 0.195149 1.59666e-05 Force max component initial, final = 0.149486 6.42725e-06 Final line search alpha, max atom move = 1 6.42725e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15036 | 0.15036 | 0.15036 | 0.0 | 75.38 Neigh | 0.02268 | 0.02268 | 0.02268 | 0.0 | 11.37 Comm | 0.0073502 | 0.0073502 | 0.0073502 | 0.0 | 3.69 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.04 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.11 Other | | 0.01877 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76359 -393.05476 -393.05476 -79.596695 46.370815 -123.82599 -161.33491 -393.05476 0 76400 -393.05525 -393.05525 -7.3514934 5.300909 -22.538827 -4.8165623 -393.05525 0 76500 -393.05528 -393.05528 -0.05712596 -1.056584 -0.65042196 1.5356281 -393.05528 0 76600 -393.05528 -393.05528 -0.19988856 -0.31116356 -0.10146056 -0.18704155 -393.05528 0 76700 -393.05528 -393.05528 -0.034358175 0.14407568 -0.16836926 -0.078780942 -393.05528 0 76800 -393.05528 -393.05528 -0.00084880036 -0.0071915933 0.0087160869 -0.0040708947 -393.05528 0 76900 -393.05528 -393.05528 -0.00034664079 -0.0004806009 -0.00021313436 -0.00034618711 -393.05528 0 77000 -393.05528 -393.05528 -6.0668047e-07 -5.2786643e-06 -2.69097e-06 6.1495929e-06 -393.05528 0 77100 -393.05528 -393.05528 -1.7422407e-08 -1.0238886e-08 -2.6302314e-08 -1.5726021e-08 -393.05528 0 77135 -393.05528 -393.05528 8.4288429e-10 2.5452369e-08 -4.950488e-08 2.6581164e-08 -393.05528 0 Loop time of 0.511529 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.054761143 -393.055282767 -393.055282767 Force two-norm initial, final = 0.261252 7.83749e-11 Force max component initial, final = 0.194083 5.95505e-11 Final line search alpha, max atom move = 1 5.95505e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41953 | 0.41953 | 0.41953 | 0.0 | 82.02 Neigh | 0.020473 | 0.020473 | 0.020473 | 0.0 | 4.00 Comm | 0.017281 | 0.017281 | 0.017281 | 0.0 | 3.38 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.12 Other | | 0.05346 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77135 -393.08389 -393.08389 -70.860282 108.84685 -151.57546 -169.85224 -393.08389 0 77200 -393.08449 -393.08449 3.6203116 0.0076460594 -0.4460647 11.299353 -393.08449 0 77300 -393.08451 -393.08451 -1.2391395 -1.0326278 -0.50784928 -2.1769415 -393.08451 0 77400 -393.08451 -393.08451 0.54067415 0.98739836 -0.015491084 0.65011516 -393.08451 0 77500 -393.08451 -393.08451 -0.19271873 0.20416947 -0.18707223 -0.59525343 -393.08451 0 77598 -393.08451 -393.08451 -0.0012809434 0.016014197 -0.021489447 0.0016324197 -393.08451 0 Loop time of 0.365192 on 1 procs for 463 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.083892707 -393.08451327 -393.08451327 Force two-norm initial, final = 0.313562 3.26186e-05 Force max component initial, final = 0.204304 2.58488e-05 Final line search alpha, max atom move = 1 2.58488e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2849 | 0.2849 | 0.2849 | 0.0 | 78.01 Neigh | 0.023124 | 0.023124 | 0.023124 | 0.0 | 6.33 Comm | 0.022827 | 0.022827 | 0.022827 | 0.0 | 6.25 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.13 Other | | 0.03379 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12991 ave 12991 max 12991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12991 Ave neighs/atom = 111.991 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77598 -393.1138 -393.1138 -38.617655 200.70627 -171.03893 -145.52031 -393.1138 0 77600 -393.11389 -393.11389 -23.149835 -31.424625 -32.588531 -5.4363496 -393.11389 0 77700 -393.11434 -393.11434 -0.97073189 -1.9488229 -1.5562035 0.59283079 -393.11434 0 77800 -393.11434 -393.11434 -0.096142862 0.3740312 0.20231719 -0.86477698 -393.11434 0 77900 -393.11434 -393.11434 0.093095134 -0.036801948 0.10005148 0.21603587 -393.11434 0 78000 -393.11434 -393.11434 0.201882 0.24133152 0.21089579 0.1534187 -393.11434 0 78072 -393.11434 -393.11434 -0.0020415069 -0.00078642045 -0.0039419927 -0.0013961075 -393.11434 0 Loop time of 0.438783 on 1 procs for 474 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 = -393.113800881 -393.114342151 -393.114342151 Force two-norm initial, final = 0.369257 6.05443e-06 Force max component initial, final = 0.241389 4.74174e-06 Final line search alpha, max atom move = 1 4.74174e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36466 | 0.36466 | 0.36466 | 0.0 | 83.11 Neigh | 0.023888 | 0.023888 | 0.023888 | 0.0 | 5.44 Comm | 0.0099387 | 0.0099387 | 0.0099387 | 0.0 | 2.27 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.09 Other | | 0.03983 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78072 -393.13815 -393.13815 -7.4990322 266.0079 -184.24657 -104.25842 -393.13815 0 78100 -393.13849 -393.13849 5.4116879 -5.4237292 7.7614555 13.897337 -393.13849 0 78200 -393.13851 -393.13851 11.059039 9.3374096 8.0515914 15.788115 -393.13851 0 78300 -393.13851 -393.13851 0.026898024 0.038958146 0.064960208 -0.023224283 -393.13851 0 78400 -393.13851 -393.13851 0.01979358 0.029688697 -0.011987366 0.041679409 -393.13851 0 78500 -393.13851 -393.13851 -0.00228975 -0.0015360811 -0.0028722942 -0.0024608748 -393.13851 0 78559 -393.13851 -393.13851 1.4275024e-06 3.5369576e-05 1.529925e-05 -4.6386319e-05 -393.13851 0 Loop time of 0.386918 on 1 procs for 487 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.138145297 -393.13851076 -393.13851076 Force two-norm initial, final = 0.412423 8.52569e-08 Force max component initial, final = 0.319907 5.57913e-08 Final line search alpha, max atom move = 1 5.57913e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31567 | 0.31567 | 0.31567 | 0.0 | 81.59 Neigh | 0.013309 | 0.013309 | 0.013309 | 0.0 | 3.44 Comm | 0.011439 | 0.011439 | 0.011439 | 0.0 | 2.96 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.12 Other | | 0.04596 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78559 -393.15158 -393.15158 -8.2482319 239.07748 -197.39036 -66.431822 -393.15158 0 78600 -393.15177 -393.15177 -2.0904271 -5.4222789 -1.5873376 0.73833527 -393.15177 0 78700 -393.15177 -393.15177 -0.93755642 0.13693874 -1.6853204 -1.2642876 -393.15177 0 78800 -393.15177 -393.15177 -1.0831635 -2.2373982 -0.9886319 -0.023460539 -393.15177 0 78900 -393.15177 -393.15177 -0.4477956 -0.0035173017 -0.74237011 -0.59749939 -393.15177 0 79000 -393.15177 -393.15177 -0.0092788239 0.014451488 -0.0052085368 -0.037079423 -393.15177 0 79100 -393.15177 -393.15177 -0.00083424353 -0.0019949794 0.001407862 -0.0019156132 -393.15177 0 79200 -393.15177 -393.15177 -6.7566124e-06 -8.5579831e-05 4.9456423e-05 1.5853571e-05 -393.15177 0 79265 -393.15177 -393.15177 -4.8449662e-05 -3.3855894e-05 -5.8106057e-05 -5.3387034e-05 -393.15177 0 Loop time of 0.439192 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.151583659 -393.1517733 -393.1517733 Force two-norm initial, final = 0.382687 1.04604e-07 Force max component initial, final = 0.287514 6.98978e-08 Final line search alpha, max atom move = 1 6.98978e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37325 | 0.37325 | 0.37325 | 0.0 | 84.99 Neigh | 0.0056927 | 0.0056927 | 0.0056927 | 0.0 | 1.30 Comm | 0.014109 | 0.014109 | 0.014109 | 0.0 | 3.21 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.13 Other | | 0.04542 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79265 -393.15015 -393.15015 -12.005988 180.72804 -210.93429 -5.8117104 -393.15015 0 79300 -393.15022 -393.15022 0.06596905 0.29720136 0.45959324 -0.55888746 -393.15022 0 79400 -393.15023 -393.15023 -0.21575632 -0.3015703 -0.76594502 0.42024635 -393.15023 0 79500 -393.15023 -393.15023 0.065915509 -0.044817413 -0.26814553 0.51070947 -393.15023 0 79600 -393.15023 -393.15023 -0.20278936 -0.31532794 -0.29263917 -0.00040096957 -393.15023 0 79700 -393.15023 -393.15023 -0.029437779 -0.018080462 -0.043557589 -0.026675287 -393.15023 0 79800 -393.15023 -393.15023 7.8045018e-05 -0.00072732076 0.00023885771 0.0007225981 -393.15023 0 79809 -393.15023 -393.15023 -6.4772614e-05 0.00015752006 -0.00013707965 -0.00021475826 -393.15023 0 Loop time of 0.458685 on 1 procs for 544 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 = -393.150146055 -393.150225292 -393.150225292 Force two-norm initial, final = 0.334282 4.57499e-07 Force max component initial, final = 0.253664 2.58259e-07 Final line search alpha, max atom move = 1 2.58259e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39637 | 0.39637 | 0.39637 | 0.0 | 86.41 Neigh | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.27 Comm | 0.026039 | 0.026039 | 0.026039 | 0.0 | 5.68 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.10 Other | | 0.03449 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79809 -393.12963 -393.12963 16.119937 145.89818 -203.88487 106.3465 -393.12963 0 79900 -393.12993 -393.12993 0.89299324 1.341226 1.4820572 -0.14430349 -393.12993 0 80000 -393.12994 -393.12994 -2.1041406 -1.7241906 -1.7291997 -2.8590315 -393.12994 0 80100 -393.12994 -393.12994 -0.0046161349 0.0165475 0.0065682995 -0.036964204 -393.12994 0 80200 -393.12994 -393.12994 1.8266169e-05 1.1987004e-05 3.2699442e-05 1.0112062e-05 -393.12994 0 80291 -393.12994 -393.12994 5.3531743e-08 -1.5342182e-06 7.2126914e-07 9.7354429e-07 -393.12994 0 Loop time of 0.315521 on 1 procs for 482 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.129627305 -393.129936071 -393.129936071 Force two-norm initial, final = 0.331679 2.43048e-09 Force max component initial, final = 0.245183 1.84466e-09 Final line search alpha, max atom move = 1 1.84466e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26377 | 0.26377 | 0.26377 | 0.0 | 83.60 Neigh | 0.0082583 | 0.0082583 | 0.0082583 | 0.0 | 2.62 Comm | 0.010387 | 0.010387 | 0.010387 | 0.0 | 3.29 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.14 Other | | 0.0326 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80291 -393.0878 -393.0878 59.998053 105.4477 -180.01593 254.56239 -393.0878 0 80300 -393.08871 -393.08871 -81.189668 -38.48467 -220.55593 15.471602 -393.08871 0 80400 -393.08897 -393.08897 12.71001 10.161332 6.8806612 21.088037 -393.08897 0 80500 -393.08898 -393.08898 -0.26405416 -0.67642768 -0.69198994 0.57625515 -393.08898 0 80600 -393.08898 -393.08898 -0.14053211 0.14812358 -0.23474739 -0.33497253 -393.08898 0 80700 -393.08898 -393.08898 -0.009104641 0.35275192 -0.79466527 0.41459943 -393.08898 0 80800 -393.08898 -393.08898 0.013185787 -0.10540491 0.11553504 0.02942723 -393.08898 0 80900 -393.08898 -393.08898 0.010283896 0.021496776 0.0075905837 0.0017643283 -393.08898 0 81000 -393.08898 -393.08898 -0.010981364 -0.0012037853 -0.020166551 -0.011573756 -393.08898 0 81100 -393.08898 -393.08898 5.45206e-07 1.1595742e-07 8.2296677e-06 -6.7100071e-06 -393.08898 0 81200 -393.08898 -393.08898 3.7149434e-09 4.0469953e-09 7.7154329e-09 -6.1759814e-10 -393.08898 0 81292 -393.08898 -393.08898 -1.273573e-09 -3.7214788e-09 2.8319544e-09 -2.9311946e-09 -393.08898 0 Loop time of 0.80452 on 1 procs for 1001 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 = -393.087803292 -393.088979588 -393.088979588 Force two-norm initial, final = 0.410699 7.19287e-12 Force max component initial, final = 0.306134 4.47544e-12 Final line search alpha, max atom move = 1 4.47544e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67111 | 0.67111 | 0.67111 | 0.0 | 83.42 Neigh | 0.014068 | 0.014068 | 0.014068 | 0.0 | 1.75 Comm | 0.034038 | 0.034038 | 0.034038 | 0.0 | 4.23 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.11 Other | | 0.08419 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81292 -393.02623 -393.02623 123.38602 78.541957 -135.29914 426.91526 -393.02623 0 81300 -393.02826 -393.02826 -120.43651 -95.303589 -192.91806 -73.08788 -393.02826 0 81400 -393.02901 -393.02901 5.4069494 3.1002987 5.6214726 7.4990769 -393.02901 0 81500 -393.02901 -393.02901 -0.048389703 -0.0089109954 -0.23790972 0.10165161 -393.02901 0 81600 -393.02901 -393.02901 -0.59981824 -0.31603357 -0.89139251 -0.59202864 -393.02901 0 81700 -393.02901 -393.02901 -0.23673161 -0.061192889 0.026955068 -0.67595701 -393.02901 0 81800 -393.02901 -393.02901 0.017895578 0.047645314 -0.01413907 0.02018049 -393.02901 0 81886 -393.02901 -393.02901 0.027759751 0.033928197 0.035210642 0.014140412 -393.02901 0 Loop time of 0.509725 on 1 procs for 594 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026234708 -393.029014284 -393.029014284 Force two-norm initial, final = 0.572447 6.36019e-05 Force max component initial, final = 0.513452 4.23641e-05 Final line search alpha, max atom move = 1 4.23641e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41661 | 0.41661 | 0.41661 | 0.0 | 81.73 Neigh | 0.02199 | 0.02199 | 0.02199 | 0.0 | 4.31 Comm | 0.014033 | 0.014033 | 0.014033 | 0.0 | 2.75 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.10 Other | | 0.05647 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81886 -392.95095 -392.95095 191.60627 67.352853 -78.668377 586.13434 -392.95095 0 81900 -392.95488 -392.95488 -56.305396 17.261125 -93.27912 -92.898193 -392.95488 0 82000 -392.95564 -392.95564 1.2717521 0.95508368 -6.9658098 9.8259825 -392.95564 0 82100 -392.95565 -392.95565 -1.0297804 -0.12266486 -1.9805711 -0.98610531 -392.95565 0 82200 -392.95565 -392.95565 1.1179248 2.2731616 0.34965298 0.73095992 -392.95565 0 82300 -392.95565 -392.95565 -0.16299231 -0.14804523 -0.19991027 -0.14102144 -392.95565 0 82400 -392.95565 -392.95565 -0.0009977292 -0.0012125412 0.0017457945 -0.0035264409 -392.95565 0 82500 -392.95565 -392.95565 -0.00020318473 1.1784959e-05 -0.0012304299 0.00060909078 -392.95565 0 82600 -392.95565 -392.95565 -1.2291488e-05 -1.2686419e-05 -1.1638616e-05 -1.2549429e-05 -392.95565 0 82700 -392.95565 -392.95565 -5.2559976e-08 2.7097183e-08 -1.0657736e-07 -7.8199745e-08 -392.95565 0 82769 -392.95565 -392.95565 5.794104e-10 1.1755017e-09 -2.0256343e-10 7.6529297e-10 -392.95565 0 Loop time of 0.758669 on 1 procs for 883 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 = -392.950947602 -392.955654826 -392.955654826 Force two-norm initial, final = 0.749082 4.7948e-12 Force max component initial, final = 0.705078 1.41461e-12 Final line search alpha, max atom move = 1 1.41461e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59377 | 0.59377 | 0.59377 | 0.0 | 78.27 Neigh | 0.030628 | 0.030628 | 0.030628 | 0.0 | 4.04 Comm | 0.035506 | 0.035506 | 0.035506 | 0.0 | 4.68 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.10 Other | | 0.09784 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82769 -392.86981 -392.86981 236.20501 50.250637 -33.130793 691.49518 -392.86981 0 82800 -392.87553 -392.87553 1.2489878 44.324782 -15.129984 -25.447834 -392.87553 0 82900 -392.87594 -392.87594 0.13520172 -0.27547118 1.3055228 -0.6244465 -392.87594 0 83000 -392.87594 -392.87594 1.2432263 -0.66800631 2.8630453 1.53464 -392.87594 0 83100 -392.87594 -392.87594 -0.56846274 -0.6916088 -0.26151038 -0.75226905 -392.87594 0 83200 -392.87594 -392.87594 -0.21117618 -0.35335441 0.043283229 -0.32345736 -392.87594 0 83300 -392.87594 -392.87594 -0.0017514812 9.1959974e-06 -0.0020185446 -0.0032450949 -392.87594 0 83400 -392.87594 -392.87594 0.0001610653 3.7122126e-05 0.00015330436 0.00029276943 -392.87594 0 83500 -392.87594 -392.87594 1.3850826e-06 4.6810101e-06 4.675358e-06 -5.2011203e-06 -392.87594 0 83600 -392.87594 -392.87594 -3.2151992e-10 2.7638059e-09 1.197531e-09 -4.9258967e-09 -392.87594 0 83644 -392.87594 -392.87594 1.5798185e-09 1.8558983e-09 9.9499244e-10 1.8885648e-09 -392.87594 0 Loop time of 1.23282 on 1 procs for 875 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 = -392.869809996 -392.875939659 -392.875939659 Force two-norm initial, final = 0.872183 3.98249e-12 Force max component initial, final = 0.832069 2.27204e-12 Final line search alpha, max atom move = 1 2.27204e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 81.94 Neigh | 0.066219 | 0.066219 | 0.066219 | 0.0 | 5.37 Comm | 0.050588 | 0.050588 | 0.050588 | 0.0 | 4.10 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.07 Other | | 0.1048 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83644 -392.78908 -392.78908 245.53262 18.074537 -12.931383 731.45471 -392.78908 0 83700 -392.79549 -392.79549 -75.727687 -48.9713 -68.739806 -109.47196 -392.79549 0 83800 -392.79564 -392.79564 -1.0249408 -2.2580346 -0.25249943 -0.56428847 -392.79564 0 83900 -392.79564 -392.79564 -1.515833 -0.9952932 -0.94646481 -2.6057411 -392.79564 0 84000 -392.79564 -392.79564 0.0052588728 -0.018949035 -0.14718588 0.18191154 -392.79564 0 84100 -392.79564 -392.79564 0.001064209 0.00088827431 0.0015274548 0.00077689782 -392.79564 0 84200 -392.79564 -392.79564 -7.7040345e-05 -0.00021460488 0.00010212564 -0.0001186418 -392.79564 0 84300 -392.79564 -392.79564 1.0100719e-07 2.0934654e-06 -1.2526809e-05 1.0736365e-05 -392.79564 0 84340 -392.79564 -392.79564 1.0664514e-07 1.2919047e-07 1.8961622e-07 1.1287345e-09 -392.79564 0 Loop time of 0.531876 on 1 procs for 696 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.789076721 -392.795638613 -392.795638613 Force two-norm initial, final = 0.918405 4.82838e-10 Force max component initial, final = 0.880482 2.28344e-10 Final line search alpha, max atom move = 1 2.28344e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42317 | 0.42317 | 0.42317 | 0.0 | 79.56 Neigh | 0.038667 | 0.038667 | 0.038667 | 0.0 | 7.27 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 3.35 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.11 Other | | 0.05147 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84340 -392.71224 -392.71224 233.89673 -20.687215 -0.65457847 723.032 -392.71224 0 84400 -392.71833 -392.71833 7.9967571 10.517204 0.5642045 12.908862 -392.71833 0 84500 -392.71849 -392.71849 -0.75470624 1.0198155 -0.253471 -3.0304632 -392.71849 0 84600 -392.71849 -392.71849 -0.033649924 -0.013944796 -0.14437852 0.057373547 -392.71849 0 84700 -392.7185 -392.7185 -0.1916653 -0.22773585 -0.15357374 -0.1936863 -392.7185 0 84800 -392.7185 -392.7185 -0.032883959 -0.024200685 -0.1308908 0.056439603 -392.7185 0 84900 -392.7185 -392.7185 0.0041160911 0.004095354 0.004847992 0.0034049273 -392.7185 0 84913 -392.7185 -392.7185 -0.0014223852 -0.0013352451 -0.00052266531 -0.0024092452 -392.7185 0 Loop time of 0.562137 on 1 procs for 573 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.712242764 -392.718495209 -392.718495209 Force two-norm initial, final = 0.906818 5.03306e-06 Force max component initial, final = 0.870691 2.90077e-06 Final line search alpha, max atom move = 1 2.90077e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4319 | 0.4319 | 0.4319 | 0.0 | 76.83 Neigh | 0.059606 | 0.059606 | 0.059606 | 0.0 | 10.60 Comm | 0.013912 | 0.013912 | 0.013912 | 0.0 | 2.47 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.05604 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84913 -392.64147 -392.64147 216.86307 -47.524744 13.391023 684.72294 -392.64147 0 85000 -392.64694 -392.64694 -1.8916674 -1.3110761 -1.9736847 -2.3902414 -392.64694 0 85100 -392.647 -392.647 -4.3852689 -3.9395835 -4.2254883 -4.9907349 -392.647 0 85200 -392.647 -392.647 -0.36925607 -0.42525684 -0.46012821 -0.22238314 -392.647 0 85300 -392.647 -392.647 0.27837708 0.30549334 0.31983426 0.20980362 -392.647 0 85400 -392.647 -392.647 0.0097613392 0.0048088128 0.0016360716 0.022839133 -392.647 0 85500 -392.647 -392.647 0.01599751 0.010519631 0.051638034 -0.014165135 -392.647 0 85600 -392.647 -392.647 -7.0137541e-05 -0.0015447027 -0.00068830925 0.0020225993 -392.647 0 85700 -392.647 -392.647 -8.4973156e-07 9.5055575e-07 1.5339021e-07 -3.6531406e-06 -392.647 0 85713 -392.647 -392.647 1.8098971e-05 1.6170192e-05 1.532853e-05 2.2798192e-05 -392.647 0 Loop time of 0.583717 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.641468162 -392.646996893 -392.646996893 Force two-norm initial, final = 0.859728 3.92851e-08 Force max component initial, final = 0.824887 2.7461e-08 Final line search alpha, max atom move = 1 2.7461e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45919 | 0.45919 | 0.45919 | 0.0 | 78.67 Neigh | 0.04323 | 0.04323 | 0.04323 | 0.0 | 7.41 Comm | 0.020648 | 0.020648 | 0.020648 | 0.0 | 3.54 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.14 Other | | 0.05965 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85713 -392.57834 -392.57834 199.5335 -54.814997 28.526383 624.88911 -392.57834 0 85800 -392.58285 -392.58285 8.3545796 -44.33657 -5.5018598 74.902169 -392.58285 0 85900 -392.58289 -392.58289 1.7781558 2.0559909 2.3371913 0.9412853 -392.58289 0 86000 -392.58289 -392.58289 -1.7354123 -1.1668086 -1.8975061 -2.1419222 -392.58289 0 86100 -392.5829 -392.5829 0.073161792 0.13378867 0.13990083 -0.05420412 -392.5829 0 86200 -392.5829 -392.5829 -0.0059424712 0.0067960466 -0.017477756 -0.0071457045 -392.5829 0 86300 -392.5829 -392.5829 -2.312048e-05 2.1827358e-05 -9.6561175e-05 5.3723778e-06 -392.5829 0 86385 -392.5829 -392.5829 1.0720648e-08 5.4875917e-08 -3.2195064e-08 9.4810909e-09 -392.5829 0 Loop time of 0.557169 on 1 procs for 672 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 = -392.578335459 -392.582895368 -392.582895368 Force two-norm initial, final = 0.785826 1.27748e-10 Force max component initial, final = 0.753096 6.617e-11 Final line search alpha, max atom move = 1 6.617e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42128 | 0.42128 | 0.42128 | 0.0 | 75.61 Neigh | 0.02783 | 0.02783 | 0.02783 | 0.0 | 4.99 Comm | 0.028915 | 0.028915 | 0.028915 | 0.0 | 5.19 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.11 Other | | 0.07841 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86385 -392.52334 -392.52334 160.47418 -81.81363 38.798619 524.43755 -392.52334 0 86400 -392.52617 -392.52617 -247.42473 -151.82534 -234.90869 -355.54017 -392.52617 0 86500 -392.5266 -392.5266 -6.3870452 -6.3852228 -0.14124395 -12.634669 -392.5266 0 86600 -392.5266 -392.5266 1.035773 1.7825552 0.62185191 0.70291202 -392.5266 0 86700 -392.5266 -392.5266 0.17035057 0.34425528 0.36978734 -0.20299091 -392.5266 0 86800 -392.5266 -392.5266 -0.037509222 -0.090606382 -0.0083419427 -0.013579342 -392.5266 0 86900 -392.5266 -392.5266 -0.00014580809 -0.028847685 -0.00039772825 0.028807989 -392.5266 0 87000 -392.5266 -392.5266 -0.0016454761 -0.0024740273 -0.0018615765 -0.00060082462 -392.5266 0 87047 -392.5266 -392.5266 0.001836762 0.00061197587 0.0024380678 0.0024602423 -392.5266 0 Loop time of 0.478509 on 1 procs for 662 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 = -392.523344406 -392.526599921 -392.526599921 Force two-norm initial, final = 0.666417 4.27527e-06 Force max component initial, final = 0.632267 2.96584e-06 Final line search alpha, max atom move = 1 2.96584e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37666 | 0.37666 | 0.37666 | 0.0 | 78.72 Neigh | 0.034925 | 0.034925 | 0.034925 | 0.0 | 7.30 Comm | 0.017019 | 0.017019 | 0.017019 | 0.0 | 3.56 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.13 Other | | 0.04916 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87047 -392.47561 -392.47561 133.11006 -72.385664 41.44388 430.27198 -392.47561 0 87100 -392.47781 -392.47781 7.2410423 14.737688 -3.7437223 10.729161 -392.47781 0 87200 -392.47787 -392.47787 0.3414206 -0.33557361 0.77038432 0.58945108 -392.47787 0 87300 -392.47788 -392.47788 -0.043207546 0.31424882 -1.4933248 1.0494534 -392.47788 0 87400 -392.47788 -392.47788 0.38572203 -0.38196645 1.9475503 -0.40841773 -392.47788 0 87500 -392.47788 -392.47788 0.0012185223 0.016365322 -0.0067325598 -0.0059771954 -392.47788 0 87586 -392.47788 -392.47788 0.00010507012 7.7045343e-05 0.00011969136 0.00011847367 -392.47788 0 Loop time of 0.629414 on 1 procs for 539 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 = -392.475606133 -392.477875846 -392.477875846 Force two-norm initial, final = 0.549661 2.38603e-07 Force max component initial, final = 0.518894 1.44369e-07 Final line search alpha, max atom move = 1 1.44369e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52071 | 0.52071 | 0.52071 | 0.0 | 82.73 Neigh | 0.027085 | 0.027085 | 0.027085 | 0.0 | 4.30 Comm | 0.014254 | 0.014254 | 0.014254 | 0.0 | 2.26 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.09 Other | | 0.06673 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13121 ave 13121 max 13121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13121 Ave neighs/atom = 113.112 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87586 -392.43643 -392.43643 122.41062 -24.869819 37.30147 354.8002 -392.43643 0 87600 -392.43776 -392.43776 14.128002 3.1995482 20.515811 18.668647 -392.43776 0 87700 -392.43801 -392.43801 -1.0482653 -0.9187966 -1.2601034 -0.965896 -392.43801 0 87800 -392.43801 -392.43801 0.69352434 1.5229891 1.3856173 -0.82803344 -392.43801 0 87900 -392.43801 -392.43801 -0.07145391 -0.045166959 0.069136462 -0.23833123 -392.43801 0 88000 -392.43801 -392.43801 -0.039219765 0.1536553 0.16344468 -0.43475927 -392.43801 0 88094 -392.43801 -392.43801 -0.021527002 -0.044895358 -0.029217711 0.009532062 -392.43801 0 Loop time of 0.704219 on 1 procs for 508 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 = -392.436431031 -392.438014745 -392.438014745 Force two-norm initial, final = 0.449184 6.88198e-05 Force max component initial, final = 0.427987 5.41722e-05 Final line search alpha, max atom move = 1 5.41722e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59078 | 0.59078 | 0.59078 | 0.0 | 83.89 Neigh | 0.049511 | 0.049511 | 0.049511 | 0.0 | 7.03 Comm | 0.011724 | 0.011724 | 0.011724 | 0.0 | 1.66 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.07 Other | | 0.05165 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13104 ave 13104 max 13104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13104 Ave neighs/atom = 112.966 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88094 -392.4072 -392.4072 105.19438 10.509619 29.063136 276.01039 -392.4072 0 88100 -392.40788 -392.40788 0.026424845 -6.2009661 -28.770001 35.050242 -392.40788 0 88200 -392.40818 -392.40818 -0.87447797 -2.288266 -0.23929335 -0.095874559 -392.40818 0 88300 -392.40818 -392.40818 0.015590717 -0.26529632 -0.0081954597 0.32026393 -392.40818 0 88400 -392.40818 -392.40818 -0.23251668 -0.58883704 -0.65663513 0.54792212 -392.40818 0 88500 -392.40818 -392.40818 -0.32796775 -0.26264688 -0.39464735 -0.32660904 -392.40818 0 88600 -392.40818 -392.40818 0.0066132794 0.0088419542 0.0066536543 0.0043442296 -392.40818 0 88700 -392.40818 -392.40818 0.00020248125 1.6947713e-05 0.00016279394 0.0004277021 -392.40818 0 88800 -392.40818 -392.40818 5.9921415e-06 5.1362221e-06 6.6483622e-06 6.1918403e-06 -392.40818 0 88867 -392.40818 -392.40818 1.1099579e-08 3.186714e-09 -8.623569e-09 3.8735593e-08 -392.40818 0 Loop time of 0.707507 on 1 procs for 773 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 = -392.40720262 -392.40818243 -392.40818243 Force two-norm initial, final = 0.348905 4.98147e-11 Force max component initial, final = 0.333023 4.67375e-11 Final line search alpha, max atom move = 1 4.67375e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56529 | 0.56529 | 0.56529 | 0.0 | 79.90 Neigh | 0.036519 | 0.036519 | 0.036519 | 0.0 | 5.16 Comm | 0.029784 | 0.029784 | 0.029784 | 0.0 | 4.21 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.10 Other | | 0.07505 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13102 ave 13102 max 13102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13102 Ave neighs/atom = 112.948 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88867 -392.38815 -392.38815 77.988638 20.638933 22.428561 190.89842 -392.38815 0 88900 -392.3886 -392.3886 -1.7951422 -1.4241648 -2.9826748 -0.9785871 -392.3886 0 89000 -392.38862 -392.38862 -0.12274717 -0.10808914 -0.1099588 -0.15019357 -392.38862 0 89100 -392.38863 -392.38863 -0.82858585 -2.0274991 -0.1547552 -0.30350328 -392.38863 0 89181 -392.38863 -392.38863 0.034481011 0.0065978421 0.053614229 0.043230962 -392.38863 0 Loop time of 0.442164 on 1 procs for 314 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.388146795 -392.388625054 -392.388625054 Force two-norm initial, final = 0.242681 0.000111041 Force max component initial, final = 0.230378 6.47112e-05 Final line search alpha, max atom move = 1 6.47112e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38343 | 0.38343 | 0.38343 | 0.0 | 86.72 Neigh | 0.013576 | 0.013576 | 0.013576 | 0.0 | 3.07 Comm | 0.02039 | 0.02039 | 0.02039 | 0.0 | 4.61 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.07 Other | | 0.0244 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89181 -392.37865 -392.37865 40.613254 8.3907801 13.709492 99.739489 -392.37865 0 89200 -392.37877 -392.37877 20.699358 18.784882 -3.824952 47.138145 -392.37877 0 89300 -392.37878 -392.37878 0.050316515 0.97828008 0.12795712 -0.95528766 -392.37878 0 89400 -392.37878 -392.37878 -0.038133404 -0.053111926 0.00028702683 -0.061575313 -392.37878 0 89500 -392.37878 -392.37878 -0.0022461612 -0.012683966 -0.00014734909 0.0060928318 -392.37878 0 89596 -392.37878 -392.37878 -8.2225068e-08 3.4316446e-06 2.8326631e-06 -6.5109828e-06 -392.37878 0 Loop time of 0.318758 on 1 procs for 415 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 = -392.378647658 -392.378784105 -392.378784105 Force two-norm initial, final = 0.126923 2.24014e-08 Force max component initial, final = 0.120385 7.85877e-09 Final line search alpha, max atom move = 1 7.85877e-09 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25542 | 0.25542 | 0.25542 | 0.0 | 80.13 Neigh | 0.0083303 | 0.0083303 | 0.0083303 | 0.0 | 2.61 Comm | 0.0099337 | 0.0099337 | 0.0099337 | 0.0 | 3.12 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.12 Other | | 0.04462 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89596 -392.37792 -392.37792 3.5581802 2.39876 -1.1706209 9.4464015 -392.37792 0 89600 -392.37793 -392.37793 -20.186522 -38.911038 -28.874321 7.2257937 -392.37793 0 89700 -392.37793 -392.37793 0.10652386 0.48199162 -0.12651439 -0.035905665 -392.37793 0 89800 -392.37793 -392.37793 -0.010844079 -0.015682187 -0.0072693671 -0.0095806839 -392.37793 0 89900 -392.37793 -392.37793 -0.093596046 -0.1303799 -0.050373403 -0.10003483 -392.37793 0 90000 -392.37793 -392.37793 -0.011670396 -0.013657344 -0.0077218905 -0.013631953 -392.37793 0 90100 -392.37793 -392.37793 -8.6145813e-07 -1.080757e-05 -5.3577122e-06 1.3580908e-05 -392.37793 0 90200 -392.37793 -392.37793 -4.1898844e-08 -1.7945716e-07 -6.2274234e-08 1.1603486e-07 -392.37793 0 90300 -392.37793 -392.37793 -1.8544755e-08 -2.3388839e-07 3.1236876e-07 -1.3411463e-07 -392.37793 0 90308 -392.37793 -392.37793 2.6748682e-08 2.8356396e-08 2.6678271e-08 2.5211379e-08 -392.37793 0 Loop time of 0.6415 on 1 procs for 712 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 = -392.377922381 -392.37792987 -392.37792987 Force two-norm initial, final = 0.0145737 6.82311e-11 Force max component initial, final = 0.0114026 3.42288e-11 Final line search alpha, max atom move = 1 3.42288e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56523 | 0.56523 | 0.56523 | 0.0 | 88.11 Neigh | 0.0026808 | 0.0026808 | 0.0026808 | 0.0 | 0.42 Comm | 0.016479 | 0.016479 | 0.016479 | 0.0 | 2.57 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.12 Other | | 0.05621 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13097 ave 13097 max 13097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13097 Ave neighs/atom = 112.905 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90308 -392.38593 -392.38593 -32.116136 0.58894711 -16.838328 -80.099028 -392.38593 0 90400 -392.38602 -392.38602 0.017062253 2.3156489 1.412283 -3.6767452 -392.38602 0 90500 -392.38602 -392.38602 -0.02317785 -0.17406958 0.014041394 0.090494639 -392.38602 0 90600 -392.38602 -392.38602 -0.13669653 -0.12459609 -0.15790213 -0.12759138 -392.38602 0 90700 -392.38602 -392.38602 -0.0018066091 0.00023846623 0.0016844909 -0.0073427844 -392.38602 0 90800 -392.38602 -392.38602 -0.0003181758 -0.000227117 -0.00044018745 -0.00028722295 -392.38602 0 90900 -392.38602 -392.38602 -1.5096317e-07 -1.0009417e-06 -2.8845934e-07 8.3651155e-07 -392.38602 0 90910 -392.38602 -392.38602 -1.2251535e-07 7.9768691e-07 -8.0873791e-07 -3.5649505e-07 -392.38602 0 Loop time of 0.414453 on 1 procs for 602 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.385930925 -392.38602451 -392.38602451 Force two-norm initial, final = 0.102863 1.44259e-09 Force max component initial, final = 0.0966873 9.76177e-10 Final line search alpha, max atom move = 1 9.76177e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34953 | 0.34953 | 0.34953 | 0.0 | 84.33 Neigh | 0.0038013 | 0.0038013 | 0.0038013 | 0.0 | 0.92 Comm | 0.013576 | 0.013576 | 0.013576 | 0.0 | 3.28 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.04 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.14 Other | | 0.04681 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13097 ave 13097 max 13097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13097 Ave neighs/atom = 112.905 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90910 -392.4034 -392.4034 -70.966656 -14.15 -25.942108 -172.80786 -392.4034 0 91000 -392.4038 -392.4038 1.6521895 1.1904836 3.1658608 0.60022414 -392.4038 0 91100 -392.4038 -392.4038 -0.089431632 0.13311275 -0.30407995 -0.0973277 -392.4038 0 91200 -392.4038 -392.4038 -0.067594306 0.077254456 -0.03006495 -0.24997242 -392.4038 0 91300 -392.4038 -392.4038 0.051818096 -0.027466161 0.24884601 -0.065925559 -392.4038 0 91400 -392.4038 -392.4038 -0.00012096596 0.0014113946 0.001290417 -0.0030647094 -392.4038 0 91500 -392.4038 -392.4038 -0.0030573876 -0.0039553264 -0.0014872087 -0.0037296278 -392.4038 0 91600 -392.4038 -392.4038 -0.00019697171 -0.00026150474 -0.00013988735 -0.00018952303 -392.4038 0 91700 -392.4038 -392.4038 -9.8132019e-09 -9.7159029e-09 -9.2293463e-09 -1.0494357e-08 -392.4038 0 91800 -392.4038 -392.4038 -3.7986065e-09 2.6932814e-09 -1.6586584e-08 2.4974834e-09 -392.4038 0 91850 -392.4038 -392.4038 3.9461792e-09 4.5920003e-09 4.0706104e-09 3.1759269e-09 -392.4038 0 Loop time of 0.688425 on 1 procs for 940 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 = -392.403400524 -392.40380297 -392.40380297 Force two-norm initial, final = 0.219646 1.00349e-11 Force max component initial, final = 0.208582 5.54183e-12 Final line search alpha, max atom move = 1 5.54183e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57446 | 0.57446 | 0.57446 | 0.0 | 83.45 Neigh | 0.012208 | 0.012208 | 0.012208 | 0.0 | 1.77 Comm | 0.022977 | 0.022977 | 0.022977 | 0.0 | 3.34 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.14 Other | | 0.07762 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13109 ave 13109 max 13109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13109 Ave neighs/atom = 113.009 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91850 -392.43115 -392.43115 -101.39026 -11.577468 -32.145641 -260.44768 -392.43115 0 91900 -392.43201 -392.43201 -9.5316084 -1.4784763 -13.653023 -13.463326 -392.43201 0 92000 -392.43204 -392.43204 -0.95454012 1.8352465 -0.73005319 -3.9688137 -392.43204 0 92100 -392.43205 -392.43205 0.21030354 0.69801117 -0.81008987 0.74298933 -392.43205 0 92200 -392.43205 -392.43205 0.1782387 -0.23552909 -0.015060049 0.78530523 -392.43205 0 92300 -392.43205 -392.43205 -0.00018513094 0.0038515978 -0.0036459917 -0.00076099883 -392.43205 0 92400 -392.43205 -392.43205 -7.5931394e-05 -0.00016202195 -0.00017695637 0.00011118414 -392.43205 0 92500 -392.43205 -392.43205 -2.2481176e-07 -4.5081792e-06 -2.0849922e-06 5.918736e-06 -392.43205 0 92600 -392.43205 -392.43205 5.443323e-09 2.0162689e-08 -4.7337665e-09 9.0104684e-10 -392.43205 0 92665 -392.43205 -392.43205 5.3970029e-09 4.8981237e-09 4.2022365e-09 7.0906484e-09 -392.43205 0 Loop time of 0.748586 on 1 procs for 815 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.431153434 -392.432045563 -392.432045563 Force two-norm initial, final = 0.328902 1.26958e-11 Force max component initial, final = 0.31432 8.55721e-12 Final line search alpha, max atom move = 1 8.55721e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60907 | 0.60907 | 0.60907 | 0.0 | 81.36 Neigh | 0.032343 | 0.032343 | 0.032343 | 0.0 | 4.32 Comm | 0.025302 | 0.025302 | 0.025302 | 0.0 | 3.38 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.11 Other | | 0.0809 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13117 Ave neighs/atom = 113.078 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92665 -392.46932 -392.46932 -121.23344 15.596027 -39.26207 -340.03427 -392.46932 0 92700 -392.4707 -392.4707 -6.9864157 -10.376019 -12.267334 1.6841065 -392.4707 0 92800 -392.47081 -392.47081 -1.076194 -2.500161 3.6373669 -4.3657878 -392.47081 0 92900 -392.47081 -392.47081 1.7561223 1.8995319 2.5756534 0.79318161 -392.47081 0 93000 -392.47081 -392.47081 -0.096543 0.25378814 -0.036530897 -0.50688624 -392.47081 0 93100 -392.47081 -392.47081 0.021007959 0.015378411 0.028825073 0.018820393 -392.47081 0 93200 -392.47081 -392.47081 9.0927995e-07 2.7454873e-06 -4.0303193e-06 4.0126719e-06 -392.47081 0 93300 -392.47081 -392.47081 -1.4335731e-08 -1.2777283e-08 -1.0292538e-08 -1.9937371e-08 -392.47081 0 93326 -392.47081 -392.47081 -2.8616137e-10 -3.3292788e-09 -1.1095271e-09 3.5803218e-09 -392.47081 0 Loop time of 0.519306 on 1 procs for 661 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.469317877 -392.470809244 -392.470809244 Force two-norm initial, final = 0.42877 1.4293e-11 Force max component initial, final = 0.410286 4.32006e-12 Final line search alpha, max atom move = 1 4.32006e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40109 | 0.40109 | 0.40109 | 0.0 | 77.24 Neigh | 0.021641 | 0.021641 | 0.021641 | 0.0 | 4.17 Comm | 0.015807 | 0.015807 | 0.015807 | 0.0 | 3.04 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.12 Other | | 0.08 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93326 -392.51704 -392.51704 -131.44186 60.59939 -44.969253 -409.95572 -392.51704 0 93400 -392.51914 -392.51914 -0.9627254 -2.5536526 -1.1801056 0.84558208 -392.51914 0 93500 -392.51917 -392.51917 0.29344256 -0.15213392 2.1434978 -1.1110362 -392.51917 0 93600 -392.51917 -392.51917 -0.34763316 0.54287518 -1.3105877 -0.27518696 -392.51917 0 93700 -392.51917 -392.51917 1.8337402 2.7297814 1.1622573 1.6091819 -392.51917 0 93800 -392.51917 -392.51917 0.0018092493 -0.0017667547 0.0049388131 0.0022556894 -392.51917 0 93827 -392.51917 -392.51917 -0.00052683551 -0.00024802475 -0.00058750563 -0.00074497614 -392.51917 0 Loop time of 0.376867 on 1 procs for 501 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.517039505 -392.519172446 -392.519172446 Force two-norm initial, final = 0.52099 3.36995e-06 Force max component initial, final = 0.494534 8.98718e-07 Final line search alpha, max atom move = 1 8.98718e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30231 | 0.30231 | 0.30231 | 0.0 | 80.22 Neigh | 0.023472 | 0.023472 | 0.023472 | 0.0 | 6.23 Comm | 0.012705 | 0.012705 | 0.012705 | 0.0 | 3.37 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.13 Other | | 0.03779 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93827 -392.57278 -392.57278 -145.21067 87.132709 -44.848105 -477.91662 -392.57278 0 93900 -392.57559 -392.57559 -31.920041 -54.029162 -41.078605 -0.65235601 -392.57559 0 94000 -392.57566 -392.57566 -0.30708796 -0.091074333 -0.20101004 -0.6291795 -392.57566 0 94100 -392.57566 -392.57566 -0.18189873 0.27350484 -0.19505716 -0.62414389 -392.57566 0 94200 -392.57566 -392.57566 -0.034533179 -0.007249708 0.12309585 -0.21944568 -392.57566 0 94300 -392.57566 -392.57566 -0.00049496746 -0.0048386127 -0.0073309962 0.010684707 -392.57566 0 94392 -392.57566 -392.57566 -0.0087918552 -0.027632829 -0.0033714452 0.0046287086 -392.57566 0 Loop time of 0.582952 on 1 procs for 565 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 = -392.572782456 -392.575657419 -392.575657419 Force two-norm initial, final = 0.609276 3.43609e-05 Force max component initial, final = 0.576367 3.33101e-05 Final line search alpha, max atom move = 1 3.33101e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46051 | 0.46051 | 0.46051 | 0.0 | 79.00 Neigh | 0.043069 | 0.043069 | 0.043069 | 0.0 | 7.39 Comm | 0.016374 | 0.016374 | 0.016374 | 0.0 | 2.81 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.06234 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94392 -392.63603 -392.63603 -181.79756 55.675391 -38.021463 -563.04661 -392.63603 0 94400 -392.63886 -392.63886 12.970642 40.199704 -24.321196 23.033417 -392.63886 0 94500 -392.63994 -392.63994 -9.3383786 -30.298274 -13.928897 16.212035 -392.63994 0 94600 -392.63996 -392.63996 0.7810389 1.7113134 1.6610931 -1.0292899 -392.63996 0 94700 -392.63996 -392.63996 0.59994709 1.1739612 1.4643329 -0.83845279 -392.63996 0 94800 -392.63996 -392.63996 -0.026490088 -0.11922969 0.0091781005 0.030581324 -392.63996 0 94900 -392.63996 -392.63996 -0.070948363 -0.031919167 -0.093773059 -0.087152863 -392.63996 0 95000 -392.63996 -392.63996 -0.0082161074 -0.060272959 0.068188908 -0.032564271 -392.63996 0 95100 -392.63996 -392.63996 0.00044104977 0.0037883195 0.018184974 -0.020650144 -392.63996 0 95200 -392.63996 -392.63996 -5.8991495e-05 -0.00011484081 -0.00010503176 4.2898086e-05 -392.63996 0 95300 -392.63996 -392.63996 2.2432786e-11 2.9418291e-09 8.1348715e-12 -2.8826656e-09 -392.63996 0 95327 -392.63996 -392.63996 -5.5437308e-08 -1.9406582e-08 -7.9039144e-08 -6.7866198e-08 -392.63996 0 Loop time of 0.771012 on 1 procs for 935 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 = -392.636030032 -392.639962928 -392.639962928 Force two-norm initial, final = 0.70803 1.29839e-10 Force max component initial, final = 0.678845 9.52694e-11 Final line search alpha, max atom move = 1 9.52694e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62284 | 0.62284 | 0.62284 | 0.0 | 80.78 Neigh | 0.03369 | 0.03369 | 0.03369 | 0.0 | 4.37 Comm | 0.023977 | 0.023977 | 0.023977 | 0.0 | 3.11 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.03 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.12 Other | | 0.08938 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95327 -392.70711 -392.70711 -209.4256 39.701921 -24.984241 -642.99449 -392.70711 0 95400 -392.71207 -392.71207 -24.677135 -23.719107 -36.984056 -13.328243 -392.71207 0 95500 -392.71212 -392.71212 -0.40656578 1.3426755 -2.4242792 -0.1380937 -392.71212 0 95600 -392.71212 -392.71212 1.7045716 2.7408615 2.1134345 0.25941873 -392.71212 0 95700 -392.71212 -392.71212 -0.84624831 -1.4747467 -0.57762274 -0.48637547 -392.71212 0 95800 -392.71212 -392.71212 -0.0059968026 0.0023744533 -0.028236176 0.0078713151 -392.71212 0 95900 -392.71212 -392.71212 -0.033716465 -0.047377244 -0.023948675 -0.029823476 -392.71212 0 96000 -392.71212 -392.71212 -0.010176207 -0.0058148203 -0.013742508 -0.010971293 -392.71212 0 96100 -392.71212 -392.71212 -0.00020906041 -0.00015310367 -0.00024703833 -0.00022703923 -392.71212 0 96137 -392.71212 -392.71212 1.6770928e-06 1.8986795e-06 1.5136033e-06 1.6189957e-06 -392.71212 0 Loop time of 0.723459 on 1 procs for 810 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 = -392.707110646 -392.712117378 -392.712117378 Force two-norm initial, final = 0.803644 8.71157e-09 Force max component initial, final = 0.774977 2.28717e-09 Final line search alpha, max atom move = 1 2.28717e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58609 | 0.58609 | 0.58609 | 0.0 | 81.01 Neigh | 0.024593 | 0.024593 | 0.024593 | 0.0 | 3.40 Comm | 0.02006 | 0.02006 | 0.02006 | 0.0 | 2.77 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.11 Other | | 0.0918 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96137 -392.78524 -392.78524 -234.09006 14.892286 -11.832821 -705.32966 -392.78524 0 96200 -392.79101 -392.79101 -28.706495 -10.178685 -57.474367 -18.466432 -392.79101 0 96300 -392.79122 -392.79122 -0.52294639 -1.2470994 -2.389183 2.0674433 -392.79122 0 96400 -392.79122 -392.79122 -0.14330324 -0.32477043 -0.091448953 -0.013690329 -392.79122 0 96500 -392.79122 -392.79122 0.006541468 -0.0722951 0.11194542 -0.020025919 -392.79122 0 96600 -392.79122 -392.79122 0.016007578 0.010810305 0.019195562 0.018016867 -392.79122 0 96700 -392.79122 -392.79122 0.00018976574 0.00017311001 0.00017606107 0.00022012612 -392.79122 0 96800 -392.79122 -392.79122 1.6336465e-05 1.3426494e-05 2.5860202e-05 9.7226985e-06 -392.79122 0 96900 -392.79122 -392.79122 -2.5077364e-08 2.651014e-07 -3.7670494e-08 -3.02663e-07 -392.79122 0 96978 -392.79122 -392.79122 -1.5208671e-09 4.1053219e-09 1.2171036e-09 -9.8850268e-09 -392.79122 0 Loop time of 0.624428 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.785235894 -392.791222526 -392.791222526 Force two-norm initial, final = 0.878571 1.73401e-11 Force max component initial, final = 0.849791 1.19116e-11 Final line search alpha, max atom move = 1 1.19116e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49834 | 0.49834 | 0.49834 | 0.0 | 79.81 Neigh | 0.034202 | 0.034202 | 0.034202 | 0.0 | 5.48 Comm | 0.022094 | 0.022094 | 0.022094 | 0.0 | 3.54 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.14 Other | | 0.06874 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96978 -392.86893 -392.86893 -249.22354 -19.019233 0.84638373 -729.49778 -392.86893 0 97000 -392.87471 -392.87471 -21.54789 -3.7340224 -46.383347 -14.526302 -392.87471 0 97100 -392.87545 -392.87545 1.5067598 28.136559 -8.8409618 -14.775317 -392.87545 0 97200 -392.87546 -392.87546 -0.17761686 -0.79027008 -0.69372336 0.95114288 -392.87546 0 97300 -392.87547 -392.87547 -0.13543814 -0.3600463 0.55368888 -0.599957 -392.87547 0 97400 -392.87547 -392.87547 0.0076694287 -0.011140871 0.017922433 0.016226725 -392.87547 0 97500 -392.87547 -392.87547 0.00013041554 0.00077646543 -0.00048135515 9.613633e-05 -392.87547 0 97600 -392.87547 -392.87547 6.7228838e-06 9.3028534e-06 6.3622898e-06 4.5035082e-06 -392.87547 0 97700 -392.87547 -392.87547 9.2213612e-07 9.0421518e-07 9.0752686e-07 9.5466633e-07 -392.87547 0 97800 -392.87547 -392.87547 1.3805578e-08 1.8165449e-08 9.8641413e-09 1.3387145e-08 -392.87547 0 97831 -392.87547 -392.87547 -1.2319577e-08 -1.6670552e-08 -4.038412e-09 -1.6249766e-08 -392.87547 0 Loop time of 0.686033 on 1 procs for 853 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 = -392.868931146 -392.875466172 -392.875466172 Force two-norm initial, final = 0.908797 2.90691e-11 Force max component initial, final = 0.87855 2.00648e-11 Final line search alpha, max atom move = 1 2.00648e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55615 | 0.55615 | 0.55615 | 0.0 | 81.07 Neigh | 0.040754 | 0.040754 | 0.040754 | 0.0 | 5.94 Comm | 0.022089 | 0.022089 | 0.022089 | 0.0 | 3.22 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.12 Other | | 0.06606 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97831 -392.95487 -392.95487 -245.2527 -50.494734 16.408794 -701.67216 -392.95487 0 97900 -392.96094 -392.96094 26.109344 23.433935 15.86297 39.031127 -392.96094 0 98000 -392.96106 -392.96106 3.4117986 1.820522 4.6723717 3.742502 -392.96106 0 98100 -392.96107 -392.96107 -0.10027296 0.83580697 -0.26299956 -0.8736263 -392.96107 0 98200 -392.96107 -392.96107 -0.0022591012 -0.049991684 0.038865982 0.0043483991 -392.96107 0 98212 -392.96107 -392.96107 0.00244649 0.00077999893 0.0052554333 0.0013040376 -392.96107 0 Loop time of 0.330295 on 1 procs for 381 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 = -392.954874823 -392.961069566 -392.961069566 Force two-norm initial, final = 0.877461 2.43614e-05 Force max component initial, final = 0.844682 6.32377e-06 Final line search alpha, max atom move = 1 6.32377e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23777 | 0.23777 | 0.23777 | 0.0 | 71.99 Neigh | 0.045684 | 0.045684 | 0.045684 | 0.0 | 13.83 Comm | 0.013132 | 0.013132 | 0.013132 | 0.0 | 3.98 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.12 Other | | 0.03323 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 123 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98212 -393.03678 -393.03678 -208.4574 -66.962738 49.979786 -608.38925 -393.03678 0 98300 -393.04161 -393.04161 19.301249 40.058903 12.535065 5.309779 -393.04161 0 98400 -393.04165 -393.04165 -3.2968988 -2.1334551 -1.0554752 -6.701766 -393.04165 0 98500 -393.04165 -393.04165 0.20681841 0.14207162 0.16619008 0.31219355 -393.04165 0 98600 -393.04165 -393.04165 -0.00042426709 0.0055814303 0.0072650914 -0.014119323 -393.04165 0 98700 -393.04165 -393.04165 0.0018939236 0.0001439269 0.00093498481 0.0046028592 -393.04165 0 98800 -393.04165 -393.04165 -0.0017192079 -0.0023714842 -0.0006903534 -0.002095786 -393.04165 0 98803 -393.04165 -393.04165 -0.0038407962 0.0005956499 -0.0028433257 -0.0092747129 -393.04165 0 Loop time of 0.529733 on 1 procs for 591 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.036781485 -393.041649496 -393.041649496 Force two-norm initial, final = 0.767629 1.17557e-05 Force max component initial, final = 0.732101 1.11631e-05 Final line search alpha, max atom move = 1 1.11631e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41619 | 0.41619 | 0.41619 | 0.0 | 78.57 Neigh | 0.025996 | 0.025996 | 0.025996 | 0.0 | 4.91 Comm | 0.016095 | 0.016095 | 0.016095 | 0.0 | 3.04 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.12 Other | | 0.07072 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13179 ave 13179 max 13179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13179 Ave neighs/atom = 113.612 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98803 -393.10627 -393.10627 -144.76763 -76.317471 105.34582 -463.33123 -393.10627 0 98900 -393.10924 -393.10924 -2.8524663 0.66723942 -8.1736402 -1.0509982 -393.10924 0 99000 -393.10927 -393.10927 -2.0394493 -0.24739275 -1.8773966 -3.9935586 -393.10927 0 99100 -393.10927 -393.10927 -0.16392729 0.7770675 -0.81202593 -0.45682344 -393.10927 0 99200 -393.10927 -393.10927 0.014813324 -0.11605398 0.10401551 0.056478447 -393.10927 0 99300 -393.10927 -393.10927 0.00012348346 0.0014424451 -0.0026110098 0.0015390151 -393.10927 0 99374 -393.10927 -393.10927 -3.1948265e-05 -2.827105e-05 -2.3675203e-05 -4.3898541e-05 -393.10927 0 Loop time of 0.684017 on 1 procs for 571 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 = -393.106270387 -393.109270495 -393.109270495 Force two-norm initial, final = 0.602688 7.63023e-08 Force max component initial, final = 0.557375 5.282e-08 Final line search alpha, max atom move = 1 5.282e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60212 | 0.60212 | 0.60212 | 0.0 | 88.03 Neigh | 0.026137 | 0.026137 | 0.026137 | 0.0 | 3.82 Comm | 0.014182 | 0.014182 | 0.014182 | 0.0 | 2.07 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.08 Other | | 0.04097 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13189 ave 13189 max 13189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13189 Ave neighs/atom = 113.698 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99374 -393.15601 -393.15601 -82.155796 -98.637927 158.47797 -306.30743 -393.15601 0 99400 -393.15726 -393.15726 -47.089922 3.1751446 -65.434105 -79.010804 -393.15726 0 99500 -393.15742 -393.15742 15.95043 17.219803 17.287546 13.34394 -393.15742 0 99600 -393.15743 -393.15743 0.019129845 -0.3098086 0.32718196 0.040016174 -393.15743 0 99700 -393.15743 -393.15743 -0.1190068 -0.71830031 0.17066441 0.19061551 -393.15743 0 99800 -393.15743 -393.15743 0.0013134736 -0.0088577609 0.014093878 -0.0012956964 -393.15743 0 99875 -393.15743 -393.15743 -0.00018132678 0.0031133467 -0.0026461647 -0.0010111624 -393.15743 0 Loop time of 0.738212 on 1 procs for 501 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.156013967 -393.157430386 -393.157430386 Force two-norm initial, final = 0.446769 6.88111e-06 Force max component initial, final = 0.368408 3.74442e-06 Final line search alpha, max atom move = 1 3.74442e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64547 | 0.64547 | 0.64547 | 0.0 | 87.44 Neigh | 0.024899 | 0.024899 | 0.024899 | 0.0 | 3.37 Comm | 0.012807 | 0.012807 | 0.012807 | 0.0 | 1.73 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.07 Other | | 0.05442 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99875 -393.18317 -393.18317 -39.415766 -143.15315 191.77437 -166.86852 -393.18317 0 99900 -393.1836 -393.1836 -0.10531958 -8.274809 -8.0561673 16.015018 -393.1836 0 100000 -393.18364 -393.18364 0.99046194 1.4831868 1.9125884 -0.42438934 -393.18364 0 100100 -393.18364 -393.18364 0.87465662 1.0596031 1.2700662 0.29430057 -393.18364 0 100200 -393.18364 -393.18364 0.61864746 0.63434182 0.40569833 0.81590223 -393.18364 0 100300 -393.18364 -393.18364 -0.21124405 -0.52185872 -0.054402011 -0.057471415 -393.18364 0 100400 -393.18364 -393.18364 0.075981069 -0.40031002 0.077186846 0.55106638 -393.18364 0 100500 -393.18365 -393.18365 -0.030504181 -0.098215703 -0.10341603 0.11011919 -393.18365 0 100600 -393.18365 -393.18365 0.0230644 0.33665426 -0.14345303 -0.12400802 -393.18365 0 100626 -393.18365 -393.18365 -0.092450294 -0.11754767 -0.10038278 -0.059420432 -393.18365 0 Loop time of 0.619689 on 1 procs for 751 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 = -393.183174857 -393.183645045 -393.183645045 Force two-norm initial, final = 0.356571 0.000199426 Force max component initial, final = 0.230631 0.000141384 Final line search alpha, max atom move = 1 0.000141384 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52693 | 0.52693 | 0.52693 | 0.0 | 85.03 Neigh | 0.013027 | 0.013027 | 0.013027 | 0.0 | 2.10 Comm | 0.016005 | 0.016005 | 0.016005 | 0.0 | 2.58 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.11 Other | | 0.06292 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13208 ave 13208 max 13208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13208 Ave neighs/atom = 113.862 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100626 -393.18901 -393.18901 1.8797017 -177.4959 211.88644 -28.751434 -393.18901 0 100700 -393.18911 -393.18911 0.06803855 0.16803508 2.8669159 -2.8308353 -393.18911 0 100800 -393.18911 -393.18911 0.58347723 -0.036989302 1.267953 0.51946804 -393.18911 0 100900 -393.18911 -393.18911 0.031938147 0.037942796 0.051888559 0.0059830853 -393.18911 0 100943 -393.18911 -393.18911 0.0043392213 -0.012329706 0.024168867 0.0011785031 -393.18911 0 Loop time of 0.251571 on 1 procs for 317 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 = -393.189010003 -393.189110882 -393.189110882 Force two-norm initial, final = 0.334615 3.40961e-05 Force max component initial, final = 0.254805 2.90552e-05 Final line search alpha, max atom move = 1 2.90552e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21233 | 0.21233 | 0.21233 | 0.0 | 84.40 Neigh | 0.0087669 | 0.0087669 | 0.0087669 | 0.0 | 3.48 Comm | 0.0072491 | 0.0072491 | 0.0072491 | 0.0 | 2.88 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.12 Other | | 0.02288 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100943 -393.1741 -393.1741 20.362503 -0.28816581 -40.278085 101.65376 -393.1741 0 101000 -393.17423 -393.17423 -1.1522136 0.15155314 0.32679399 -3.9349881 -393.17423 0 101100 -393.17424 -393.17424 0.1348419 0.11427617 0.21439924 0.075850283 -393.17424 0 101200 -393.17424 -393.17424 0.0066336312 -0.0036704612 0.04477005 -0.021198695 -393.17424 0 101300 -393.17424 -393.17424 0.00072280256 -0.0042588526 0.004314707 0.0021125533 -393.17424 0 101400 -393.17424 -393.17424 -2.8330952e-05 -1.363849e-05 -1.7999403e-05 -5.3354962e-05 -393.17424 0 101451 -393.17424 -393.17424 8.8460533e-09 4.1129129e-07 -6.4352328e-07 2.5877016e-07 -393.17424 0 Loop time of 0.671983 on 1 procs for 508 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 = -393.174100961 -393.174237565 -393.174237565 Force two-norm initial, final = 0.136301 1.29197e-09 Force max component initial, final = 0.122244 7.73946e-10 Final line search alpha, max atom move = 1 7.73946e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56511 | 0.56511 | 0.56511 | 0.0 | 84.10 Neigh | 0.0087023 | 0.0087023 | 0.0087023 | 0.0 | 1.30 Comm | 0.03602 | 0.03602 | 0.03602 | 0.0 | 5.36 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.07 Other | | 0.06159 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101451 -393.15936 -393.15936 29.522038 -220.63709 205.30282 103.90039 -393.15936 0 101500 -393.15959 -393.15959 -7.1119906 -6.436531 -7.2449533 -7.6544874 -393.15959 0 101600 -393.15959 -393.15959 0.30685569 -0.24756552 -2.1136037 3.2817363 -393.15959 0 101700 -393.15959 -393.15959 0.15543299 0.13806553 0.22307452 0.10515892 -393.15959 0 101800 -393.15959 -393.15959 0.11247916 0.27337426 -0.036276545 0.10033976 -393.15959 0 101900 -393.15959 -393.15959 -0.0058132188 -0.0051503564 -0.0049580722 -0.0073312277 -393.15959 0 102000 -393.15959 -393.15959 -3.4462627e-05 -1.9867285e-05 -1.9829916e-05 -6.369068e-05 -393.15959 0 102100 -393.15959 -393.15959 -1.8149089e-06 -3.733159e-06 -1.4237677e-06 -2.8779984e-07 -393.15959 0 102200 -393.15959 -393.15959 -6.5556949e-08 -5.8385622e-08 -9.1962987e-08 -4.6322239e-08 -393.15959 0 102259 -393.15959 -393.15959 -8.9735324e-10 -1.9507339e-10 -1.0699712e-09 -1.4270152e-09 -393.15959 0 Loop time of 1.08275 on 1 procs for 808 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 = -393.159357 -393.15959275 -393.15959275 Force two-norm initial, final = 0.385423 5.08022e-12 Force max component initial, final = 0.265335 1.71601e-12 Final line search alpha, max atom move = 1 1.71601e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83306 | 0.83306 | 0.83306 | 0.0 | 76.94 Neigh | 0.0036161 | 0.0036161 | 0.0036161 | 0.0 | 0.33 Comm | 0.070437 | 0.070437 | 0.070437 | 0.0 | 6.51 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.07 Other | | 0.1747 | | | 16.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102259 -393.13202 -393.13202 38.901177 -249.38425 192.57167 173.51612 -393.13202 0 102300 -393.1325 -393.1325 -2.4669691 -6.6253118 0.0053777084 -0.78097319 -393.1325 0 102400 -393.13251 -393.13251 -0.54681969 -0.44670333 -0.55695781 -0.63679794 -393.13251 0 102500 -393.13251 -393.13251 -0.070457297 -0.087544567 0.02578016 -0.14960748 -393.13251 0 102600 -393.13251 -393.13251 -0.060585288 -0.058824423 -0.08818764 -0.0347438 -393.13251 0 102700 -393.13251 -393.13251 -0.00088156433 -0.00088333098 -0.0010621585 -0.00069920353 -393.13251 0 102800 -393.13251 -393.13251 -2.7641962e-05 -5.8509844e-05 -1.863313e-05 -5.7829135e-06 -393.13251 0 102900 -393.13251 -393.13251 1.0066013e-07 5.5337684e-08 1.47769e-07 9.8873706e-08 -393.13251 0 102947 -393.13251 -393.13251 1.7005016e-08 2.5211464e-08 1.8786342e-08 7.0172416e-09 -393.13251 0 Loop time of 0.764471 on 1 procs for 688 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 = -393.132017454 -393.132508346 -393.132508346 Force two-norm initial, final = 0.437442 3.93436e-11 Force max component initial, final = 0.299916 3.03326e-11 Final line search alpha, max atom move = 1 3.03326e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64861 | 0.64861 | 0.64861 | 0.0 | 84.84 Neigh | 0.03041 | 0.03041 | 0.03041 | 0.0 | 3.98 Comm | 0.016259 | 0.016259 | 0.016259 | 0.0 | 2.13 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.06833 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102947 -393.09768 -393.09768 66.169149 -205.52069 181.13295 222.89518 -393.09768 0 103000 -393.09837 -393.09837 -2.7151446 -6.0049616 4.5208587 -6.6613307 -393.09837 0 103100 -393.09839 -393.09839 0.47551026 0.3749555 0.65007033 0.40150496 -393.09839 0 103200 -393.09839 -393.09839 0.021427043 0.03286564 0.0088137222 0.022601767 -393.09839 0 103300 -393.09839 -393.09839 0.00037916857 -0.0089074165 0.0061829293 0.0038619929 -393.09839 0 103384 -393.09839 -393.09839 -6.0204936e-06 -6.952566e-06 -5.0914261e-06 -6.0174888e-06 -393.09839 0 Loop time of 0.326734 on 1 procs for 437 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -393.09767807 -393.09839394 -393.09839394 Force two-norm initial, final = 0.432812 3.3185e-08 Force max component initial, final = 0.268072 8.36496e-09 Final line search alpha, max atom move = 0.5 4.18248e-09 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26746 | 0.26746 | 0.26746 | 0.0 | 81.86 Neigh | 0.013797 | 0.013797 | 0.013797 | 0.0 | 4.22 Comm | 0.010868 | 0.010868 | 0.010868 | 0.0 | 3.33 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.13 Other | | 0.03412 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103384 -393.06266 -393.06266 92.409218 -120.98557 161.55602 236.6572 -393.06266 0 103400 -393.06336 -393.06336 -19.273182 -32.247108 -21.70524 -3.8671973 -393.06336 0 103500 -393.06344 -393.06344 -0.0044484138 -0.048175898 -0.15217778 0.18700843 -393.06344 0 103600 -393.06344 -393.06344 -0.6637463 -0.49890937 -1.2639904 -0.22833911 -393.06344 0 103700 -393.06344 -393.06344 0.018326763 0.030756847 0.015020927 0.009202516 -393.06344 0 103800 -393.06344 -393.06344 -1.3552294e-05 -9.6144888e-06 1.3825672e-05 -4.4868067e-05 -393.06344 0 103828 -393.06344 -393.06344 -4.254216e-05 -3.9280553e-05 -3.9153281e-05 -4.9192646e-05 -393.06344 0 Loop time of 0.627378 on 1 procs for 444 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 = -393.062656739 -393.063436894 -393.063436894 Force two-norm initial, final = 0.38477 8.94313e-08 Force max component initial, final = 0.284646 5.91642e-08 Final line search alpha, max atom move = 1 5.91642e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47999 | 0.47999 | 0.47999 | 0.0 | 76.51 Neigh | 0.0093231 | 0.0093231 | 0.0093231 | 0.0 | 1.49 Comm | 0.067415 | 0.067415 | 0.067415 | 0.0 | 10.75 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.07 Other | | 0.07011 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12989 ave 12989 max 12989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12989 Ave neighs/atom = 111.974 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103828 -393.03199 -393.03199 94.421583 -56.656366 132.14731 207.77381 -393.03199 0 103900 -393.03261 -393.03261 -5.1464829 -4.6126806 -8.3464425 -2.4803256 -393.03261 0 104000 -393.03262 -393.03262 0.002227924 0.73955438 -0.90419903 0.17132841 -393.03262 0 104100 -393.03262 -393.03262 0.093500866 -0.47809562 0.11487805 0.64372017 -393.03262 0 104200 -393.03262 -393.03262 0.060122858 0.022225684 0.054430524 0.10371237 -393.03262 0 104300 -393.03262 -393.03262 0.008836829 0.0082664303 0.011619988 0.0066240689 -393.03262 0 104370 -393.03262 -393.03262 0.00031549497 0.00024804947 0.00033162734 0.0003668081 -393.03262 0 Loop time of 0.811451 on 1 procs for 542 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 = -393.031985753 -393.032615787 -393.032615787 Force two-norm initial, final = 0.314963 7.14991e-07 Force max component initial, final = 0.249934 4.4123e-07 Final line search alpha, max atom move = 1 4.4123e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65174 | 0.65174 | 0.65174 | 0.0 | 80.32 Neigh | 0.043001 | 0.043001 | 0.043001 | 0.0 | 5.30 Comm | 0.030652 | 0.030652 | 0.030652 | 0.0 | 3.78 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.07 Other | | 0.08537 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12961 ave 12961 max 12961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12961 Ave neighs/atom = 111.733 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104370 -393.00833 -393.00833 73.116099 -33.11813 96.221785 156.24464 -393.00833 0 104400 -393.00868 -393.00868 4.3184726 3.2594169 6.1131915 3.5828095 -393.00868 0 104500 -393.0087 -393.0087 0.24112451 -1.7615347 0.92923934 1.5556689 -393.0087 0 104600 -393.0087 -393.0087 0.008482521 0.041319914 0.045454458 -0.061326809 -393.0087 0 104700 -393.0087 -393.0087 0.011381424 0.0054113804 0.016139452 0.01259344 -393.0087 0 104743 -393.0087 -393.0087 0.00052647326 0.00049736001 0.00055581122 0.00052624855 -393.0087 0 Loop time of 0.326743 on 1 procs for 373 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 = -393.008327096 -393.008704842 -393.008704842 Force two-norm initial, final = 0.233362 1.69515e-06 Force max component initial, final = 0.187972 6.68708e-07 Final line search alpha, max atom move = 1 6.68708e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22181 | 0.22181 | 0.22181 | 0.0 | 67.88 Neigh | 0.069105 | 0.069105 | 0.069105 | 0.0 | 21.15 Comm | 0.008971 | 0.008971 | 0.008971 | 0.0 | 2.75 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.10 Other | | 0.02647 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12947 Ave neighs/atom = 111.612 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104743 -392.99244 -392.99244 38.865045 -35.752842 57.599758 94.74822 -392.99244 0 104800 -392.99259 -392.99259 -0.4463118 -0.55899434 0.072400311 -0.85234137 -392.99259 0 104900 -392.99259 -392.99259 -0.11628571 -0.09910289 -0.18277702 -0.066977237 -392.99259 0 105000 -392.99259 -392.99259 0.0030191273 -0.0034756667 0.0056442755 0.0068887731 -392.99259 0 105100 -392.99259 -392.99259 9.6937383e-08 -6.1913792e-05 9.0165951e-05 -2.7961347e-05 -392.99259 0 105173 -392.99259 -392.99259 1.2141255e-08 3.7654861e-08 -1.646625e-08 1.5235154e-08 -392.99259 0 Loop time of 0.261871 on 1 procs for 430 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.992444383 -392.992591703 -392.992591703 Force two-norm initial, final = 0.145755 2.09803e-10 Force max component initial, final = 0.113999 4.53755e-11 Final line search alpha, max atom move = 1 4.53755e-11 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22047 | 0.22047 | 0.22047 | 0.0 | 84.19 Neigh | 0.0052187 | 0.0052187 | 0.0052187 | 0.0 | 1.99 Comm | 0.0085895 | 0.0085895 | 0.0085895 | 0.0 | 3.28 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.14 Other | | 0.02717 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12951 ave 12951 max 12951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12951 Ave neighs/atom = 111.647 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105173 -392.98439 -392.98439 10.79125 -23.499741 20.510624 35.362866 -392.98439 0 105200 -392.98441 -392.98441 -2.2774097 -2.9006301 -3.2857073 -0.64589184 -392.98441 0 105300 -392.98441 -392.98441 -0.066547727 -0.12737029 0.13084677 -0.20311966 -392.98441 0 105400 -392.98441 -392.98441 -0.048574793 -0.081824512 -0.0073282971 -0.056571569 -392.98441 0 105500 -392.98441 -392.98441 -0.041627292 -0.055675062 -0.012863561 -0.056343254 -392.98441 0 105600 -392.98441 -392.98441 -0.0024927199 -0.0039220855 -0.0049393617 0.0013832874 -392.98441 0 105700 -392.98441 -392.98441 -4.7862756e-07 -8.9144825e-07 -8.1198054e-08 -4.6323638e-07 -392.98441 0 105765 -392.98441 -392.98441 8.5646731e-09 9.7702985e-11 1.2227454e-08 1.3368862e-08 -392.98441 0 Loop time of 0.770178 on 1 procs for 592 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 = -392.9843867 -392.984409676 -392.984409676 Force two-norm initial, final = 0.0588408 2.40655e-11 Force max component initial, final = 0.0425501 1.60857e-11 Final line search alpha, max atom move = 1 1.60857e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63234 | 0.63234 | 0.63234 | 0.0 | 82.10 Neigh | 0.0024421 | 0.0024421 | 0.0024421 | 0.0 | 0.32 Comm | 0.049327 | 0.049327 | 0.049327 | 0.0 | 6.40 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.07 Other | | 0.08542 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105765 -392.98432 -392.98432 -7.5037014 11.129484 -14.882073 -18.758515 -392.98432 0 105800 -392.98433 -392.98433 -0.17060952 1.7848278 -1.8101292 -0.48652717 -392.98433 0 105900 -392.98433 -392.98433 0.036604172 0.032525047 0.041678294 0.035609176 -392.98433 0 106000 -392.98433 -392.98433 0.042814146 0.13426116 -0.047721476 0.041902757 -392.98433 0 106100 -392.98433 -392.98433 0.020670286 0.043869162 -0.005306561 0.023448256 -392.98433 0 106200 -392.98433 -392.98433 0.00023585531 -0.00028912805 0.00021549164 0.00078120235 -392.98433 0 106232 -392.98433 -392.98433 3.2642262e-05 0.00010628351 -5.3468349e-05 4.5111623e-05 -392.98433 0 Loop time of 0.352296 on 1 procs for 467 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.984319811 -392.984330691 -392.984330691 Force two-norm initial, final = 0.0336863 3.68435e-07 Force max component initial, final = 0.0225714 1.27883e-07 Final line search alpha, max atom move = 1 1.27883e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28973 | 0.28973 | 0.28973 | 0.0 | 82.24 Neigh | 0.0026896 | 0.0026896 | 0.0026896 | 0.0 | 0.76 Comm | 0.022998 | 0.022998 | 0.022998 | 0.0 | 6.53 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.13 Other | | 0.03633 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106232 -392.99241 -392.99241 -31.862424 29.564478 -50.561534 -74.590217 -392.99241 0 106300 -392.99251 -392.99251 2.2656587 1.5093488 0.11472767 5.1728997 -392.99251 0 106400 -392.99252 -392.99252 0.17092094 0.75673036 -0.62612545 0.3821579 -392.99252 0 106500 -392.99252 -392.99252 0.04301552 0.35219272 -0.25635023 0.033204064 -392.99252 0 106600 -392.99252 -392.99252 0.0021063165 -0.029213254 -0.050036715 0.085568918 -392.99252 0 106700 -392.99252 -392.99252 0.00069992116 -0.002312637 0.0016963868 0.0027160136 -392.99252 0 106800 -392.99252 -392.99252 0.0011571529 0.0015178306 0.00071932762 0.0012343003 -392.99252 0 106900 -392.99252 -392.99252 8.7675171e-06 1.9335526e-05 8.9875765e-06 -2.0205513e-06 -392.99252 0 107000 -392.99252 -392.99252 -6.1743914e-11 -3.5167007e-08 3.1025918e-08 3.9558573e-09 -392.99252 0 107044 -392.99252 -392.99252 8.8982148e-10 1.7353652e-09 -5.5717737e-10 1.4912767e-09 -392.99252 0 Loop time of 0.610211 on 1 procs for 812 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 = -392.992406819 -392.992517552 -392.992517552 Force two-norm initial, final = 0.1191 6.43865e-12 Force max component initial, final = 0.0897505 2.08788e-12 Final line search alpha, max atom move = 1 2.08788e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52442 | 0.52442 | 0.52442 | 0.0 | 85.94 Neigh | 0.0088964 | 0.0088964 | 0.0088964 | 0.0 | 1.46 Comm | 0.017633 | 0.017633 | 0.017633 | 0.0 | 2.89 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.12 Other | | 0.05834 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107044 -393.00885 -393.00885 -62.589253 28.99839 -86.860839 -129.90531 -393.00885 0 107100 -393.00915 -393.00915 -3.3809492 4.7621801 -5.7245746 -9.180453 -393.00915 0 107200 -393.00917 -393.00917 3.5831428 10.61902 2.9734063 -2.8429976 -393.00917 0 107300 -393.00917 -393.00917 0.17091111 0.47863392 -0.5876888 0.62178821 -393.00917 0 107400 -393.00917 -393.00917 0.0098144804 0.054841656 0.024219388 -0.049617602 -393.00917 0 107478 -393.00917 -393.00917 0.0038850474 0.0026693298 0.0050173435 0.003968469 -393.00917 0 Loop time of 0.331902 on 1 procs for 434 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.008845868 -393.009168664 -393.009168664 Force two-norm initial, final = 0.199653 9.50225e-06 Force max component initial, final = 0.156301 6.03647e-06 Final line search alpha, max atom move = 1 6.03647e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24553 | 0.24553 | 0.24553 | 0.0 | 73.98 Neigh | 0.029832 | 0.029832 | 0.029832 | 0.0 | 8.99 Comm | 0.023851 | 0.023851 | 0.023851 | 0.0 | 7.19 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.13 Other | | 0.03219 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107478 -393.03329 -393.03329 -81.534122 46.688836 -120.45181 -170.83939 -393.03329 0 107500 -393.03379 -393.03379 4.9595531 19.657315 -11.801089 7.0224333 -393.03379 0 107600 -393.03385 -393.03385 -0.90153043 0.91035514 -0.88826784 -2.7266786 -393.03385 0 107700 -393.03385 -393.03385 0.042173817 -0.030533266 0.05410537 0.10294935 -393.03385 0 107800 -393.03385 -393.03385 0.0012025382 -0.0025425234 -0.0011842332 0.0073343713 -393.03385 0 107900 -393.03385 -393.03385 -0.00076492993 -0.00073892249 -0.00073916009 -0.00081670723 -393.03385 0 108000 -393.03385 -393.03385 7.4894438e-07 7.4045569e-07 1.1059286e-07 1.3957846e-06 -393.03385 0 108032 -393.03385 -393.03385 -8.8279514e-10 -1.1084069e-08 6.6182705e-09 1.8174127e-09 -393.03385 0 Loop time of 0.706199 on 1 procs for 554 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.033286274 -393.03384874 -393.03384874 Force two-norm initial, final = 0.268399 4.05116e-11 Force max component initial, final = 0.205532 1.3332e-11 Final line search alpha, max atom move = 1 1.3332e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59035 | 0.59035 | 0.59035 | 0.0 | 83.60 Neigh | 0.048964 | 0.048964 | 0.048964 | 0.0 | 6.93 Comm | 0.013477 | 0.013477 | 0.013477 | 0.0 | 1.91 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.08 Other | | 0.05273 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12983 ave 12983 max 12983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12983 Ave neighs/atom = 111.922 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108032 -393.06352 -393.06352 -75.287566 105.71117 -147.68174 -183.89213 -393.06352 0 108100 -393.06419 -393.06419 -8.8873851 -14.121368 -2.4128464 -10.127941 -393.06419 0 108200 -393.06421 -393.06421 -0.90573029 1.3435101 -4.4196316 0.35893069 -393.06421 0 108300 -393.06421 -393.06421 0.26422338 0.53781571 -0.27122594 0.52608036 -393.06421 0 108400 -393.06421 -393.06421 0.0009294939 -0.021384792 -0.01277563 0.036948903 -393.06421 0 108500 -393.06421 -393.06421 0.00010238093 2.8960593e-05 0.00022257811 5.5604091e-05 -393.06421 0 108600 -393.06421 -393.06421 -2.6190407e-06 -1.1924635e-06 -2.8770416e-06 -3.7876171e-06 -393.06421 0 108653 -393.06421 -393.06421 -2.0214021e-07 -1.1280991e-07 -1.5581153e-08 -4.7802958e-07 -393.06421 0 Loop time of 0.559733 on 1 procs for 621 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 = -393.063524338 -393.064209758 -393.064209758 Force two-norm initial, final = 0.321622 5.93486e-10 Force max component initial, final = 0.221207 5.7506e-10 Final line search alpha, max atom move = 1 5.7506e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43216 | 0.43216 | 0.43216 | 0.0 | 77.21 Neigh | 0.020451 | 0.020451 | 0.020451 | 0.0 | 3.65 Comm | 0.015237 | 0.015237 | 0.015237 | 0.0 | 2.72 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.11 Other | | 0.09117 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108653 -393.09494 -393.09494 -46.954743 191.80317 -166.78606 -165.88134 -393.09494 0 108700 -393.09554 -393.09554 3.2295472 2.0718514 2.8058558 4.8109345 -393.09554 0 108800 -393.09556 -393.09556 0.27354833 3.0916501 -1.5459475 -0.72505759 -393.09556 0 108900 -393.09556 -393.09556 0.073634809 -0.38945593 0.12245514 0.48790521 -393.09556 0 109000 -393.09556 -393.09556 0.0017792103 0.036175765 -0.20216101 0.17132287 -393.09556 0 109100 -393.09556 -393.09556 0.017406962 0.023833543 0.011084196 0.017303147 -393.09556 0 109200 -393.09556 -393.09556 0.00045670608 0.00033551593 0.00059604159 0.00043856071 -393.09556 0 109300 -393.09556 -393.09556 8.6200015e-08 5.2969397e-08 9.7808117e-08 1.0782253e-07 -393.09556 0 109382 -393.09556 -393.09556 -3.9303336e-10 2.1557277e-09 -2.8824501e-10 -3.0465828e-09 -393.09556 0 Loop time of 0.526204 on 1 procs for 729 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.094935504 -393.095560418 -393.095560418 Force two-norm initial, final = 0.373082 2.41975e-11 Force max component initial, final = 0.230696 5.44989e-12 Final line search alpha, max atom move = 1 5.44989e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43816 | 0.43816 | 0.43816 | 0.0 | 83.27 Neigh | 0.011287 | 0.011287 | 0.011287 | 0.0 | 2.14 Comm | 0.017671 | 0.017671 | 0.017671 | 0.0 | 3.36 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.15 Other | | 0.05816 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109382 -393.12143 -393.12143 -20.69358 248.98422 -179.51254 -131.55242 -393.12143 0 109400 -393.12184 -393.12184 0.84999388 0.10418484 -7.9416737 10.387471 -393.12184 0 109500 -393.12188 -393.12188 0.60187864 -0.78909037 1.6382219 0.95650434 -393.12188 0 109600 -393.12188 -393.12188 0.42263973 -0.011643556 0.6415348 0.63802796 -393.12188 0 109700 -393.12188 -393.12188 0.25624023 -0.029720335 0.10539946 0.69304157 -393.12188 0 109800 -393.12188 -393.12188 0.012237846 0.029303538 0.099355202 -0.091945202 -393.12188 0 109829 -393.12188 -393.12188 -0.012517003 -0.012631476 -0.016695161 -0.0082243723 -393.12188 0 Loop time of 0.321121 on 1 procs for 447 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 = -393.121429081 -393.12188095 -393.12188095 Force two-norm initial, final = 0.406341 2.91992e-05 Force max component initial, final = 0.299449 2.00834e-05 Final line search alpha, max atom move = 1 2.00834e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26214 | 0.26214 | 0.26214 | 0.0 | 81.63 Neigh | 0.012928 | 0.012928 | 0.012928 | 0.0 | 4.03 Comm | 0.010914 | 0.010914 | 0.010914 | 0.0 | 3.40 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.13 Other | | 0.03462 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13227 ave 13227 max 13227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13227 Ave neighs/atom = 114.026 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109829 -393.1376 -393.1376 -20.72678 227.29919 -194.98414 -94.495384 -393.1376 0 109900 -393.13785 -393.13785 9.2506792 17.944713 7.3657816 2.4415425 -393.13785 0 110000 -393.13785 -393.13785 -0.23419988 -0.059794822 -0.20006616 -0.44273866 -393.13785 0 110100 -393.13785 -393.13785 -0.01316361 -0.023244462 -0.015561083 -0.00068528582 -393.13785 0 110200 -393.13785 -393.13785 0.014925897 0.015730664 0.01524259 0.013804439 -393.13785 0 110300 -393.13785 -393.13785 3.5914814e-05 0.00014209163 -0.00010165478 6.730759e-05 -393.13785 0 110400 -393.13785 -393.13785 5.6479748e-06 -2.7184126e-06 2.0448782e-05 -7.8644447e-07 -393.13785 0 110500 -393.13785 -393.13785 3.2743511e-07 2.3224895e-07 2.6063827e-07 4.8941812e-07 -393.13785 0 110554 -393.13785 -393.13785 -1.8383006e-08 -6.7820262e-10 -5.0373281e-08 -4.0975328e-09 -393.13785 0 Loop time of 0.499487 on 1 procs for 725 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.137601526 -393.137854341 -393.137854341 Force two-norm initial, final = 0.379881 6.11313e-11 Force max component initial, final = 0.273358 6.05958e-11 Final line search alpha, max atom move = 1 6.05958e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42068 | 0.42068 | 0.42068 | 0.0 | 84.22 Neigh | 0.0071502 | 0.0071502 | 0.0071502 | 0.0 | 1.43 Comm | 0.016403 | 0.016403 | 0.016403 | 0.0 | 3.28 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.14 Other | | 0.05441 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110554 -393.13881 -393.13881 -22.509866 172.50928 -207.62347 -32.415407 -393.13881 0 110600 -393.1389 -393.1389 0.44563838 -0.22445333 3.7766542 -2.2152857 -393.1389 0 110700 -393.1389 -393.1389 -0.12371402 -0.030833285 0.66092203 -1.0012308 -393.1389 0 110800 -393.1389 -393.1389 1.1212801 1.266847 0.68766703 1.4093263 -393.1389 0 110900 -393.1389 -393.1389 -0.080411418 0.00048376751 -0.015066065 -0.22665196 -393.1389 0 111000 -393.1389 -393.1389 -0.01539416 -0.067568382 -0.0024677861 0.023853689 -393.1389 0 111100 -393.1389 -393.1389 -1.0035832e-05 2.9328068e-05 4.6359355e-07 -5.9899159e-05 -393.1389 0 111200 -393.1389 -393.1389 2.5342917e-08 5.0592611e-08 1.9537223e-07 -1.6993609e-07 -393.1389 0 111300 -393.1389 -393.1389 -1.3718585e-08 -4.4968134e-08 6.3057552e-09 -2.4933766e-09 -393.1389 0 111339 -393.1389 -393.1389 1.7419816e-08 1.960331e-08 1.3608071e-08 1.9048069e-08 -393.1389 0 Loop time of 0.698793 on 1 procs for 785 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 = -393.138814263 -393.138900404 -393.138900404 Force two-norm initial, final = 0.327245 3.69774e-11 Force max component initial, final = 0.249686 2.35672e-11 Final line search alpha, max atom move = 1 2.35672e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61968 | 0.61968 | 0.61968 | 0.0 | 88.68 Neigh | 0.0024159 | 0.0024159 | 0.0024159 | 0.0 | 0.35 Comm | 0.017067 | 0.017067 | 0.017067 | 0.0 | 2.44 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.11 Other | | 0.05874 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111339 -393.1211 -393.1211 14.056007 147.0936 -191.33926 86.413684 -393.1211 0 111400 -393.12133 -393.12133 -7.7764814 -9.5894071 -7.479148 -6.2608892 -393.12133 0 111500 -393.12133 -393.12133 0.88720178 2.0160064 0.0084214983 0.63717741 -393.12133 0 111600 -393.12133 -393.12133 0.38680818 0.93683457 0.46768115 -0.24409118 -393.12133 0 111700 -393.12133 -393.12133 0.12407445 0.1602301 0.69889696 -0.48690372 -393.12133 0 111800 -393.12133 -393.12133 0.030478093 -0.07210576 0.017232416 0.14630762 -393.12133 0 111888 -393.12133 -393.12133 0.013306726 0.021153912 0.0086678755 0.010098391 -393.12133 0 Loop time of 0.399862 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.121095495 -393.121332603 -393.121332603 Force two-norm initial, final = 0.311588 3.06991e-05 Force max component initial, final = 0.230096 2.5434e-05 Final line search alpha, max atom move = 1 2.5434e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33284 | 0.33284 | 0.33284 | 0.0 | 83.24 Neigh | 0.0090973 | 0.0090973 | 0.0090973 | 0.0 | 2.28 Comm | 0.013323 | 0.013323 | 0.013323 | 0.0 | 3.33 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.13 Other | | 0.04397 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111888 -393.08247 -393.08247 65.799826 116.83322 -160.45995 241.02621 -393.08247 0 111900 -393.08336 -393.08336 5.9437558 0.4875784 13.977976 3.3657134 -393.08336 0 112000 -393.08352 -393.08352 -0.38143604 -0.48738677 -0.46173036 -0.195191 -393.08352 0 112100 -393.08352 -393.08352 -0.18635062 -0.73724022 -0.62165777 0.79984613 -393.08352 0 112200 -393.08352 -393.08352 0.039488419 -0.18110378 0.36851291 -0.068943878 -393.08352 0 112300 -393.08352 -393.08352 0.031676179 0.017088559 -0.032348853 0.11028883 -393.08352 0 112400 -393.08352 -393.08352 0.054745642 0.16708244 0.044325499 -0.047171017 -393.08352 0 112500 -393.08352 -393.08352 -0.029441785 -0.035704827 -0.054530314 0.0019097847 -393.08352 0 112600 -393.08352 -393.08352 7.4854458e-05 -7.5253815e-06 -0.00035620148 0.00058829024 -393.08352 0 112700 -393.08352 -393.08352 2.6213722e-06 -9.3307705e-06 -1.0104819e-05 2.7299706e-05 -393.08352 0 112781 -393.08352 -393.08352 -4.331071e-09 1.7141585e-08 -5.1044121e-09 -2.5030386e-08 -393.08352 0 Loop time of 0.639691 on 1 procs for 893 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 = -393.082474865 -393.08352278 -393.08352278 Force two-norm initial, final = 0.389453 3.89884e-11 Force max component initial, final = 0.289854 3.00969e-11 Final line search alpha, max atom move = 1 3.00969e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52228 | 0.52228 | 0.52228 | 0.0 | 81.65 Neigh | 0.026602 | 0.026602 | 0.026602 | 0.0 | 4.16 Comm | 0.021733 | 0.021733 | 0.021733 | 0.0 | 3.40 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.13 Other | | 0.06805 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112781 -393.02425 -393.02425 121.45919 77.919064 -121.78664 408.24515 -393.02425 0 112800 -393.02655 -393.02655 11.210333 21.389994 2.3999449 9.84106 -393.02655 0 112900 -393.02679 -393.02679 -3.7506093 4.0233174 -3.8632781 -11.411867 -393.02679 0 113000 -393.02679 -393.02679 0.35644349 0.06699637 0.46523969 0.53709442 -393.02679 0 113100 -393.02679 -393.02679 0.1865379 0.42493341 -0.092388732 0.22706902 -393.02679 0 113200 -393.02679 -393.02679 -0.00049074645 0.084051483 0.026249321 -0.11177304 -393.02679 0 113300 -393.02679 -393.02679 0.076635497 0.098855715 0.083659189 0.047391587 -393.02679 0 113400 -393.02679 -393.02679 0.010484107 -0.046561342 -0.031960177 0.10997384 -393.02679 0 113500 -393.02679 -393.02679 -0.0013884965 0.010495197 0.0051581059 -0.019818792 -393.02679 0 113600 -393.02679 -393.02679 -0.0063787914 -0.003778954 -0.0086423634 -0.006715057 -393.02679 0 113700 -393.02679 -393.02679 -0.0016764867 -0.0020619675 -0.0016541372 -0.0013133554 -393.02679 0 113719 -393.02679 -393.02679 1.2988124e-05 1.5169208e-05 6.9776118e-05 -4.5980956e-05 -393.02679 0 Loop time of 0.921473 on 1 procs for 938 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 = -393.024249069 -393.026790212 -393.026790212 Force two-norm initial, final = 0.545362 3.32667e-07 Force max component initial, final = 0.490999 8.61042e-08 Final line search alpha, max atom move = 1 8.61042e-08 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74047 | 0.74047 | 0.74047 | 0.0 | 80.36 Neigh | 0.018372 | 0.018372 | 0.018372 | 0.0 | 1.99 Comm | 0.046305 | 0.046305 | 0.046305 | 0.0 | 5.03 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.10 Other | | 0.1152 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113719 -392.95169 -392.95169 185.50305 58.832408 -70.062778 567.73951 -392.95169 0 113800 -392.95605 -392.95605 -7.8481441 0.94596261 -14.449922 -10.040473 -392.95605 0 113900 -392.9561 -392.9561 1.7299818 0.94678598 6.2058954 -1.9627359 -392.9561 0 114000 -392.9561 -392.9561 0.40362248 -1.0491314 -0.27266602 2.5326649 -392.9561 0 114100 -392.9561 -392.9561 0.036907124 0.039922242 0.043660834 0.027138295 -392.9561 0 114200 -392.9561 -392.9561 9.2807691e-06 -0.00016531962 -3.4134492e-05 0.00022729642 -392.9561 0 114300 -392.9561 -392.9561 6.6022283e-08 -4.1859748e-08 -4.2746065e-08 2.8267266e-07 -392.9561 0 114327 -392.9561 -392.9561 -1.5637968e-09 6.4368443e-09 -2.2543198e-08 1.1414963e-08 -392.9561 0 Loop time of 0.470808 on 1 procs for 608 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 = -392.951688116 -392.956103943 -392.956103943 Force two-norm initial, final = 0.723675 3.37739e-11 Force max component initial, final = 0.682952 2.71285e-11 Final line search alpha, max atom move = 1 2.71285e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34501 | 0.34501 | 0.34501 | 0.0 | 73.28 Neigh | 0.049094 | 0.049094 | 0.049094 | 0.0 | 10.43 Comm | 0.031741 | 0.031741 | 0.031741 | 0.0 | 6.74 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.12 Other | | 0.0443 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114327 -392.87243 -392.87243 231.33303 40.485231 -24.55675 678.07061 -392.87243 0 114400 -392.87826 -392.87826 -5.1361795 36.762025 -18.83897 -33.331593 -392.87826 0 114500 -392.87833 -392.87833 1.7129583 3.0417695 1.3577605 0.7393448 -392.87833 0 114600 -392.87833 -392.87833 -0.089441885 -0.059323539 -0.071167646 -0.13783447 -392.87833 0 114700 -392.87833 -392.87833 0.00010417809 -0.00098839104 -0.0012803521 0.0025812775 -392.87833 0 114800 -392.87833 -392.87833 3.7069085e-07 8.1412024e-06 -8.7066972e-06 1.6775674e-06 -392.87833 0 114900 -392.87833 -392.87833 8.4377519e-09 9.1926807e-09 7.4772667e-09 8.6433083e-09 -392.87833 0 114926 -392.87833 -392.87833 -2.8981722e-09 -1.2442368e-08 -4.5473855e-09 8.2952373e-09 -392.87833 0 Loop time of 0.440488 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.872432593 -392.878333337 -392.878333337 Force two-norm initial, final = 0.853884 1.96816e-11 Force max component initial, final = 0.815911 1.49797e-11 Final line search alpha, max atom move = 1 1.49797e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3573 | 0.3573 | 0.3573 | 0.0 | 81.11 Neigh | 0.020471 | 0.020471 | 0.020471 | 0.0 | 4.65 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 3.41 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.13 Other | | 0.04698 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114926 -392.79307 -392.79307 246.25 11.791187 1.7032166 725.25558 -392.79307 0 115000 -392.79943 -392.79943 -14.139181 -24.360239 3.5260552 -21.58336 -392.79943 0 115100 -392.79953 -392.79953 -0.14696434 -1.3334045 0.94355066 -0.051039139 -392.79953 0 115200 -392.79953 -392.79953 0.056549243 0.11067735 -0.21178834 0.27075873 -392.79953 0 115300 -392.79953 -392.79953 -0.0042169996 0.010971166 -0.026727224 0.0031050596 -392.79953 0 115400 -392.79953 -392.79953 -0.0030325406 -0.00086326815 -0.0049844955 -0.003249858 -392.79953 0 115500 -392.79953 -392.79953 -6.7382307e-05 -6.6830325e-05 -8.9581223e-05 -4.5735373e-05 -392.79953 0 115600 -392.79953 -392.79953 -6.154044e-07 -9.3782127e-06 1.8644931e-05 -1.1112932e-05 -392.79953 0 115693 -392.79953 -392.79953 2.5399451e-09 1.1842984e-08 -4.8278151e-08 4.4055002e-08 -392.79953 0 Loop time of 0.654554 on 1 procs for 767 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 = -392.79307243 -392.79953149 -392.79953149 Force two-norm initial, final = 0.90997 8.21935e-11 Force max component initial, final = 0.873013 5.81371e-11 Final line search alpha, max atom move = 1 5.81371e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48803 | 0.48803 | 0.48803 | 0.0 | 74.56 Neigh | 0.075105 | 0.075105 | 0.075105 | 0.0 | 11.47 Comm | 0.031434 | 0.031434 | 0.031434 | 0.0 | 4.80 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.11 Other | | 0.05911 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115693 -392.71756 -392.71756 235.7781 -18.405468 8.1149151 717.62486 -392.71756 0 115700 -392.72184 -392.72184 5.6194279 19.476297 70.446232 -73.064245 -392.72184 0 115800 -392.72361 -392.72361 6.6923332 6.1489965 3.88572 10.042283 -392.72361 0 115900 -392.7237 -392.7237 -0.36615202 -1.7141407 0.88298011 -0.26729545 -392.7237 0 116000 -392.7237 -392.7237 -0.49667601 -1.5570646 0.011735125 0.055301406 -392.7237 0 116100 -392.7237 -392.7237 0.0072097199 0.1112773 0.032950809 -0.12259895 -392.7237 0 116167 -392.7237 -392.7237 -2.5833629e-05 7.1559403e-05 -0.00017798544 2.8925151e-05 -392.7237 0 Loop time of 0.372361 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.717555802 -392.723704772 -392.723704772 Force two-norm initial, final = 0.899781 6.7561e-07 Force max component initial, final = 0.864178 2.14415e-07 Final line search alpha, max atom move = 1 2.14415e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27745 | 0.27745 | 0.27745 | 0.0 | 74.51 Neigh | 0.04379 | 0.04379 | 0.04379 | 0.0 | 11.76 Comm | 0.013907 | 0.013907 | 0.013907 | 0.0 | 3.73 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.12 Other | | 0.03667 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13186 Ave neighs/atom = 113.672 Neighbor list builds = 123 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116167 -392.648 -392.648 215.95264 -44.018863 13.975813 677.90096 -392.648 0 116200 -392.65304 -392.65304 51.484914 -16.507754 171.8411 -0.87859868 -392.65304 0 116300 -392.65339 -392.65339 -8.4199582 9.5629212 -34.95399 0.13119406 -392.65339 0 116400 -392.6534 -392.6534 0.54990239 0.73895259 0.93322766 -0.022473084 -392.6534 0 116500 -392.6534 -392.6534 0.11931969 0.042282086 0.41485982 -0.099182822 -392.6534 0 116600 -392.6534 -392.6534 -0.38535697 0.025905464 -0.71792818 -0.46404819 -392.6534 0 116700 -392.6534 -392.6534 -0.074790978 -0.041536414 -0.10681101 -0.076025512 -392.6534 0 116800 -392.6534 -392.6534 -0.085919225 -0.25699496 0.082526845 -0.083289561 -392.6534 0 116900 -392.6534 -392.6534 0.023112015 0.0047778173 -0.027079808 0.091638036 -392.6534 0 116913 -392.6534 -392.6534 -0.062331032 -0.046049049 -0.09096791 -0.049976137 -392.6534 0 Loop time of 0.664055 on 1 procs for 746 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 = -392.647996139 -392.653398969 -392.653398969 Force two-norm initial, final = 0.850805 0.000137196 Force max component initial, final = 0.816668 0.000109627 Final line search alpha, max atom move = 1 0.000109627 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53559 | 0.53559 | 0.53559 | 0.0 | 80.66 Neigh | 0.032101 | 0.032101 | 0.032101 | 0.0 | 4.83 Comm | 0.019602 | 0.019602 | 0.019602 | 0.0 | 2.95 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.11 Other | | 0.07583 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116913 -392.58574 -392.58574 193.85379 -57.137528 21.882255 616.81664 -392.58574 0 117000 -392.59012 -392.59012 -15.218464 -0.016401259 -37.421801 -8.2171895 -392.59012 0 117100 -392.59016 -392.59016 0.054279228 1.1345457 -2.0739977 1.1022896 -392.59016 0 117200 -392.59016 -392.59016 -0.32519651 -0.23206828 -0.43712744 -0.30639379 -392.59016 0 117300 -392.59016 -392.59016 -0.0021077267 0.0040751769 0.032867634 -0.043265991 -392.59016 0 117400 -392.59016 -392.59016 0.0047324517 0.016384217 -0.0010926593 -0.001094203 -392.59016 0 117500 -392.59016 -392.59016 3.4624393e-05 0.0023651929 -0.0010822751 -0.0011790446 -392.59016 0 117600 -392.59016 -392.59016 -4.1634919e-05 -0.00032012105 1.6471382e-05 0.00017874491 -392.59016 0 117700 -392.59016 -392.59016 3.0438732e-09 8.8825189e-09 1.0892521e-08 -1.064342e-08 -392.59016 0 117720 -392.59016 -392.59016 -2.5468855e-07 -1.9448818e-07 -1.4347442e-07 -4.2610305e-07 -392.59016 0 Loop time of 0.656652 on 1 procs for 807 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 = -392.585736368 -392.590155922 -392.590155922 Force two-norm initial, final = 0.775557 5.91226e-10 Force max component initial, final = 0.743363 5.13463e-10 Final line search alpha, max atom move = 1 5.13463e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54108 | 0.54108 | 0.54108 | 0.0 | 82.40 Neigh | 0.025142 | 0.025142 | 0.025142 | 0.0 | 3.83 Comm | 0.020446 | 0.020446 | 0.020446 | 0.0 | 3.11 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.13 Other | | 0.069 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117720 -392.53116 -392.53116 154.26454 -85.093422 29.856969 518.03008 -392.53116 0 117800 -392.53425 -392.53425 22.588734 36.833151 26.364777 4.5682726 -392.53425 0 117900 -392.53431 -392.53431 -0.27103318 -2.1046151 1.5377739 -0.2462584 -392.53431 0 118000 -392.53431 -392.53431 1.362371 1.9972943 1.2068499 0.88296868 -392.53431 0 118100 -392.53431 -392.53431 0.030960214 0.028317868 -0.097188517 0.16175129 -392.53431 0 118200 -392.53431 -392.53431 0.00036221688 0.011158612 -0.009209642 -0.00086231911 -392.53431 0 118239 -392.53431 -392.53431 0.0011409586 0.0013684504 0.0015233309 0.0005310945 -392.53431 0 Loop time of 0.533469 on 1 procs for 519 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 = -392.531155336 -392.53430773 -392.53430773 Force two-norm initial, final = 0.658272 3.35032e-06 Force max component initial, final = 0.624529 1.83689e-06 Final line search alpha, max atom move = 1 1.83689e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3666 | 0.3666 | 0.3666 | 0.0 | 68.72 Neigh | 0.080044 | 0.080044 | 0.080044 | 0.0 | 15.00 Comm | 0.030252 | 0.030252 | 0.030252 | 0.0 | 5.67 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.09 Other | | 0.05595 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118239 -392.48351 -392.48351 127.80369 -74.636799 32.176855 425.87102 -392.48351 0 118300 -392.48564 -392.48564 -5.6518534 -0.81088341 7.350027 -23.494704 -392.48564 0 118400 -392.48571 -392.48571 -2.0979789 -2.4339429 -1.9898786 -1.8701152 -392.48571 0 118500 -392.48571 -392.48571 -0.1515673 0.24710299 -0.57972235 -0.12208252 -392.48571 0 118600 -392.48571 -392.48571 0.0013046075 0.039599236 -0.013953325 -0.021732088 -392.48571 0 118700 -392.48571 -392.48571 0.023205277 0.0059698259 0.033058492 0.030587513 -392.48571 0 118800 -392.48571 -392.48571 0.009334645 0.0098394269 0.0077664366 0.010398072 -392.48571 0 118900 -392.48571 -392.48571 0.002991745 0.0039860752 0.0026528283 0.0023363315 -392.48571 0 118941 -392.48571 -392.48571 -0.0003984527 -0.00022207219 -0.00044511087 -0.00052817504 -392.48571 0 Loop time of 0.597679 on 1 procs for 702 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.483510763 -392.485713326 -392.485713326 Force two-norm initial, final = 0.54362 9.35877e-07 Force max component initial, final = 0.513569 6.36901e-07 Final line search alpha, max atom move = 1 6.36901e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4637 | 0.4637 | 0.4637 | 0.0 | 77.58 Neigh | 0.059382 | 0.059382 | 0.059382 | 0.0 | 9.94 Comm | 0.018313 | 0.018313 | 0.018313 | 0.0 | 3.06 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.12 Other | | 0.05546 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13121 ave 13121 max 13121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13121 Ave neighs/atom = 113.112 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118941 -392.44422 -392.44422 118.41986 -26.900757 30.173688 351.98666 -392.44422 0 119000 -392.44574 -392.44574 -2.4050871 6.9484876 -25.475225 11.311476 -392.44574 0 119100 -392.44576 -392.44576 -0.083541812 -2.3647714 1.2613552 0.85279079 -392.44576 0 119200 -392.44576 -392.44576 0.015349233 -0.0073866572 -0.018179144 0.0716135 -392.44576 0 119300 -392.44576 -392.44576 -0.0030998548 -0.0032694741 -0.0031896843 -0.0028404058 -392.44576 0 119400 -392.44576 -392.44576 1.3151614e-06 2.578054e-06 -5.1817515e-06 6.5491816e-06 -392.44576 0 119500 -392.44576 -392.44576 -7.5513099e-10 -2.5436479e-07 -2.2866745e-08 2.7496614e-07 -392.44576 0 119506 -392.44576 -392.44576 9.88504e-09 -1.0480596e-08 1.6043145e-08 2.4092571e-08 -392.44576 0 Loop time of 0.382039 on 1 procs for 565 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 = -392.444216951 -392.445760026 -392.445760026 Force two-norm initial, final = 0.444934 5.14048e-11 Force max component initial, final = 0.424573 2.90604e-11 Final line search alpha, max atom move = 1 2.90604e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30622 | 0.30622 | 0.30622 | 0.0 | 80.16 Neigh | 0.02189 | 0.02189 | 0.02189 | 0.0 | 5.73 Comm | 0.013327 | 0.013327 | 0.013327 | 0.0 | 3.49 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.13 Other | | 0.03999 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13120 ave 13120 max 13120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13120 Ave neighs/atom = 113.103 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119506 -392.41478 -392.41478 104.86108 9.6930934 28.940432 275.94971 -392.41478 0 119600 -392.41574 -392.41574 -2.7405688 -2.8546536 -2.4121362 -2.9549167 -392.41574 0 119700 -392.41575 -392.41575 0.39953894 0.56388423 0.546351 0.088381598 -392.41575 0 119800 -392.41575 -392.41575 0.43183045 -0.52462583 0.83375087 0.98636631 -392.41575 0 119900 -392.41575 -392.41575 0.20180963 0.38460188 -0.015447312 0.23627431 -392.41575 0 119999 -392.41575 -392.41575 -0.017581832 -0.076457097 0.0052972237 0.018414378 -392.41575 0 Loop time of 0.55636 on 1 procs for 493 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 = -392.41477847 -392.415747157 -392.415747157 Force two-norm initial, final = 0.348654 9.69447e-05 Force max component initial, final = 0.332932 9.22645e-05 Final line search alpha, max atom move = 1 9.22645e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47983 | 0.47983 | 0.47983 | 0.0 | 86.24 Neigh | 0.020962 | 0.020962 | 0.020962 | 0.0 | 3.77 Comm | 0.013427 | 0.013427 | 0.013427 | 0.0 | 2.41 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.09 Other | | 0.04158 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13110 Ave neighs/atom = 113.017 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119999 -392.39555 -392.39555 78.944324 20.189752 24.849579 191.79364 -392.39555 0 120000 -392.39557 -392.39557 -50.139239 -72.929687 -70.31426 -7.1737694 -392.39557 0 120100 -392.39603 -392.39603 0.1176712 -0.27050736 0.67976117 -0.056240199 -392.39603 0 120200 -392.39603 -392.39603 0.25972758 0.38228454 1.0202392 -0.62334098 -392.39603 0 120300 -392.39603 -392.39603 0.26860066 -0.0019348792 0.70639495 0.1013419 -392.39603 0 120400 -392.39603 -392.39603 0.037998093 0.13167075 -0.07807819 0.060401717 -392.39603 0 120500 -392.39603 -392.39603 -0.087382367 -0.13287004 -0.03273335 -0.096543715 -392.39603 0 120600 -392.39603 -392.39603 0.0011290037 0.0062027409 -0.018274624 0.015458894 -392.39603 0 120700 -392.39603 -392.39603 0.0032391622 0.02118683 -0.014374788 0.0029054448 -392.39603 0 120800 -392.39603 -392.39603 -4.2874879e-05 2.022969e-05 -0.00010776739 -4.1086939e-05 -392.39603 0 120900 -392.39603 -392.39603 -1.3711359e-06 2.6180749e-06 3.4873869e-06 -1.021887e-05 -392.39603 0 121000 -392.39603 -392.39603 -1.7991061e-10 -1.4577544e-09 -1.2118704e-10 1.0392096e-09 -392.39603 0 121053 -392.39603 -392.39603 5.6906848e-10 1.6172904e-09 -1.116338e-09 1.206253e-09 -392.39603 0 Loop time of 0.897461 on 1 procs for 1054 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.395551992 -392.396028451 -392.396028451 Force two-norm initial, final = 0.243955 5.01029e-12 Force max component initial, final = 0.231445 1.95193e-12 Final line search alpha, max atom move = 1 1.95193e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72429 | 0.72429 | 0.72429 | 0.0 | 80.70 Neigh | 0.030801 | 0.030801 | 0.030801 | 0.0 | 3.43 Comm | 0.032639 | 0.032639 | 0.032639 | 0.0 | 3.64 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.03 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.11 Other | | 0.1085 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13105 ave 13105 max 13105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13105 Ave neighs/atom = 112.974 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121053 -392.38599 -392.38599 40.240824 7.3444504 13.811477 99.566544 -392.38599 0 121100 -392.38612 -392.38612 1.2581148 3.1331443 -0.34955388 0.99075388 -392.38612 0 121200 -392.38612 -392.38612 -0.35002505 -0.46483208 -0.046605898 -0.53863718 -392.38612 0 121300 -392.38612 -392.38612 -0.44415591 -0.48191064 -1.051441 0.20088387 -392.38612 0 121400 -392.38612 -392.38612 -0.06433421 -0.023256563 -0.43072322 0.26097716 -392.38612 0 121500 -392.38612 -392.38612 -0.0021721452 -3.5359891e-05 0.0033104562 -0.0097915321 -392.38612 0 121600 -392.38612 -392.38612 -0.0045796808 -0.0032528702 -0.0053106787 -0.0051754934 -392.38612 0 121700 -392.38612 -392.38612 -0.00083494873 -0.0023018657 -0.00040987852 0.00020689799 -392.38612 0 121800 -392.38612 -392.38612 0.00023169362 -0.00010158634 3.1991223e-05 0.00076467598 -392.38612 0 121900 -392.38612 -392.38612 -8.5993625e-09 1.5914213e-07 -1.0007063e-07 -8.4869594e-08 -392.38612 0 121997 -392.38612 -392.38612 -1.2479531e-09 -1.0755968e-09 -3.7888803e-09 1.1206178e-09 -392.38612 0 Loop time of 1.01349 on 1 procs for 944 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 = -392.38598948 -392.386123155 -392.386123155 Force two-norm initial, final = 0.126529 6.7413e-12 Force max component initial, final = 0.120169 4.5732e-12 Final line search alpha, max atom move = 1 4.5732e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80583 | 0.80583 | 0.80583 | 0.0 | 79.51 Neigh | 0.022159 | 0.022159 | 0.022159 | 0.0 | 2.19 Comm | 0.036878 | 0.036878 | 0.036878 | 0.0 | 3.64 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.09 Other | | 0.1475 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121997 -392.3854 -392.3854 3.2642996 2.3239446 -1.6612647 9.130219 -392.3854 0 122000 -392.38541 -392.38541 15.643398 -1.815246 10.612624 38.132817 -392.38541 0 122100 -392.38541 -392.38541 -0.27342248 0.0092305064 -0.28904248 -0.54045545 -392.38541 0 122200 -392.38541 -392.38541 0.029126506 0.02093011 0.018221712 0.048227696 -392.38541 0 122300 -392.38541 -392.38541 -0.015004508 -0.02086029 0.068352744 -0.092505978 -392.38541 0 122400 -392.38541 -392.38541 -0.00096723814 0.0053782425 -0.01824235 0.0099623935 -392.38541 0 122408 -392.38541 -392.38541 -0.011447826 -0.011665109 -0.014353139 -0.0083252287 -392.38541 0 Loop time of 0.329913 on 1 procs for 411 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 = -392.385403353 -392.385410468 -392.385410468 Force two-norm initial, final = 0.0141936 2.46458e-05 Force max component initial, final = 0.0110203 1.73247e-05 Final line search alpha, max atom move = 1 1.73247e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27552 | 0.27552 | 0.27552 | 0.0 | 83.51 Neigh | 0.0026579 | 0.0026579 | 0.0026579 | 0.0 | 0.81 Comm | 0.0084476 | 0.0084476 | 0.0084476 | 0.0 | 2.56 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.10 Other | | 0.04287 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13097 ave 13097 max 13097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13097 Ave neighs/atom = 112.905 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122408 -392.39378 -392.39378 -32.418098 0.76011282 -17.361348 -80.65306 -392.39378 0 122500 -392.39388 -392.39388 -0.075207371 -0.013729845 0.0074878604 -0.21938013 -392.39388 0 122600 -392.39388 -392.39388 -0.11018185 0.047343196 -0.17169415 -0.20619459 -392.39388 0 122700 -392.39388 -392.39388 -0.10073716 -0.038726691 -0.17212256 -0.09136224 -392.39388 0 122800 -392.39388 -392.39388 -0.0012796413 0.0022899288 0.0012072407 -0.0073360933 -392.39388 0 122900 -392.39388 -392.39388 -3.8472718e-05 -3.3400861e-05 -3.3211139e-05 -4.8806155e-05 -392.39388 0 122914 -392.39388 -392.39388 -5.0091777e-05 -1.3852766e-05 -5.9322168e-05 -7.7100398e-05 -392.39388 0 Loop time of 0.306 on 1 procs for 506 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.393780524 -392.393877211 -392.393877211 Force two-norm initial, final = 0.103802 1.18891e-07 Force max component initial, final = 0.0973502 9.30614e-08 Final line search alpha, max atom move = 1 9.30614e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2566 | 0.2566 | 0.2566 | 0.0 | 83.86 Neigh | 0.0072114 | 0.0072114 | 0.0072114 | 0.0 | 2.36 Comm | 0.010145 | 0.010145 | 0.010145 | 0.0 | 3.32 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.13 Other | | 0.03158 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13093 ave 13093 max 13093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13093 Ave neighs/atom = 112.871 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122914 -392.41176 -392.41176 -72.58597 -14.360058 -29.004052 -174.3938 -392.41176 0 123000 -392.41217 -392.41217 -0.44132222 -6.1475368 3.9440706 0.87949955 -392.41217 0 123100 -392.41217 -392.41217 1.1434178 1.2636409 0.52122322 1.6453893 -392.41217 0 123200 -392.41218 -392.41218 -0.76959927 -0.92960166 -0.36722227 -1.0119739 -392.41218 0 123300 -392.41218 -392.41218 0.018412465 0.067089528 0.13239168 -0.14424382 -392.41218 0 123400 -392.41218 -392.41218 0.00034664761 0.0010215235 -0.00051762016 0.00053603944 -392.41218 0 123500 -392.41218 -392.41218 0.00011984502 0.0002194797 -8.8950983e-06 0.00014895045 -392.41218 0 123600 -392.41218 -392.41218 3.0005194e-07 -4.8972162e-06 5.0947989e-06 7.0257318e-07 -392.41218 0 123700 -392.41218 -392.41218 -1.7788742e-07 -2.0092838e-07 -1.531937e-07 -1.7954017e-07 -392.41218 0 123800 -392.41218 -392.41218 1.7278146e-09 -4.2346551e-09 5.9309866e-09 3.4871124e-09 -392.41218 0 123831 -392.41218 -392.41218 -9.7479113e-10 -2.1996239e-09 -3.5293246e-09 2.8045752e-09 -392.41218 0 Loop time of 0.754154 on 1 procs for 917 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 = -392.411763038 -392.412175238 -392.412175238 Force two-norm initial, final = 0.222289 9.55762e-12 Force max component initial, final = 0.210484 4.25917e-12 Final line search alpha, max atom move = 1 4.25917e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62289 | 0.62289 | 0.62289 | 0.0 | 82.59 Neigh | 0.020997 | 0.020997 | 0.020997 | 0.0 | 2.78 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 2.74 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.03 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.12 Other | | 0.08854 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123831 -392.44008 -392.44008 -101.65729 -10.366847 -33.478598 -261.12642 -392.44008 0 123900 -392.44094 -392.44094 -18.855666 -13.993288 -21.575609 -20.998101 -392.44094 0 124000 -392.44097 -392.44097 2.0214954 1.8937921 1.4731793 2.6975148 -392.44097 0 124100 -392.44098 -392.44098 -0.48430162 -0.23105506 -0.24412157 -0.97772823 -392.44098 0 124200 -392.44098 -392.44098 -0.0036579283 -0.0064292918 0.032723316 -0.037267809 -392.44098 0 124300 -392.44098 -392.44098 -0.013131958 -0.013965452 -0.035883225 0.010452803 -392.44098 0 124400 -392.44098 -392.44098 -6.4869745e-05 -0.00017366415 0.00050036016 -0.00052130525 -392.44098 0 124500 -392.44098 -392.44098 1.2560868e-06 -6.6756239e-06 1.571895e-05 -5.2750653e-06 -392.44098 0 124600 -392.44098 -392.44098 1.2374262e-08 -9.5958465e-08 -1.636452e-07 2.9672645e-07 -392.44098 0 124618 -392.44098 -392.44098 3.2741224e-09 -1.6098737e-09 -2.0931178e-09 1.3525359e-08 -392.44098 0 Loop time of 0.608236 on 1 procs for 787 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 = -392.440078838 -392.44097721 -392.44097721 Force two-norm initial, final = 0.329979 1.87208e-11 Force max component initial, final = 0.31512 1.63218e-11 Final line search alpha, max atom move = 1 1.63218e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47277 | 0.47277 | 0.47277 | 0.0 | 77.73 Neigh | 0.045093 | 0.045093 | 0.045093 | 0.0 | 7.41 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 3.19 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.11 Other | | 0.07012 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13110 Ave neighs/atom = 113.017 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124618 -392.47873 -392.47873 -117.86816 19.018074 -34.592365 -338.03019 -392.47873 0 124700 -392.48019 -392.48019 -6.7808261 -9.157292 -7.0556519 -4.1295345 -392.48019 0 124800 -392.4802 -392.4802 0.12452019 -1.7803172 -0.92232987 3.0762076 -392.4802 0 124900 -392.4802 -392.4802 0.059508931 0.05222692 -0.18750367 0.31380354 -392.4802 0 125000 -392.4802 -392.4802 -0.00063433701 -0.011446196 0.0076418132 0.0019013716 -392.4802 0 125100 -392.4802 -392.4802 4.4253675e-06 5.4044683e-05 -5.0882242e-05 1.0113662e-05 -392.4802 0 125200 -392.4802 -392.4802 6.7910666e-08 6.0747316e-08 8.4525095e-08 5.8459588e-08 -392.4802 0 125300 -392.4802 -392.4802 5.5001756e-10 6.6746958e-09 -1.0916847e-08 5.8922039e-09 -392.4802 0 125339 -392.4802 -392.4802 8.1167463e-10 -3.1175552e-10 2.6464212e-10 2.4821373e-09 -392.4802 0 Loop time of 0.479813 on 1 procs for 721 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 = -392.478730145 -392.480203405 -392.480203405 Force two-norm initial, final = 0.425977 4.11959e-12 Force max component initial, final = 0.407843 2.99482e-12 Final line search alpha, max atom move = 1 2.99482e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38945 | 0.38945 | 0.38945 | 0.0 | 81.17 Neigh | 0.025574 | 0.025574 | 0.025574 | 0.0 | 5.33 Comm | 0.016132 | 0.016132 | 0.016132 | 0.0 | 3.36 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.12 Other | | 0.04794 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13121 ave 13121 max 13121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13121 Ave neighs/atom = 113.112 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125339 -392.52667 -392.52667 -125.59775 64.882629 -36.049649 -405.62623 -392.52667 0 125400 -392.5287 -392.5287 9.4602797 6.8996674 11.386662 10.09451 -392.5287 0 125500 -392.52875 -392.52875 -0.12837168 3.2343163 -4.2706173 0.65118591 -392.52875 0 125600 -392.52875 -392.52875 -0.38809809 -0.32486307 -0.38348106 -0.45595015 -392.52875 0 125700 -392.52875 -392.52875 -0.26568848 -0.028401254 -0.7453645 -0.023299687 -392.52875 0 125800 -392.52875 -392.52875 -0.20613629 -0.1043424 -0.22351097 -0.2905555 -392.52875 0 125900 -392.52875 -392.52875 0.12322027 0.17999061 0.080598328 0.10907188 -392.52875 0 126000 -392.52875 -392.52875 -0.015380548 -0.0095709741 -0.021223972 -0.015346699 -392.52875 0 126100 -392.52875 -392.52875 0.00077820726 0.0037390459 -0.0029494283 0.0015450042 -392.52875 0 126200 -392.52875 -392.52875 1.476394e-05 1.6636948e-05 1.5370117e-05 1.2284754e-05 -392.52875 0 126227 -392.52875 -392.52875 4.3299737e-06 2.0280617e-06 6.3819948e-06 4.5798646e-06 -392.52875 0 Loop time of 0.623259 on 1 procs for 888 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 = -392.526665405 -392.528754285 -392.528754285 Force two-norm initial, final = 0.51546 9.81984e-09 Force max component initial, final = 0.489286 7.69687e-09 Final line search alpha, max atom move = 1 7.69687e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51251 | 0.51251 | 0.51251 | 0.0 | 82.23 Neigh | 0.022 | 0.022 | 0.022 | 0.0 | 3.53 Comm | 0.019338 | 0.019338 | 0.019338 | 0.0 | 3.10 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.12 Other | | 0.06848 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126227 -392.58226 -392.58226 -139.31204 89.922604 -35.415026 -472.44368 -392.58226 0 126300 -392.58502 -392.58502 4.373778 -10.551882 12.824642 10.848574 -392.58502 0 126400 -392.58508 -392.58508 0.074051296 0.67868357 0.10813387 -0.56466354 -392.58508 0 126500 -392.58508 -392.58508 0.26806046 0.96943469 1.389899 -1.5551523 -392.58508 0 126600 -392.58508 -392.58508 0.024125415 -0.1826525 0.13460239 0.12042635 -392.58508 0 126700 -392.58508 -392.58508 0.018886165 -0.019576291 0.010954812 0.065279973 -392.58508 0 126800 -392.58508 -392.58508 -0.00096693159 -0.0019705368 -0.0012437638 0.00031350581 -392.58508 0 126900 -392.58508 -392.58508 -0.00096079718 -0.00012309068 -0.00035676503 -0.0024025358 -392.58508 0 Loop time of 0.477963 on 1 procs for 673 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 = -392.582259804 -392.585076792 -392.585076792 Force two-norm initial, final = 0.602292 3.09922e-06 Force max component initial, final = 0.569744 2.89761e-06 Final line search alpha, max atom move = 1 2.89761e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37517 | 0.37517 | 0.37517 | 0.0 | 78.49 Neigh | 0.025148 | 0.025148 | 0.025148 | 0.0 | 5.26 Comm | 0.029825 | 0.029825 | 0.029825 | 0.0 | 6.24 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.12 Other | | 0.04712 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126900 -392.645 -392.645 -176.15415 57.618295 -29.578264 -556.50248 -392.645 0 127000 -392.64884 -392.64884 2.2469919 2.8014681 -2.8504511 6.7899588 -392.64884 0 127100 -392.64886 -392.64886 -0.18323413 -0.20377773 0.28030068 -0.62622532 -392.64886 0 127200 -392.64886 -392.64886 -0.064519872 0.16711751 -0.099684454 -0.26099267 -392.64886 0 127300 -392.64886 -392.64886 0.034608427 0.0086378448 0.0085574316 0.086630005 -392.64886 0 127400 -392.64886 -392.64886 -0.0025377579 -0.0018740933 -0.0031434419 -0.0025957384 -392.64886 0 127500 -392.64886 -392.64886 0.00037925105 0.0005054615 0.00013581106 0.00049648058 -392.64886 0 127600 -392.64886 -392.64886 -6.4530203e-08 -8.5182498e-07 8.822087e-07 -2.2397433e-07 -392.64886 0 127664 -392.64886 -392.64886 -3.3116717e-08 -5.2346805e-08 -4.7651368e-08 6.4802218e-10 -392.64886 0 Loop time of 0.620678 on 1 procs for 764 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 = -392.644999007 -392.648861332 -392.648861332 Force two-norm initial, final = 0.699551 1.22428e-10 Force max component initial, final = 0.670934 6.30803e-11 Final line search alpha, max atom move = 1 6.30803e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47211 | 0.47211 | 0.47211 | 0.0 | 76.06 Neigh | 0.032189 | 0.032189 | 0.032189 | 0.0 | 5.19 Comm | 0.018308 | 0.018308 | 0.018308 | 0.0 | 2.95 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.10 Other | | 0.09731 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127664 -392.71522 -392.71522 -206.45484 38.000524 -21.129152 -636.23588 -392.71522 0 127700 -392.71989 -392.71989 -12.019453 18.889078 -15.744322 -39.203117 -392.71989 0 127800 -392.72017 -392.72017 0.068843303 -24.873632 -3.7392391 28.819401 -392.72017 0 127900 -392.72018 -392.72018 1.6525771 1.573092 -0.86285995 4.2474992 -392.72018 0 128000 -392.72018 -392.72018 0.19933811 -0.072526936 0.59489155 0.075649728 -392.72018 0 128100 -392.72018 -392.72018 -0.032657364 -0.046168406 -0.03595959 -0.015844097 -392.72018 0 128200 -392.72018 -392.72018 -2.7901486e-05 -5.5537146e-07 -2.2937695e-06 -8.0855318e-05 -392.72018 0 128300 -392.72018 -392.72018 -6.199499e-07 3.6490602e-06 -8.8969922e-06 3.3880823e-06 -392.72018 0 128400 -392.72018 -392.72018 -3.1404577e-08 -3.9545877e-08 -1.0711258e-08 -4.3956595e-08 -392.72018 0 128475 -392.72018 -392.72018 1.517385e-08 1.9028307e-08 1.6636231e-08 9.8570116e-09 -392.72018 0 Loop time of 0.570088 on 1 procs for 811 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 = -392.715218478 -392.720175898 -392.720175898 Force two-norm initial, final = 0.794958 3.36509e-11 Force max component initial, final = 0.766814 2.29212e-11 Final line search alpha, max atom move = 1 2.29212e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47046 | 0.47046 | 0.47046 | 0.0 | 82.52 Neigh | 0.024662 | 0.024662 | 0.024662 | 0.0 | 4.33 Comm | 0.018472 | 0.018472 | 0.018472 | 0.0 | 3.24 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.12 Other | | 0.05564 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128475 -392.79239 -392.79239 -234.37342 9.9355604 -15.218278 -697.83755 -392.79239 0 128500 -392.79774 -392.79774 53.64766 87.431528 -77.337974 150.84943 -392.79774 0 128600 -392.79835 -392.79835 2.2967437 -6.9868649 28.630592 -14.753496 -392.79835 0 128700 -392.79836 -392.79836 0.013064211 0.34446666 0.1271609 -0.43243493 -392.79836 0 128800 -392.79836 -392.79836 -0.16829475 -0.12055215 -0.22465189 -0.1596802 -392.79836 0 128882 -392.79836 -392.79836 -0.00077061227 -0.00036707497 -0.0025655621 0.00062080024 -392.79836 0 Loop time of 0.394841 on 1 procs for 407 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 = -392.792390727 -392.798356056 -392.798356056 Force two-norm initial, final = 0.86932 1.22153e-05 Force max component initial, final = 0.840745 3.55642e-06 Final line search alpha, max atom move = 1 3.55642e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30628 | 0.30628 | 0.30628 | 0.0 | 77.57 Neigh | 0.038558 | 0.038558 | 0.038558 | 0.0 | 9.77 Comm | 0.0099816 | 0.0099816 | 0.0099816 | 0.0 | 2.53 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.09 Other | | 0.03961 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128882 -392.87499 -392.87499 -247.96535 -16.223754 -8.5894036 -719.08289 -392.87499 0 128900 -392.88056 -392.88056 19.58771 39.826877 -2.6837412 21.619995 -392.88056 0 129000 -392.88137 -392.88137 6.2276102 6.6472703 5.8746206 6.1609397 -392.88137 0 129100 -392.88138 -392.88138 0.4293282 0.94944975 1.3683382 -1.0298034 -392.88138 0 129200 -392.88138 -392.88138 0.35978742 0.23707602 0.48883147 0.35345475 -392.88138 0 129300 -392.88138 -392.88138 0.34496476 -0.26923621 0.88222618 0.42190431 -392.88138 0 129400 -392.88138 -392.88138 0.14928536 0.11242951 0.18693358 0.14849299 -392.88138 0 129500 -392.88138 -392.88138 0.21857017 0.12329421 0.022386641 0.51002965 -392.88138 0 129600 -392.88138 -392.88138 -0.064192684 -0.013757146 -0.15124143 -0.027579472 -392.88138 0 129700 -392.88138 -392.88138 -0.0045289607 0.019432313 -0.036554554 0.0035353585 -392.88138 0 129800 -392.88138 -392.88138 -9.2045989e-05 -0.00010239051 -0.00011524554 -5.8501921e-05 -392.88138 0 129900 -392.88138 -392.88138 -1.0726129e-07 -8.2785594e-08 6.3882449e-07 -8.7782275e-07 -392.88138 0 130000 -392.88138 -392.88138 -2.9970295e-08 -2.6281288e-08 -4.2985673e-08 -2.0643925e-08 -392.88138 0 130043 -392.88138 -392.88138 3.4820366e-09 3.2828545e-09 4.5888772e-09 2.574378e-09 -392.88138 0 Loop time of 0.956519 on 1 procs for 1161 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 = -392.874989455 -392.881376386 -392.881376386 Force two-norm initial, final = 0.89593 1.02962e-11 Force max component initial, final = 0.86598 5.52397e-12 Final line search alpha, max atom move = 1 5.52397e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78403 | 0.78403 | 0.78403 | 0.0 | 81.97 Neigh | 0.035256 | 0.035256 | 0.035256 | 0.0 | 3.69 Comm | 0.026881 | 0.026881 | 0.026881 | 0.0 | 2.81 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.11 Other | | 0.1091 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130043 -392.95907 -392.95907 -240.96934 -42.666085 6.1889812 -686.43093 -392.95907 0 130100 -392.96482 -392.96482 -10.142945 -2.0806972 1.3257364 -29.673873 -392.96482 0 130200 -392.96496 -392.96496 -0.16310875 0.26465354 -0.26155556 -0.49242425 -392.96496 0 130300 -392.96496 -392.96496 0.017044284 -0.058303229 0.062804717 0.046631365 -392.96496 0 130400 -392.96496 -392.96496 -0.00099640968 -0.0017599312 -0.0028839552 0.0016546573 -392.96496 0 130403 -392.96496 -392.96496 -0.00043407042 -0.00025329051 -0.0013225143 0.00027359354 -392.96496 0 Loop time of 0.308508 on 1 procs for 360 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 = -392.959068979 -392.964963318 -392.964963318 Force two-norm initial, final = 0.857728 1.19573e-05 Force max component initial, final = 0.82631 2.62723e-06 Final line search alpha, max atom move = 1 2.62723e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24084 | 0.24084 | 0.24084 | 0.0 | 78.07 Neigh | 0.024269 | 0.024269 | 0.024269 | 0.0 | 7.87 Comm | 0.020899 | 0.020899 | 0.020899 | 0.0 | 6.77 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.10 Other | | 0.02213 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130403 -393.0379 -393.0379 -199.93061 -58.115653 45.356392 -587.03257 -393.0379 0 130500 -393.04234 -393.04234 -3.2885878 -26.278401 -7.8350652 24.247703 -393.04234 0 130600 -393.04237 -393.04237 -1.7616298 -2.8746174 -0.68373802 -1.7265341 -393.04237 0 130700 -393.04237 -393.04237 -0.27517164 0.43339968 -1.0128525 -0.24606206 -393.04237 0 130800 -393.04237 -393.04237 0.10998765 0.11866795 0.097180437 0.11411456 -393.04237 0 130900 -393.04237 -393.04237 -0.0058029045 -0.0068083205 -0.0075768615 -0.0030235314 -393.04237 0 131000 -393.04237 -393.04237 -0.0090851129 -0.0057096815 -0.015271142 -0.0062745156 -393.04237 0 131100 -393.04237 -393.04237 3.8631307e-05 4.3851868e-06 -0.00022915903 0.00034066776 -393.04237 0 131200 -393.04237 -393.04237 6.4722444e-09 6.5393718e-08 3.8270434e-08 -8.4247419e-08 -393.04237 0 131266 -393.04237 -393.04237 -3.3546107e-09 6.3280131e-09 -8.2030935e-09 -8.1887518e-09 -393.04237 0 Loop time of 0.684941 on 1 procs for 863 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.037900858 -393.042367011 -393.042367011 Force two-norm initial, final = 0.739522 1.81327e-11 Force max component initial, final = 0.70639 9.86725e-12 Final line search alpha, max atom move = 1 9.86725e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54104 | 0.54104 | 0.54104 | 0.0 | 78.99 Neigh | 0.037095 | 0.037095 | 0.037095 | 0.0 | 5.42 Comm | 0.035631 | 0.035631 | 0.035631 | 0.0 | 5.20 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.11 Other | | 0.07029 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131266 -393.10321 -393.10321 -138.38652 -73.254443 96.799255 -438.70438 -393.10321 0 131300 -393.10576 -393.10576 -14.028167 -16.523898 -9.9938107 -15.566791 -393.10576 0 131400 -393.10588 -393.10588 -0.40890668 -1.1289703 0.39613218 -0.49388195 -393.10588 0 131500 -393.10588 -393.10588 0.10977929 0.00027413945 0.35483673 -0.025773009 -393.10588 0 131600 -393.10588 -393.10588 0.042771951 0.10799902 0.079227949 -0.058911117 -393.10588 0 131700 -393.10588 -393.10588 -5.2642523e-05 -2.4978405e-05 0.00011863521 -0.00025158437 -393.10588 0 131800 -393.10588 -393.10588 -3.5287852e-06 1.0362717e-05 3.205792e-06 -2.4154865e-05 -393.10588 0 131900 -393.10588 -393.10588 -3.9391982e-06 -4.0519469e-06 -4.6763243e-06 -3.0893233e-06 -393.10588 0 132000 -393.10588 -393.10588 -2.0672505e-08 -1.2635929e-08 -3.8371816e-08 -1.1009771e-08 -393.10588 0 Loop time of 0.940088 on 1 procs for 734 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.103208371 -393.105876595 -393.105876595 Force two-norm initial, final = 0.570044 5.5152e-11 Force max component initial, final = 0.527751 4.61444e-11 Final line search alpha, max atom move = 1 4.61444e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6808 | 0.6808 | 0.6808 | 0.0 | 72.42 Neigh | 0.075166 | 0.075166 | 0.075166 | 0.0 | 8.00 Comm | 0.053252 | 0.053252 | 0.053252 | 0.0 | 5.66 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.07 Other | | 0.1301 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132000 -393.14853 -393.14853 -82.680516 -108.87957 142.00141 -281.16339 -393.14853 0 132100 -393.14973 -393.14973 -0.69478193 -3.2917838 -2.5971136 3.8045516 -393.14973 0 132200 -393.14974 -393.14974 0.51645886 1.1299311 0.13420678 0.28523875 -393.14974 0 132300 -393.14974 -393.14974 -0.18820908 -0.74270355 0.84708804 -0.66901173 -393.14974 0 132400 -393.14974 -393.14974 -0.022809659 0.026845554 -0.026249247 -0.069025283 -393.14974 0 132500 -393.14974 -393.14974 -0.0019165862 0.0015770198 -0.0086099017 0.0012831234 -393.14974 0 132534 -393.14974 -393.14974 -7.340978e-06 -3.7423651e-06 -5.683805e-05 3.8557481e-05 -393.14974 0 Loop time of 0.582073 on 1 procs for 534 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.148533566 -393.149738603 -393.149738603 Force two-norm initial, final = 0.41499 2.11855e-07 Force max component initial, final = 0.33817 6.8339e-08 Final line search alpha, max atom move = 1 6.8339e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44577 | 0.44577 | 0.44577 | 0.0 | 76.58 Neigh | 0.060954 | 0.060954 | 0.060954 | 0.0 | 10.47 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 2.31 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.09 Other | | 0.06129 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132534 -393.17175 -393.17175 -35.729715 -147.94385 178.79649 -138.04179 -393.17175 0 132600 -393.17208 -393.17208 -16.201254 5.6277774 -28.22547 -26.00607 -393.17208 0 132700 -393.17209 -393.17209 0.82590811 0.3891906 0.4903023 1.5982314 -393.17209 0 132800 -393.17209 -393.17209 0.17734877 0.26365319 0.26727408 0.0011190282 -393.17209 0 132900 -393.17209 -393.17209 -0.0036712986 0.0088439196 0.013259123 -0.033116938 -393.17209 0 133000 -393.17209 -393.17209 -0.00041219817 -3.8011538e-05 -0.00065417005 -0.00054441292 -393.17209 0 133068 -393.17209 -393.17209 -0.00015482829 -9.146847e-06 -0.00026204811 -0.00019328989 -393.17209 0 Loop time of 0.410785 on 1 procs for 534 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.171745366 -393.172091081 -393.172091081 Force two-norm initial, final = 0.329225 4.22901e-07 Force max component initial, final = 0.215025 3.15042e-07 Final line search alpha, max atom move = 1 3.15042e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33169 | 0.33169 | 0.33169 | 0.0 | 80.75 Neigh | 0.018174 | 0.018174 | 0.018174 | 0.0 | 4.42 Comm | 0.014397 | 0.014397 | 0.014397 | 0.0 | 3.50 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.16 Other | | 0.04577 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13208 ave 13208 max 13208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13208 Ave neighs/atom = 113.862 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133068 -393.174 -393.174 11.771468 -172.45537 207.56481 0.20496831 -393.174 0 133100 -393.17408 -393.17408 1.6611535 3.5808589 -2.9989381 4.4015397 -393.17408 0 133200 -393.17408 -393.17408 -0.37352372 -0.70622903 -0.6139395 0.19959736 -393.17408 0 133300 -393.17408 -393.17408 -0.093695487 -0.013739589 -0.031347738 -0.23599913 -393.17408 0 133400 -393.17408 -393.17408 -0.044090889 -0.045460873 -0.066015167 -0.020796628 -393.17408 0 133500 -393.17408 -393.17408 -2.5681575e-05 0.00015324214 0.0002015296 -0.00043181647 -393.17408 0 133600 -393.17408 -393.17408 -2.5514686e-06 -2.0997882e-06 -2.176748e-06 -3.3778696e-06 -393.17408 0 133700 -393.17408 -393.17408 -2.0739551e-09 -2.2278312e-09 -4.2000019e-10 -3.5740339e-09 -393.17408 0 133727 -393.17408 -393.17408 1.7841537e-09 3.3371582e-09 -5.7739072e-09 7.7892101e-09 -393.17408 0 Loop time of 0.736561 on 1 procs for 659 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.173998309 -393.17408234 -393.17408234 Force two-norm initial, final = 0.3248 1.42978e-11 Force max component initial, final = 0.249611 9.36728e-12 Final line search alpha, max atom move = 1 9.36728e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60891 | 0.60891 | 0.60891 | 0.0 | 82.67 Neigh | 0.0028822 | 0.0028822 | 0.0028822 | 0.0 | 0.39 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 2.04 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.09 Other | | 0.109 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133727 -393.15319 -393.15319 29.569547 -1.9287965 -43.678407 134.31585 -393.15319 0 133800 -393.15344 -393.15344 14.405281 11.95665 11.612706 19.646487 -393.15344 0 133900 -393.15344 -393.15344 0.027982856 -0.16547139 0.20379106 0.045628897 -393.15344 0 134000 -393.15344 -393.15344 -0.014406086 -0.0076419346 -0.022576063 -0.013000261 -393.15344 0 134100 -393.15344 -393.15344 0.021230053 -0.0015582735 0.076002881 -0.010754448 -393.15344 0 134200 -393.15344 -393.15344 0.00036751348 0.00053200513 0.00022868354 0.00034185177 -393.15344 0 134300 -393.15344 -393.15344 5.6757425e-07 -5.8981977e-06 1.061397e-05 -3.0130495e-06 -393.15344 0 134379 -393.15344 -393.15344 -1.7251336e-08 -7.0465702e-08 1.2871192e-07 -1.1000023e-07 -393.15344 0 Loop time of 0.696934 on 1 procs for 652 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.153194688 -393.153440382 -393.153440382 Force two-norm initial, final = 0.176922 2.23293e-10 Force max component initial, final = 0.161526 1.54805e-10 Final line search alpha, max atom move = 1 1.54805e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59062 | 0.59062 | 0.59062 | 0.0 | 84.75 Neigh | 0.027558 | 0.027558 | 0.027558 | 0.0 | 3.95 Comm | 0.015389 | 0.015389 | 0.015389 | 0.0 | 2.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.09 Other | | 0.0626 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134379 -393.13427 -393.13427 40.825822 -209.67078 197.57626 134.57199 -393.13427 0 134400 -393.13458 -393.13458 -13.920981 -14.06766 -8.4930255 -19.202257 -393.13458 0 134500 -393.13461 -393.13461 1.3236012 2.6244239 -0.39890719 1.7452869 -393.13461 0 134600 -393.13461 -393.13461 0.18013155 0.46247788 -0.30219188 0.38010867 -393.13461 0 134700 -393.13461 -393.13461 -0.25873952 -0.58839418 -0.34410456 0.15628017 -393.13461 0 134800 -393.13461 -393.13461 0.042399463 -0.036532867 0.13524608 0.028485174 -393.13461 0 134900 -393.13461 -393.13461 0.00057812505 0.00049708991 0.00065877525 0.00057850998 -393.13461 0 134946 -393.13461 -393.13461 1.7773284e-05 4.0617671e-05 0.00011093829 -9.8236112e-05 -393.13461 0 Loop time of 0.382983 on 1 procs for 567 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.134274279 -393.134607126 -393.134607126 Force two-norm initial, final = 0.385927 2.63151e-07 Force max component initial, final = 0.252156 1.33388e-07 Final line search alpha, max atom move = 1 1.33388e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31282 | 0.31282 | 0.31282 | 0.0 | 81.68 Neigh | 0.015212 | 0.015212 | 0.015212 | 0.0 | 3.97 Comm | 0.013244 | 0.013244 | 0.013244 | 0.0 | 3.46 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.14 Other | | 0.04104 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134946 -393.10359 -393.10359 52.834773 -227.92187 183.55747 202.86872 -393.10359 0 135000 -393.1042 -393.1042 -0.36282221 -5.9040375 0.92975665 3.8858142 -393.1042 0 135100 -393.10421 -393.10421 0.63023961 -0.015215466 1.0589612 0.84697315 -393.10421 0 135200 -393.10421 -393.10421 0.57405914 0.19190719 1.1383836 0.39188659 -393.10421 0 135300 -393.10421 -393.10421 -1.3937172 -2.0551067 -0.98423809 -1.1418069 -393.10421 0 135400 -393.10421 -393.10421 0.12618717 0.12933385 -0.12468641 0.37391406 -393.10421 0 135463 -393.10421 -393.10421 0.0025402649 0.0053337701 -0.0034046088 0.0056916334 -393.10421 0 Loop time of 0.363079 on 1 procs for 517 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 = -393.103590428 -393.104212778 -393.104212778 Force two-norm initial, final = 0.434931 1.80112e-05 Force max component initial, final = 0.274118 6.84447e-06 Final line search alpha, max atom move = 1 6.84447e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30011 | 0.30011 | 0.30011 | 0.0 | 82.66 Neigh | 0.011431 | 0.011431 | 0.011431 | 0.0 | 3.15 Comm | 0.010649 | 0.010649 | 0.010649 | 0.0 | 2.93 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.11 Other | | 0.0404 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135463 -393.06713 -393.06713 74.427018 -191.67648 169.73548 245.22205 -393.06713 0 135500 -393.06793 -393.06793 6.4382823 1.182153 12.999894 5.1327999 -393.06793 0 135600 -393.06796 -393.06796 0.45543068 1.4125652 0.055365181 -0.1016383 -393.06796 0 135700 -393.06796 -393.06796 0.34646234 0.074170042 0.62654821 0.33866877 -393.06796 0 135800 -393.06796 -393.06796 0.042136506 0.011164636 0.048375481 0.066869401 -393.06796 0 135900 -393.06796 -393.06796 -0.013779263 -0.060614224 -0.033098331 0.052374765 -393.06796 0 136000 -393.06796 -393.06796 -0.050092996 -0.084429124 -0.030864054 -0.03498581 -393.06796 0 136100 -393.06796 -393.06796 -0.0076721102 -0.008254132 -0.0046137646 -0.010148434 -393.06796 0 136200 -393.06796 -393.06796 -6.4910153e-05 0.00043593794 0.00040561574 -0.0010362841 -393.06796 0 136292 -393.06796 -393.06796 -0.00011626766 -8.3448297e-05 -0.00017555698 -8.9797692e-05 -393.06796 0 Loop time of 0.809301 on 1 procs for 829 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 = -393.067128316 -393.067964717 -393.067964717 Force two-norm initial, final = 0.435931 2.65142e-07 Force max component initial, final = 0.294944 2.11135e-07 Final line search alpha, max atom move = 1 2.11135e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65794 | 0.65794 | 0.65794 | 0.0 | 81.30 Neigh | 0.016223 | 0.016223 | 0.016223 | 0.0 | 2.00 Comm | 0.030838 | 0.030838 | 0.030838 | 0.0 | 3.81 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.09 Other | | 0.1034 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136292 -393.03093 -393.03093 97.43875 -113.37784 150.78034 254.91376 -393.03093 0 136300 -393.03158 -393.03158 -16.801533 -12.262338 -12.068042 -26.074219 -393.03158 0 136400 -393.0318 -393.0318 -0.1115306 -0.33058738 0.20933838 -0.21334279 -393.0318 0 136500 -393.0318 -393.0318 -0.098694299 -0.34310344 -0.069827317 0.11684786 -393.0318 0 136600 -393.0318 -393.0318 -0.074213466 0.056006455 -0.36793314 0.08928629 -393.0318 0 136700 -393.0318 -393.0318 -0.0031447366 0.004620367 -0.012268533 -0.0017860438 -393.0318 0 136800 -393.0318 -393.0318 -0.00074455529 -0.00089447626 0.0010408665 -0.0023800561 -393.0318 0 136900 -393.0318 -393.0318 -9.5892087e-06 -1.3080304e-05 -2.0529115e-06 -1.363441e-05 -393.0318 0 137000 -393.0318 -393.0318 -2.4619339e-08 -1.5372958e-06 1.3470874e-06 1.1635032e-07 -393.0318 0 137030 -393.0318 -393.0318 4.1458885e-07 3.1120792e-07 3.4668777e-07 5.8587087e-07 -393.0318 0 Loop time of 0.903727 on 1 procs for 738 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 = -393.030927952 -393.031804484 -393.031804484 Force two-norm initial, final = 0.393104 1.00639e-09 Force max component initial, final = 0.306629 7.04683e-10 Final line search alpha, max atom move = 1 7.04683e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78047 | 0.78047 | 0.78047 | 0.0 | 86.36 Neigh | 0.027196 | 0.027196 | 0.027196 | 0.0 | 3.01 Comm | 0.027671 | 0.027671 | 0.027671 | 0.0 | 3.06 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.08 Other | | 0.06752 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137030 -392.99971 -392.99971 96.769995 -54.327575 122.66684 221.97072 -392.99971 0 137100 -393.0004 -393.0004 4.5693506 6.3088623 3.4048213 3.9943683 -393.0004 0 137200 -393.0004 -393.0004 -0.39015 -0.21904261 -0.40223698 -0.54917042 -393.0004 0 137300 -393.0004 -393.0004 -0.045134154 -0.15418998 -0.031992547 0.050780064 -393.0004 0 137400 -393.0004 -393.0004 -0.015693502 -0.034707175 -0.050220339 0.037847009 -393.0004 0 137500 -393.0004 -393.0004 -0.001439048 -0.010803987 0.00027151456 0.0062153281 -393.0004 0 137600 -393.0004 -393.0004 -6.7882653e-05 0.00095477376 -0.00074288563 -0.00041553609 -393.0004 0 137700 -393.0004 -393.0004 -5.901743e-07 -9.5881874e-07 4.1219232e-07 -1.2238965e-06 -393.0004 0 137757 -393.0004 -393.0004 1.3497716e-06 4.5945555e-06 -2.6299492e-06 2.0847083e-06 -393.0004 0 Loop time of 0.508715 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.999713193 -393.000401818 -393.000401818 Force two-norm initial, final = 0.323533 7.07299e-09 Force max component initial, final = 0.267037 5.52861e-09 Final line search alpha, max atom move = 1 5.52861e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42423 | 0.42423 | 0.42423 | 0.0 | 83.39 Neigh | 0.010968 | 0.010968 | 0.010968 | 0.0 | 2.16 Comm | 0.016998 | 0.016998 | 0.016998 | 0.0 | 3.34 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.15 Other | | 0.05564 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13181 ave 13181 max 13181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13181 Ave neighs/atom = 113.629 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137757 -392.97585 -392.97585 73.454647 -34.309734 88.562129 166.11155 -392.97585 0 137800 -392.97624 -392.97624 -4.9335787 -1.4798933 -6.0761043 -7.2447385 -392.97624 0 137900 -392.97625 -392.97625 0.91991351 1.5360196 0.50805497 0.71566593 -392.97625 0 138000 -392.97625 -392.97625 0.40587911 0.42126018 0.32634564 0.47003152 -392.97625 0 138100 -392.97625 -392.97625 0.33663862 -0.15507541 0.53691827 0.628073 -392.97625 0 138200 -392.97625 -392.97625 -0.0038118694 0.023234676 -0.031605562 -0.0030647223 -392.97625 0 138300 -392.97625 -392.97625 -0.00026360552 -0.00010341166 -0.00039838966 -0.00028901524 -392.97625 0 138354 -392.97625 -392.97625 -0.00095548567 0.0019641094 -0.0043972158 -0.00043335064 -392.97625 0 Loop time of 0.499329 on 1 procs for 597 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 = -392.975849559 -392.976253944 -392.976253944 Force two-norm initial, final = 0.239423 5.87952e-06 Force max component initial, final = 0.199863 5.29097e-06 Final line search alpha, max atom move = 1 5.29097e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40214 | 0.40214 | 0.40214 | 0.0 | 80.54 Neigh | 0.014416 | 0.014416 | 0.014416 | 0.0 | 2.89 Comm | 0.014073 | 0.014073 | 0.014073 | 0.0 | 2.82 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.11 Other | | 0.06804 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13161 ave 13161 max 13161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13161 Ave neighs/atom = 113.457 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138354 -392.96 -392.96 41.255157 -31.903185 53.021482 102.64717 -392.96 0 138400 -392.96015 -392.96015 -7.1713329 -7.902931 -7.688576 -5.9224916 -392.96015 0 138500 -392.96016 -392.96016 -0.042896266 0.25877801 0.0095311359 -0.39699794 -392.96016 0 138600 -392.96016 -392.96016 0.047935365 0.047649971 0.074100959 0.022055164 -392.96016 0 138639 -392.96016 -392.96016 0.00045898349 0.0026144293 2.5756566e-05 -0.0012632353 -392.96016 0 Loop time of 0.222511 on 1 procs for 285 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 = -392.96000142 -392.960160959 -392.960160959 Force two-norm initial, final = 0.149912 4.86359e-06 Force max component initial, final = 0.123516 3.14628e-06 Final line search alpha, max atom move = 1 3.14628e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18268 | 0.18268 | 0.18268 | 0.0 | 82.10 Neigh | 0.0094833 | 0.0094833 | 0.0094833 | 0.0 | 4.26 Comm | 0.0071499 | 0.0071499 | 0.0071499 | 0.0 | 3.21 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.13 Other | | 0.02285 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138639 -392.95226 -392.95226 12.92946 -19.964919 18.74348 40.009818 -392.95226 0 138700 -392.95229 -392.95229 0.66624781 0.7935247 0.8130038 0.39221495 -392.95229 0 138800 -392.95229 -392.95229 -0.25074141 -0.23531633 -0.49003927 -0.026868641 -392.95229 0 138900 -392.95229 -392.95229 -0.060802592 -0.014275806 -0.11628789 -0.051844076 -392.95229 0 139000 -392.95229 -392.95229 -0.0085646264 0.024399197 -0.04745591 -0.002637166 -392.95229 0 139100 -392.95229 -392.95229 -0.014759933 -0.0053351067 -0.032402389 -0.0065423021 -392.95229 0 139200 -392.95229 -392.95229 -2.5790657e-05 9.9091023e-05 -0.00019467862 1.8215628e-05 -392.95229 0 139235 -392.95229 -392.95229 4.8238035e-05 7.8010336e-05 0.00014092435 -7.4220584e-05 -392.95229 0 Loop time of 0.4214 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.952264468 -392.952289858 -392.952289858 Force two-norm initial, final = 0.0604881 2.15684e-07 Force max component initial, final = 0.0481468 1.69586e-07 Final line search alpha, max atom move = 1 1.69586e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35411 | 0.35411 | 0.35411 | 0.0 | 84.03 Neigh | 0.0053017 | 0.0053017 | 0.0053017 | 0.0 | 1.26 Comm | 0.013918 | 0.013918 | 0.013918 | 0.0 | 3.30 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.14 Other | | 0.04739 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139235 -392.95272 -392.95272 -7.0717527 11.285804 -14.278666 -18.222396 -392.95272 0 139300 -392.95273 -392.95273 -0.67564258 -0.54792365 0.27252607 -1.7515302 -392.95273 0 139400 -392.95274 -392.95274 -0.36238198 0.38607989 -0.93672839 -0.53649746 -392.95274 0 139500 -392.95274 -392.95274 -0.27814684 -0.56852045 -0.27430976 0.0083896748 -392.95274 0 139600 -392.95274 -392.95274 0.019366808 0.016626914 0.063899417 -0.022425908 -392.95274 0 139700 -392.95274 -392.95274 -0.00030375302 0.00018574148 -0.0006418999 -0.00045510064 -392.95274 0 139710 -392.95274 -392.95274 -0.0015735487 -0.011493264 0.0062640079 0.0005086096 -392.95274 0 Loop time of 0.351067 on 1 procs for 475 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.952723149 -392.952735203 -392.952735203 Force two-norm initial, final = 0.0331833 1.60223e-05 Force max component initial, final = 0.0219288 1.38306e-05 Final line search alpha, max atom move = 1 1.38306e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29553 | 0.29553 | 0.29553 | 0.0 | 84.18 Neigh | 0.0036094 | 0.0036094 | 0.0036094 | 0.0 | 1.03 Comm | 0.011602 | 0.011602 | 0.011602 | 0.0 | 3.30 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.14 Other | | 0.03974 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139710 -392.96156 -392.96156 -32.935185 26.923727 -47.400947 -78.328334 -392.96156 0 139800 -392.96168 -392.96168 -2.7507966 -6.0391113 -3.6740373 1.4607586 -392.96168 0 139900 -392.96168 -392.96168 -0.3670673 0.12571588 0.96993318 -2.196851 -392.96168 0 140000 -392.96168 -392.96168 0.33990669 0.63448972 0.084839265 0.30039107 -392.96168 0 140100 -392.96168 -392.96168 -0.16865092 -0.1496957 -0.19920747 -0.1570496 -392.96168 0 140200 -392.96168 -392.96168 -0.0043860031 0.00022187094 -0.0052076297 -0.0081722507 -392.96168 0 140300 -392.96168 -392.96168 -8.6544991e-05 -9.2996762e-06 -0.0001096404 -0.0001406949 -392.96168 0 140400 -392.96168 -392.96168 -9.8493628e-08 -1.8333847e-07 -1.0259803e-06 9.1383786e-07 -392.96168 0 140416 -392.96168 -392.96168 6.6893512e-07 6.2018413e-07 6.1613277e-07 7.7048845e-07 -392.96168 0 Loop time of 0.788882 on 1 procs for 706 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 = -392.961562755 -392.961683327 -392.961683327 Force two-norm initial, final = 0.120197 1.40823e-09 Force max component initial, final = 0.0942591 9.27206e-10 Final line search alpha, max atom move = 1 9.27206e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64323 | 0.64323 | 0.64323 | 0.0 | 81.54 Neigh | 0.014856 | 0.014856 | 0.014856 | 0.0 | 1.88 Comm | 0.042162 | 0.042162 | 0.042162 | 0.0 | 5.34 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.08774 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140416 -392.97892 -392.97892 -62.07931 30.953345 -80.766542 -136.42473 -392.97892 0 140500 -392.97926 -392.97926 3.2436127 4.2755984 1.8421707 3.6130691 -392.97926 0 140600 -392.97927 -392.97927 0.84348146 1.3235382 0.59425578 0.61265036 -392.97927 0 140700 -392.97927 -392.97927 -0.013069769 0.021164805 -0.044139924 -0.016234188 -392.97927 0 140800 -392.97927 -392.97927 -0.0013482208 -0.0019732554 -0.0013373602 -0.00073404681 -392.97927 0 140900 -392.97927 -392.97927 -0.0009372849 -0.00088454588 -0.0010824817 -0.00084482714 -392.97927 0 141000 -392.97927 -392.97927 -7.957203e-06 -9.3490321e-06 -1.9121052e-05 4.598475e-06 -392.97927 0 141100 -392.97927 -392.97927 -6.2536287e-07 -5.1317431e-06 -1.7832384e-06 5.0388928e-06 -392.97927 0 141188 -392.97927 -392.97927 1.8914792e-08 1.1211293e-08 2.2250491e-08 2.3282592e-08 -392.97927 0 Loop time of 1.13266 on 1 procs for 772 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 = -392.978920848 -392.979266405 -392.979266405 Force two-norm initial, final = 0.203133 4.8857e-11 Force max component initial, final = 0.164163 2.80169e-11 Final line search alpha, max atom move = 1 2.80169e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9528 | 0.9528 | 0.9528 | 0.0 | 84.12 Neigh | 0.015402 | 0.015402 | 0.015402 | 0.0 | 1.36 Comm | 0.038504 | 0.038504 | 0.038504 | 0.0 | 3.40 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.07 Other | | 0.125 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141188 -393.00441 -393.00441 -82.572396 46.842897 -112.51125 -182.04883 -393.00441 0 141200 -393.00491 -393.00491 -4.7365077 -9.1458508 -68.549949 63.486277 -393.00491 0 141300 -393.00502 -393.00502 0.23891187 -6.5825928 1.5265878 5.7727407 -393.00502 0 141400 -393.00502 -393.00502 -0.59607879 -0.98998961 -0.66109137 -0.13715538 -393.00502 0 141500 -393.00502 -393.00502 -0.24854145 -0.10294185 -0.20080634 -0.44187616 -393.00502 0 141528 -393.00502 -393.00502 -0.03027436 -0.042345094 -0.03951735 -0.0089606369 -393.00502 0 Loop time of 0.3326 on 1 procs for 340 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 = -393.004405818 -393.005016958 -393.005016958 Force two-norm initial, final = 0.274806 9.83873e-05 Force max component initial, final = 0.219041 5.09384e-05 Final line search alpha, max atom move = 1 5.09384e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25532 | 0.25532 | 0.25532 | 0.0 | 76.77 Neigh | 0.024277 | 0.024277 | 0.024277 | 0.0 | 7.30 Comm | 0.0084925 | 0.0084925 | 0.0084925 | 0.0 | 2.55 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.10 Other | | 0.0441 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141528 -393.03598 -393.03598 -79.479594 101.08259 -138.47605 -201.04532 -393.03598 0 141600 -393.03672 -393.03672 0.84322683 0.2360636 1.5083919 0.78522499 -393.03672 0 141700 -393.03674 -393.03674 0.59620292 0.55608484 -0.19086876 1.4233927 -393.03674 0 141800 -393.03674 -393.03674 0.30878254 0.31571427 0.0096542947 0.60097905 -393.03674 0 141900 -393.03674 -393.03674 0.042691208 0.077197854 -0.21791307 0.26878885 -393.03674 0 142000 -393.03674 -393.03674 0.0012315537 -0.00031995741 0.0012850812 0.0027295372 -393.03674 0 142049 -393.03674 -393.03674 0.0028276409 0.0023577789 0.0031646198 0.0029605241 -393.03674 0 Loop time of 0.397063 on 1 procs for 521 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.03597741 -393.036743654 -393.036743654 Force two-norm initial, final = 0.329415 6.09459e-06 Force max component initial, final = 0.241866 3.80711e-06 Final line search alpha, max atom move = 1 3.80711e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32025 | 0.32025 | 0.32025 | 0.0 | 80.65 Neigh | 0.020051 | 0.020051 | 0.020051 | 0.0 | 5.05 Comm | 0.013668 | 0.013668 | 0.013668 | 0.0 | 3.44 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.13 Other | | 0.04247 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142049 -393.06927 -393.06927 -55.989048 179.84589 -156.71826 -191.09477 -393.06927 0 142100 -393.06998 -393.06998 -0.82781492 5.7240227 -9.1191527 0.9116852 -393.06998 0 142200 -393.07001 -393.07001 -0.23900332 0.93358087 -0.73840883 -0.912182 -393.07001 0 142300 -393.07001 -393.07001 0.0019383635 0.024154915 -0.041633294 0.02329347 -393.07001 0 142400 -393.07001 -393.07001 0.00041453725 0.0002771524 0.00048783046 0.00047862889 -393.07001 0 142435 -393.07001 -393.07001 -5.9032071e-05 -5.7428763e-05 -6.2763732e-05 -5.6903719e-05 -393.07001 0 Loop time of 0.415069 on 1 procs for 386 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 = -393.069268872 -393.070008154 -393.070008154 Force two-norm initial, final = 0.376983 1.45365e-07 Force max component initial, final = 0.229866 7.55043e-08 Final line search alpha, max atom move = 1 7.55043e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31391 | 0.31391 | 0.31391 | 0.0 | 75.63 Neigh | 0.056127 | 0.056127 | 0.056127 | 0.0 | 13.52 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 2.70 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.10 Other | | 0.0333 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142435 -393.09852 -393.09852 -38.200215 224.90116 -171.41723 -168.08458 -393.09852 0 142500 -393.09911 -393.09911 -1.3508549 -0.020998919 5.9395232 -9.9710889 -393.09911 0 142600 -393.09911 -393.09911 0.62854292 0.68502038 0.57544535 0.62516304 -393.09911 0 142700 -393.09911 -393.09911 0.0054649389 0.026410753 0.0043814666 -0.014397403 -393.09911 0 142800 -393.09911 -393.09911 -6.6029714e-05 0.0071980892 0.0031981148 -0.010594293 -393.09911 0 142900 -393.09911 -393.09911 1.9155672e-05 8.5319792e-05 -0.00013393429 0.00010608151 -393.09911 0 143000 -393.09911 -393.09911 7.6438516e-09 1.6051618e-09 7.7138915e-09 1.3612501e-08 -393.09911 0 143030 -393.09911 -393.09911 1.0074187e-09 2.5959036e-09 4.8594191e-09 -4.4330667e-09 -393.09911 0 Loop time of 0.532085 on 1 procs for 595 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.098523306 -393.099114849 -393.099114849 Force two-norm initial, final = 0.402074 1.46193e-11 Force max component initial, final = 0.270506 5.84576e-12 Final line search alpha, max atom move = 1 5.84576e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4392 | 0.4392 | 0.4392 | 0.0 | 82.54 Neigh | 0.01294 | 0.01294 | 0.01294 | 0.0 | 2.43 Comm | 0.014648 | 0.014648 | 0.014648 | 0.0 | 2.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.11 Other | | 0.06458 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143030 -393.11822 -393.11822 -38.255874 207.91505 -189.35473 -133.32794 -393.11822 0 143100 -393.11859 -393.11859 2.4928914 3.8226456 -0.89042312 4.5464518 -393.11859 0 143200 -393.11859 -393.11859 -0.01072159 -0.069760706 0.095783372 -0.058187437 -393.11859 0 143300 -393.11859 -393.11859 0.00063930047 0.0012238081 -0.0017303346 0.002424428 -393.11859 0 143386 -393.11859 -393.11859 -4.8778938e-05 -5.5636897e-05 -5.3895826e-05 -3.680409e-05 -393.11859 0 Loop time of 0.261318 on 1 procs for 356 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 = -393.118221769 -393.118591547 -393.118591547 Force two-norm initial, final = 0.378013 8.62082e-07 Force max component initial, final = 0.250058 2.20288e-07 Final line search alpha, max atom move = 1 2.20288e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21833 | 0.21833 | 0.21833 | 0.0 | 83.55 Neigh | 0.0077372 | 0.0077372 | 0.0077372 | 0.0 | 2.96 Comm | 0.0082686 | 0.0082686 | 0.0082686 | 0.0 | 3.16 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.15 Other | | 0.02651 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143386 -393.12327 -393.12327 -27.020979 172.29959 -191.95199 -61.410535 -393.12327 0 143400 -393.12338 -393.12338 -1.2547187 12.063264 -1.1543637 -14.673056 -393.12338 0 143500 -393.12339 -393.12339 0.03871478 0.22446127 0.41671449 -0.52503142 -393.12339 0 143600 -393.12339 -393.12339 0.0063884283 0.014092792 -0.018621307 0.0236938 -393.12339 0 143700 -393.12339 -393.12339 0.00010664316 0.00045297459 -0.0012006259 0.0010675807 -393.12339 0 143800 -393.12339 -393.12339 2.0448876e-06 2.0732325e-06 2.2378068e-06 1.8236235e-06 -393.12339 0 143900 -393.12339 -393.12339 9.9782224e-09 -1.2643136e-08 1.3763368e-08 2.8814435e-08 -393.12339 0 143905 -393.12339 -393.12339 -9.7054754e-09 2.1596068e-09 1.1489546e-08 -4.2765579e-08 -393.12339 0 Loop time of 0.406709 on 1 procs for 519 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 = -393.123270632 -393.123386728 -393.123386728 Force two-norm initial, final = 0.319608 5.36402e-11 Force max component initial, final = 0.230846 5.14318e-11 Final line search alpha, max atom move = 1 5.14318e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33399 | 0.33399 | 0.33399 | 0.0 | 82.12 Neigh | 0.0032454 | 0.0032454 | 0.0032454 | 0.0 | 0.80 Comm | 0.01203 | 0.01203 | 0.01203 | 0.0 | 2.96 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.04 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.13 Other | | 0.05678 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13235 ave 13235 max 13235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13235 Ave neighs/atom = 114.095 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143905 -393.10985 -393.10985 12.002223 148.15834 -171.80389 59.652216 -393.10985 0 144000 -393.11001 -393.11001 0.76953728 1.4060971 0.77628945 0.1262253 -393.11001 0 144100 -393.11001 -393.11001 0.17284617 0.13413396 0.12927533 0.25512922 -393.11001 0 144200 -393.11001 -393.11001 0.088724652 0.12687381 0.11895374 0.020346406 -393.11001 0 144300 -393.11001 -393.11001 -0.016485775 0.10626507 -0.026190364 -0.12953203 -393.11001 0 144378 -393.11001 -393.11001 0.04011705 0.076683198 0.0085770577 0.035090894 -393.11001 0 Loop time of 0.511038 on 1 procs for 473 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 = -393.109851001 -393.110006942 -393.110006942 Force two-norm initial, final = 0.284297 0.000110291 Force max component initial, final = 0.206607 9.21994e-05 Final line search alpha, max atom move = 1 9.21994e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39536 | 0.39536 | 0.39536 | 0.0 | 77.36 Neigh | 0.031183 | 0.031183 | 0.031183 | 0.0 | 6.10 Comm | 0.016051 | 0.016051 | 0.016051 | 0.0 | 3.14 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.10 Other | | 0.06786 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13227 ave 13227 max 13227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13227 Ave neighs/atom = 114.026 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144378 -393.07596 -393.07596 68.708001 125.84651 -137.45026 217.72776 -393.07596 0 144400 -393.07675 -393.07675 7.9177043 11.446931 3.9532302 8.3529521 -393.07675 0 144500 -393.07682 -393.07682 0.17098956 0.32553905 0.041709706 0.14571991 -393.07682 0 144600 -393.07682 -393.07682 0.05998132 -0.23852609 0.18148261 0.23698744 -393.07682 0 144700 -393.07682 -393.07682 -0.028365693 -0.02274793 -0.030687375 -0.031661776 -393.07682 0 144736 -393.07682 -393.07682 0.076858276 0.11150062 0.044508659 0.074565552 -393.07682 0 Loop time of 0.300113 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 = energy tolerance Energy initial, next-to-last, final = -393.075957716 -393.076817524 -393.076817524 Force two-norm initial, final = 0.357062 0.000170998 Force max component initial, final = 0.261839 0.00013409 Final line search alpha, max atom move = 1 0.00013409 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23947 | 0.23947 | 0.23947 | 0.0 | 79.79 Neigh | 0.016743 | 0.016743 | 0.016743 | 0.0 | 5.58 Comm | 0.010512 | 0.010512 | 0.010512 | 0.0 | 3.50 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.13 Other | | 0.03292 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144736 -393.02258 -393.02258 118.31564 78.709754 -104.66927 380.90645 -393.02258 0 144800 -393.02474 -393.02474 3.1395951 4.3888265 0.84161546 4.1883434 -393.02474 0 144900 -393.02479 -393.02479 -0.5098857 0.4428997 -1.0619983 -0.9105585 -393.02479 0 145000 -393.02479 -393.02479 -0.0017770187 0.066631952 0.07856868 -0.15053169 -393.02479 0 145100 -393.02479 -393.02479 -0.111102 0.087928196 -0.31703347 -0.10420073 -393.02479 0 145200 -393.02479 -393.02479 0.0018101796 0.0023075937 0.0016707756 0.0014521696 -393.02479 0 145300 -393.02479 -393.02479 2.8051757e-06 3.7571121e-06 -2.9980739e-05 3.4639154e-05 -393.02479 0 145400 -393.02479 -393.02479 4.4046853e-07 -5.3720429e-07 2.0393312e-06 -1.8072131e-07 -393.02479 0 145486 -393.02479 -393.02479 -2.9926697e-09 2.1009362e-09 6.92135e-09 -1.8000295e-08 -393.02479 0 Loop time of 0.805053 on 1 procs for 750 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 = -393.022579579 -393.024790295 -393.024790295 Force two-norm initial, final = 0.507234 2.40859e-11 Force max component initial, final = 0.458126 2.16456e-11 Final line search alpha, max atom move = 1 2.16456e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65498 | 0.65498 | 0.65498 | 0.0 | 81.36 Neigh | 0.026886 | 0.026886 | 0.026886 | 0.0 | 3.34 Comm | 0.041057 | 0.041057 | 0.041057 | 0.0 | 5.10 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.10 Other | | 0.0812 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145486 -392.95405 -392.95405 175.2333 48.057989 -61.43015 539.07205 -392.95405 0 145500 -392.95737 -392.95737 -62.031571 34.90451 -114.05029 -106.94894 -392.95737 0 145600 -392.95802 -392.95802 -7.3536456 -12.18808 -5.5552368 -4.3176197 -392.95802 0 145700 -392.95803 -392.95803 -0.62290745 -2.8789075 -0.12834715 1.1385323 -392.95803 0 145800 -392.95803 -392.95803 0.79962182 2.4955465 0.20963928 -0.30632033 -392.95803 0 145900 -392.95803 -392.95803 0.0049607047 0.010163821 -0.030198709 0.034917003 -392.95803 0 146000 -392.95803 -392.95803 -0.00063642457 -0.00074349665 -0.00039078299 -0.00077499407 -392.95803 0 146100 -392.95803 -392.95803 3.9489402e-06 1.3375949e-05 2.3319208e-05 -2.4848337e-05 -392.95803 0 146200 -392.95803 -392.95803 2.036554e-05 2.0508868e-05 2.1201879e-05 1.9385874e-05 -392.95803 0 146206 -392.95803 -392.95803 5.303196e-08 -9.8660094e-08 5.5684673e-09 2.5218751e-07 -392.95803 0 Loop time of 0.935528 on 1 procs for 720 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 = -392.954049981 -392.958030775 -392.958030775 Force two-norm initial, final = 0.6854 1.45434e-09 Force max component initial, final = 0.648474 3.51724e-10 Final line search alpha, max atom move = 1 3.51724e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75682 | 0.75682 | 0.75682 | 0.0 | 80.90 Neigh | 0.04434 | 0.04434 | 0.04434 | 0.0 | 4.74 Comm | 0.020529 | 0.020529 | 0.020529 | 0.0 | 2.19 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.08 Other | | 0.1129 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146206 -392.87753 -392.87753 220.63884 27.063937 -20.170671 655.02326 -392.87753 0 146300 -392.88301 -392.88301 -8.2507001 -21.056387 7.9044576 -11.600171 -392.88301 0 146400 -392.88302 -392.88302 -0.68187231 -1.0092306 -0.80959531 -0.22679097 -392.88302 0 146500 -392.88302 -392.88302 -0.047466376 0.09723961 -0.28873689 0.049098152 -392.88302 0 146600 -392.88302 -392.88302 -0.22503792 0.87989443 -0.73808638 -0.81692179 -392.88302 0 146700 -392.88302 -392.88302 0.089414319 0.098971151 0.15618794 0.01308386 -392.88302 0 146800 -392.88302 -392.88302 -0.04915531 -0.051147805 -0.054253976 -0.042064148 -392.88302 0 146900 -392.88302 -392.88302 -0.03611082 -0.057848741 -0.050868017 0.00038429681 -392.88302 0 146907 -392.88302 -392.88302 -0.00075761321 -0.0008565665 -0.0066406835 0.0052244103 -392.88302 0 Loop time of 0.780818 on 1 procs for 701 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 = -392.877526135 -392.883021894 -392.883021894 Force two-norm initial, final = 0.823698 1.45863e-05 Force max component initial, final = 0.788175 7.99361e-06 Final line search alpha, max atom move = 1 7.99361e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67463 | 0.67463 | 0.67463 | 0.0 | 86.40 Neigh | 0.020882 | 0.020882 | 0.020882 | 0.0 | 2.67 Comm | 0.016731 | 0.016731 | 0.016731 | 0.0 | 2.14 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.08 Other | | 0.06779 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146907 -392.79978 -392.79978 240.73535 3.1527477 7.6399416 711.41337 -392.79978 0 147000 -392.80596 -392.80596 5.0345291 -9.8180818 20.728689 4.1929803 -392.80596 0 147100 -392.80599 -392.80599 2.2011503 1.1943732 2.4067931 3.0022846 -392.80599 0 147200 -392.80599 -392.80599 0.14923316 0.0015688333 0.026891656 0.41923898 -392.80599 0 147300 -392.80599 -392.80599 -0.67250596 -0.80707282 -0.47907944 -0.73136561 -392.80599 0 147400 -392.80599 -392.80599 0.012923797 0.0056733355 0.019510842 0.013587213 -392.80599 0 147500 -392.80599 -392.80599 3.2877979e-05 4.2915821e-05 -0.00024290456 0.00029862267 -392.80599 0 147600 -392.80599 -392.80599 1.6198128e-05 3.0347378e-06 2.6154496e-05 1.940515e-05 -392.80599 0 147685 -392.80599 -392.80599 -1.9740014e-08 3.5573221e-08 -1.1862701e-08 -8.2930561e-08 -392.80599 0 Loop time of 0.560985 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.799778332 -392.805989279 -392.805989279 Force two-norm initial, final = 0.892136 1.18777e-10 Force max component initial, final = 0.856334 9.98067e-11 Final line search alpha, max atom move = 1 9.98067e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45558 | 0.45558 | 0.45558 | 0.0 | 81.21 Neigh | 0.026312 | 0.026312 | 0.026312 | 0.0 | 4.69 Comm | 0.019017 | 0.019017 | 0.019017 | 0.0 | 3.39 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.14 Other | | 0.05917 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147685 -392.72556 -392.72556 240.72162 -15.967363 23.720339 714.4119 -392.72556 0 147700 -392.73084 -392.73084 46.499268 69.124757 18.789194 51.583851 -392.73084 0 147800 -392.73163 -392.73163 4.4789513 7.4797067 1.2809772 4.67617 -392.73163 0 147900 -392.73164 -392.73164 -0.94956408 -1.0744036 0.016046282 -1.7903349 -392.73164 0 148000 -392.73164 -392.73164 0.30865798 0.04115828 1.1731873 -0.28837159 -392.73164 0 148100 -392.73164 -392.73164 0.030914469 0.026781434 0.020897992 0.04506398 -392.73164 0 Loop time of 0.340331 on 1 procs for 415 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 = -392.7255589 -392.731639586 -392.731639586 Force two-norm initial, final = 0.895653 8.41981e-05 Force max component initial, final = 0.860288 5.42575e-05 Final line search alpha, max atom move = 1 5.42575e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26866 | 0.26866 | 0.26866 | 0.0 | 78.94 Neigh | 0.030318 | 0.030318 | 0.030318 | 0.0 | 8.91 Comm | 0.011078 | 0.011078 | 0.011078 | 0.0 | 3.25 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.11 Other | | 0.02981 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148100 -392.65744 -392.65744 217.34576 -39.501011 19.371828 672.16647 -392.65744 0 148200 -392.66272 -392.66272 1.3121433 5.6222035 -11.303527 9.6177532 -392.66272 0 148300 -392.66272 -392.66272 -1.1800885 -0.6831933 -0.81754393 -2.0395281 -392.66272 0 148400 -392.66272 -392.66272 1.0509024 1.5207051 0.86317827 0.76882384 -392.66272 0 148500 -392.66272 -392.66272 -0.16599066 1.4660953 -1.3209336 -0.64313361 -392.66272 0 148600 -392.66272 -392.66272 -0.013782635 -0.020466257 0.019445124 -0.040326773 -392.66272 0 148700 -392.66272 -392.66272 -0.010391817 0.0041534938 -0.013361824 -0.021967122 -392.66272 0 148800 -392.66272 -392.66272 -0.0015847199 -0.002834641 -0.0010662295 -0.00085328908 -392.66272 0 148879 -392.66272 -392.66272 -9.9587085e-09 -3.472102e-08 1.6777776e-08 -1.1932882e-08 -392.66272 0 Loop time of 0.617909 on 1 procs for 779 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -392.657435587 -392.662721186 -392.662721186 Force two-norm initial, final = 0.843219 2.53237e-10 Force max component initial, final = 0.809747 4.54612e-11 Final line search alpha, max atom move = 0.5 2.27306e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5063 | 0.5063 | 0.5063 | 0.0 | 81.94 Neigh | 0.024262 | 0.024262 | 0.024262 | 0.0 | 3.93 Comm | 0.019037 | 0.019037 | 0.019037 | 0.0 | 3.08 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.12 Other | | 0.06741 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148879 -392.59627 -392.59627 188.8299 -58.692108 16.66805 608.51376 -392.59627 0 148900 -392.6001 -392.6001 -44.565194 -44.310296 -36.140014 -53.24527 -392.6001 0 149000 -392.60053 -392.60053 1.7130788 8.6972692 6.2194142 -9.777447 -392.60053 0 149100 -392.60053 -392.60053 -0.32968083 -0.27632996 -1.2330375 0.52032498 -392.60053 0 149200 -392.60054 -392.60054 -0.53896967 -0.36951563 -0.6968245 -0.55056888 -392.60054 0 149300 -392.60054 -392.60054 -0.010273962 0.058677874 -0.022768658 -0.066731101 -392.60054 0 149400 -392.60054 -392.60054 0.00048686608 -0.0042419981 0.012057925 -0.0063553289 -392.60054 0 149500 -392.60054 -392.60054 6.8174528e-05 -0.00068943246 0.00055436132 0.00033959472 -392.60054 0 149600 -392.60054 -392.60054 -9.3426553e-06 -1.061006e-05 -6.976676e-06 -1.044123e-05 -392.60054 0 149603 -392.60054 -392.60054 -1.5448962e-05 -1.5006657e-05 -1.4499554e-05 -1.6840676e-05 -392.60054 0 Loop time of 0.633709 on 1 procs for 724 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.59626555 -392.600535837 -392.600535837 Force two-norm initial, final = 0.764986 3.23584e-08 Force max component initial, final = 0.733344 2.02928e-08 Final line search alpha, max atom move = 1 2.02928e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51112 | 0.51112 | 0.51112 | 0.0 | 80.66 Neigh | 0.032331 | 0.032331 | 0.032331 | 0.0 | 5.10 Comm | 0.031341 | 0.031341 | 0.031341 | 0.0 | 4.95 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.11 Other | | 0.05804 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149603 -392.54222 -392.54222 147.17945 -89.074319 19.647041 510.96563 -392.54222 0 149700 -392.54524 -392.54524 -2.1536872 -8.1241082 -0.20421182 1.8672583 -392.54524 0 149800 -392.54526 -392.54526 0.79359447 2.1661323 1.1165572 -0.90190615 -392.54526 0 149900 -392.54526 -392.54526 0.6081608 1.8659108 1.2399039 -1.2813322 -392.54526 0 150000 -392.54526 -392.54526 -0.022560874 -0.024622122 -0.020630138 -0.022430361 -392.54526 0 150100 -392.54526 -392.54526 0.0016958039 0.0037481617 -0.0040876753 0.0054269252 -392.54526 0 150200 -392.54526 -392.54526 -6.8690353e-05 -0.00033439914 0.00028710907 -0.00015878099 -392.54526 0 150220 -392.54526 -392.54526 -5.8734595e-07 -0.0011328985 0.00083949783 0.0002916386 -392.54526 0 Loop time of 0.472786 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.542220962 -392.545256455 -392.545256455 Force two-norm initial, final = 0.649529 1.76585e-06 Force max component initial, final = 0.615993 1.36635e-06 Final line search alpha, max atom move = 1 1.36635e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37327 | 0.37327 | 0.37327 | 0.0 | 78.95 Neigh | 0.032409 | 0.032409 | 0.032409 | 0.0 | 6.85 Comm | 0.016698 | 0.016698 | 0.016698 | 0.0 | 3.53 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.14 Other | | 0.04964 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 84 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150220 -392.4947 -392.4947 121.66966 -77.711819 21.685928 421.03488 -392.4947 0 150300 -392.49681 -392.49681 10.238295 -15.87859 19.89667 26.696806 -392.49681 0 150400 -392.49683 -392.49683 0.25111461 0.023127782 0.41500237 0.3152137 -392.49683 0 150500 -392.49683 -392.49683 0.50173508 0.78854086 -0.38234965 1.099014 -392.49683 0 150600 -392.49683 -392.49683 0.010109884 -0.035670431 -0.0011811373 0.067181221 -392.49683 0 150700 -392.49683 -392.49683 -0.01984898 -0.012137014 -0.01868604 -0.028723885 -392.49683 0 150800 -392.49683 -392.49683 0.0054551232 0.0048231163 0.004836823 0.0067054304 -392.49683 0 150900 -392.49683 -392.49683 -0.0010005694 -0.0015380286 -0.00066503125 -0.00079864831 -392.49683 0 151000 -392.49683 -392.49683 -6.519708e-09 -1.9363528e-08 -9.5558928e-09 9.3602967e-09 -392.49683 0 151008 -392.49683 -392.49683 2.3963653e-08 1.2046116e-08 1.8992004e-08 4.0852837e-08 -392.49683 0 Loop time of 0.967138 on 1 procs for 788 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 = -392.494703881 -392.496831058 -392.496831058 Force two-norm initial, final = 0.53732 6.69458e-11 Force max component initial, final = 0.507712 4.92595e-11 Final line search alpha, max atom move = 1 4.92595e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78124 | 0.78124 | 0.78124 | 0.0 | 80.78 Neigh | 0.02638 | 0.02638 | 0.02638 | 0.0 | 2.73 Comm | 0.020603 | 0.020603 | 0.020603 | 0.0 | 2.13 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.08 Other | | 0.1379 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13132 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13132 Ave neighs/atom = 113.207 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151008 -392.4553 -392.4553 115.65188 -28.920683 25.644948 350.23138 -392.4553 0 151100 -392.45678 -392.45678 -5.9347569 -10.371038 -8.5374615 1.1042292 -392.45678 0 151200 -392.45679 -392.45679 -1.8796825 -1.2020783 -3.2403398 -1.1966295 -392.45679 0 151300 -392.4568 -392.4568 -2.9401015 -5.1072144 -2.7212608 -0.99182922 -392.4568 0 151400 -392.45681 -392.45681 0.99927847 1.0205815 0.99673198 0.98052192 -392.45681 0 151500 -392.45681 -392.45681 -0.019248916 -0.011499243 -0.023797559 -0.022449947 -392.45681 0 151600 -392.45681 -392.45681 -0.0017012178 0.0032303171 -0.0019695621 -0.0063644083 -392.45681 0 151700 -392.45681 -392.45681 -0.0030000011 -0.0030414786 -0.0041035717 -0.001854953 -392.45681 0 151800 -392.45681 -392.45681 -1.8752759e-07 -1.4002279e-07 -1.2789022e-07 -2.9466975e-07 -392.45681 0 151899 -392.45681 -392.45681 -7.3290484e-10 -1.0415861e-09 -2.1485675e-10 -9.4227172e-10 -392.45681 0 Loop time of 0.893381 on 1 procs for 891 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.45529936 -392.456807184 -392.456807184 Force two-norm initial, final = 0.442324 3.65194e-12 Force max component initial, final = 0.422429 1.25665e-12 Final line search alpha, max atom move = 1 1.25665e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72176 | 0.72176 | 0.72176 | 0.0 | 80.79 Neigh | 0.042807 | 0.042807 | 0.042807 | 0.0 | 4.79 Comm | 0.020737 | 0.020737 | 0.020737 | 0.0 | 2.32 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.09 Other | | 0.1071 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151899 -392.42566 -392.42566 103.3294 7.8228375 26.798238 275.36713 -392.42566 0 151900 -392.4257 -392.4257 -78.364722 -111.63789 -101.98392 -21.472352 -392.4257 0 152000 -392.42661 -392.42661 -1.8524323 12.809511 -1.7182796 -16.648529 -392.42661 0 152100 -392.42661 -392.42661 0.17092673 -0.15613025 0.20944636 0.45946408 -392.42661 0 152152 -392.42661 -392.42661 0.001316812 0.017874088 0.005286604 -0.019210256 -392.42661 0 Loop time of 0.323885 on 1 procs for 253 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 = -392.425662949 -392.426613924 -392.426613924 Force two-norm initial, final = 0.347438 3.67323e-05 Force max component initial, final = 0.332205 2.31756e-05 Final line search alpha, max atom move = 1 2.31756e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27327 | 0.27327 | 0.27327 | 0.0 | 84.37 Neigh | 0.02251 | 0.02251 | 0.02251 | 0.0 | 6.95 Comm | 0.007618 | 0.007618 | 0.007618 | 0.0 | 2.35 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.02 Modify | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.08 Other | | 0.02018 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152152 -392.40625 -392.40625 76.083818 17.209473 20.697077 190.3449 -392.40625 0 152200 -392.4067 -392.4067 14.585099 25.313466 24.287713 -5.8458825 -392.4067 0 152300 -392.40671 -392.40671 0.75680494 0.5049847 0.92460034 0.84082979 -392.40671 0 152400 -392.40671 -392.40671 0.67489142 0.59798763 0.1424261 1.2842605 -392.40671 0 152500 -392.40671 -392.40671 0.88555705 0.60291666 1.6659204 0.38783403 -392.40671 0 152600 -392.40671 -392.40671 -0.35058803 -0.7665355 -0.0091532927 -0.27607531 -392.40671 0 152700 -392.40671 -392.40671 -0.35176236 -0.0059718729 -0.46806947 -0.58124573 -392.40671 0 152800 -392.40671 -392.40671 -0.1084437 -0.025580105 -0.23663659 -0.063114391 -392.40671 0 152900 -392.40671 -392.40671 0.036483024 0.064230305 0.022030601 0.023188167 -392.40671 0 153000 -392.40671 -392.40671 0.00031066235 0.0028113091 -0.00134172 -0.00053760205 -392.40671 0 153065 -392.40671 -392.40671 -4.1620467e-06 -1.1500324e-05 -8.2119075e-06 7.2260917e-06 -392.40671 0 Loop time of 0.864829 on 1 procs for 913 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 = -392.406251236 -392.406713792 -392.406713792 Force two-norm initial, final = 0.241116 6.18715e-08 Force max component initial, final = 0.229679 1.55704e-08 Final line search alpha, max atom move = 1 1.55704e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71602 | 0.71602 | 0.71602 | 0.0 | 82.79 Neigh | 0.025597 | 0.025597 | 0.025597 | 0.0 | 2.96 Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 2.61 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.11 Other | | 0.09948 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13113 ave 13113 max 13113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13113 Ave neighs/atom = 113.043 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153065 -392.39663 -392.39663 37.791697 4.8768974 10.119434 98.37876 -392.39663 0 153100 -392.39675 -392.39675 -1.3374004 4.4349582 5.5757787 -14.022938 -392.39675 0 153200 -392.39676 -392.39676 -0.27800766 -0.22963638 -0.17660928 -0.42777732 -392.39676 0 153300 -392.39676 -392.39676 -0.49749546 -0.15627007 -0.91258819 -0.42362811 -392.39676 0 153400 -392.39676 -392.39676 -0.099635331 -0.26480194 -0.013992394 -0.02011166 -392.39676 0 153500 -392.39676 -392.39676 -0.029531 -0.03270617 -0.025066301 -0.030820528 -392.39676 0 153600 -392.39676 -392.39676 0.0040880218 0.0047224349 0.0043225059 0.0032191245 -392.39676 0 153700 -392.39676 -392.39676 0.0041028882 0.0066902715 -0.0015419468 0.0071603398 -392.39676 0 153800 -392.39676 -392.39676 5.9946094e-05 0.00013104603 -5.0895405e-06 5.3881793e-05 -392.39676 0 153900 -392.39676 -392.39676 -3.2072954e-07 -2.8009238e-07 -3.9273574e-07 -2.893605e-07 -392.39676 0 153987 -392.39676 -392.39676 -4.6288063e-09 -3.7104132e-09 -5.8984275e-09 -4.2775781e-09 -392.39676 0 Loop time of 0.848437 on 1 procs for 922 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 = -392.39662855 -392.396755741 -392.396755741 Force two-norm initial, final = 0.124216 1.07615e-11 Force max component initial, final = 0.118726 7.11885e-12 Final line search alpha, max atom move = 1 7.11885e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73468 | 0.73468 | 0.73468 | 0.0 | 86.59 Neigh | 0.023405 | 0.023405 | 0.023405 | 0.0 | 2.76 Comm | 0.02053 | 0.02053 | 0.02053 | 0.0 | 2.42 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.11 Other | | 0.06872 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13097 ave 13097 max 13097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13097 Ave neighs/atom = 112.905 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153987 -392.39617 -392.39617 3.1764286 2.2546278 -2.1314051 9.4060632 -392.39617 0 154000 -392.39617 -392.39617 0.12160727 4.9611246 -3.269832 -1.3264708 -392.39617 0 154100 -392.39618 -392.39618 -0.071233642 0.017137542 -0.077885769 -0.1529527 -392.39618 0 154200 -392.39618 -392.39618 -0.014352659 -0.016914423 -0.0059812045 -0.020162349 -392.39618 0 154300 -392.39618 -392.39618 -0.00061468081 -0.00054694952 -0.000602204 -0.0006948889 -392.39618 0 154400 -392.39618 -392.39618 3.8819961e-06 1.2860173e-05 5.591485e-07 -1.7733336e-06 -392.39618 0 154481 -392.39618 -392.39618 4.9227723e-08 9.9962305e-08 8.3240243e-09 3.9396841e-08 -392.39618 0 Loop time of 0.521475 on 1 procs for 494 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 = -392.396168762 -392.396175531 -392.396175531 Force two-norm initial, final = 0.0144019 1.31072e-10 Force max component initial, final = 0.0113523 1.20646e-10 Final line search alpha, max atom move = 1 1.20646e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45337 | 0.45337 | 0.45337 | 0.0 | 86.94 Neigh | 0.0026238 | 0.0026238 | 0.0026238 | 0.0 | 0.50 Comm | 0.011081 | 0.011081 | 0.011081 | 0.0 | 2.12 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.09 Other | | 0.05384 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13093 ave 13093 max 13093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13093 Ave neighs/atom = 112.871 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154481 -392.40488 -392.40488 -30.558225 2.1378351 -14.562306 -79.250204 -392.40488 0 154500 -392.40496 -392.40496 19.171725 24.575892 30.931933 2.0073515 -392.40496 0 154600 -392.40497 -392.40497 -0.39139444 -1.1702084 0.14532071 -0.14929565 -392.40497 0 154700 -392.40497 -392.40497 0.82287624 0.17554504 1.5431129 0.74997075 -392.40497 0 154800 -392.40498 -392.40498 0.23859465 0.18885872 -0.18363608 0.71056131 -392.40498 0 154900 -392.40498 -392.40498 0.0010236124 0.0071247213 0.013250342 -0.017304226 -392.40498 0 154966 -392.40498 -392.40498 0.0050452376 0.0053167428 -0.0088948044 0.018713774 -392.40498 0 Loop time of 0.737248 on 1 procs for 485 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 = -392.404879467 -392.404975111 -392.404975111 Force two-norm initial, final = 0.101632 2.76721e-05 Force max component initial, final = 0.0956487 2.25859e-05 Final line search alpha, max atom move = 1 2.25859e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5588 | 0.5588 | 0.5588 | 0.0 | 75.80 Neigh | 0.023582 | 0.023582 | 0.023582 | 0.0 | 3.20 Comm | 0.061642 | 0.061642 | 0.061642 | 0.0 | 8.36 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.07 Other | | 0.09256 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13086 ave 13086 max 13086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13086 Ave neighs/atom = 112.81 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154966 -392.42336 -392.42336 -70.087821 -11.959589 -25.636834 -172.66704 -392.42336 0 155000 -392.42374 -392.42374 21.231953 0.46668166 45.323287 17.905891 -392.42374 0 155100 -392.42377 -392.42377 -0.11849405 0.19468682 -0.57823947 0.028070498 -392.42377 0 155200 -392.42377 -392.42377 0.06996352 0.11036846 -0.0076970853 0.10721918 -392.42377 0 155300 -392.42377 -392.42377 0.12050482 0.10665023 0.40725339 -0.15238916 -392.42377 0 155400 -392.42377 -392.42377 0.0028668133 -0.00086088505 0.0068834698 0.0025778552 -392.42377 0 155421 -392.42377 -392.42377 -0.00048042673 -0.00041396454 -0.00048477867 -0.00054253697 -392.42377 0 Loop time of 0.642299 on 1 procs for 455 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 = -392.423363986 -392.423771766 -392.423771766 Force two-norm initial, final = 0.219501 1.14093e-06 Force max component initial, final = 0.208382 6.54747e-07 Final line search alpha, max atom move = 1 6.54747e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51358 | 0.51358 | 0.51358 | 0.0 | 79.96 Neigh | 0.031888 | 0.031888 | 0.031888 | 0.0 | 4.96 Comm | 0.042143 | 0.042143 | 0.042143 | 0.0 | 6.56 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0043299 | 0.0043299 | 0.0043299 | 0.0 | 0.67 Other | | 0.05024 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155421 -392.4522 -392.4522 -99.98579 -8.0200748 -32.061036 -259.87626 -392.4522 0 155500 -392.45307 -392.45307 1.1274517 -12.526961 18.668018 -2.7587026 -392.45307 0 155600 -392.45309 -392.45309 0.17901974 -0.72728713 0.023384404 1.2409619 -392.45309 0 155700 -392.45309 -392.45309 -0.078610417 -0.26780472 1.4087498 -1.3767764 -392.45309 0 155800 -392.45309 -392.45309 0.019971539 -0.038163084 0.025964949 0.072112753 -392.45309 0 155900 -392.45309 -392.45309 2.2780857e-05 0.00066005119 -0.00038464386 -0.00020706476 -392.45309 0 156000 -392.45309 -392.45309 2.3592984e-07 -2.6297578e-06 -4.8235368e-06 8.1610841e-06 -392.45309 0 156100 -392.45309 -392.45309 2.1097066e-09 1.6167038e-08 -3.0750968e-08 2.091305e-08 -392.45309 0 156135 -392.45309 -392.45309 3.4831144e-08 3.6789044e-08 2.7784689e-08 3.9919699e-08 -392.45309 0 Loop time of 0.62105 on 1 procs for 714 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 = -392.45219828 -392.453091022 -392.453091022 Force two-norm initial, final = 0.328256 7.40855e-11 Force max component initial, final = 0.313587 4.81697e-11 Final line search alpha, max atom move = 1 4.81697e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46746 | 0.46746 | 0.46746 | 0.0 | 75.27 Neigh | 0.044996 | 0.044996 | 0.044996 | 0.0 | 7.25 Comm | 0.017735 | 0.017735 | 0.017735 | 0.0 | 2.86 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.09 Other | | 0.09015 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13106 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13106 Ave neighs/atom = 112.983 Neighbor list builds = 84 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156135 -392.49125 -392.49125 -114.67902 22.586301 -31.253634 -335.36972 -392.49125 0 156200 -392.49266 -392.49266 -14.243232 -0.17434794 -26.862013 -15.693337 -392.49266 0 156300 -392.4927 -392.4927 0.29870387 1.5287006 1.046771 -1.6793599 -392.4927 0 156400 -392.4927 -392.4927 1.7864152 -0.077468279 2.8239557 2.6127581 -392.4927 0 156500 -392.4927 -392.4927 -0.064441533 0.37522072 0.33765583 -0.90620115 -392.4927 0 156600 -392.4927 -392.4927 -0.011823426 0.00051477013 -0.096272668 0.060287621 -392.4927 0 156646 -392.4927 -392.4927 -0.0041235139 -0.00065812116 -0.0098916819 -0.0018207388 -392.4927 0 Loop time of 0.35564 on 1 procs for 511 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 = -392.491245958 -392.492698886 -392.492698886 Force two-norm initial, final = 0.422651 1.27152e-05 Force max component initial, final = 0.404603 1.19314e-05 Final line search alpha, max atom move = 1 1.19314e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2875 | 0.2875 | 0.2875 | 0.0 | 80.84 Neigh | 0.02248 | 0.02248 | 0.02248 | 0.0 | 6.32 Comm | 0.011761 | 0.011761 | 0.011761 | 0.0 | 3.31 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.12 Other | | 0.03339 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13121 ave 13121 max 13121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13121 Ave neighs/atom = 113.112 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156646 -392.5393 -392.5393 -119.17013 69.681114 -27.166813 -400.02468 -392.5393 0 156700 -392.54128 -392.54128 -6.8034876 -3.4576706 -12.209629 -4.7431636 -392.54128 0 156800 -392.54134 -392.54134 1.2365118 1.873957 0.64392041 1.1916579 -392.54134 0 156900 -392.54134 -392.54134 -0.063908364 -0.35104903 -0.079446976 0.23877091 -392.54134 0 157000 -392.54134 -392.54134 9.9312389e-07 -4.5448602e-05 5.7043503e-05 -8.6155295e-06 -392.54134 0 157019 -392.54134 -392.54134 0.00015999662 0.0042536013 -0.00037716738 -0.0033964441 -392.54134 0 Loop time of 0.429088 on 1 procs for 373 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 = -392.539303805 -392.541339283 -392.541339283 Force two-norm initial, final = 0.508759 6.62289e-06 Force max component initial, final = 0.482496 5.1287e-06 Final line search alpha, max atom move = 1 5.1287e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30812 | 0.30812 | 0.30812 | 0.0 | 71.81 Neigh | 0.052287 | 0.052287 | 0.052287 | 0.0 | 12.19 Comm | 0.030457 | 0.030457 | 0.030457 | 0.0 | 7.10 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.09 Other | | 0.03777 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157019 -392.59458 -392.59458 -131.84273 93.521077 -24.259491 -464.78979 -392.59458 0 157100 -392.59729 -392.59729 -2.6828116 15.137748 -6.8842693 -16.301914 -392.59729 0 157200 -392.59732 -392.59732 -2.893973 -4.5989422 -3.7611489 -0.32182797 -392.59732 0 157300 -392.59732 -392.59732 0.077497737 0.13220147 0.00047729204 0.099814443 -392.59732 0 157400 -392.59732 -392.59732 0.051276936 0.14670313 -0.07427422 0.081401898 -392.59732 0 157500 -392.59732 -392.59732 -0.0002460524 -0.0020751415 0.0057332471 -0.0043962628 -392.59732 0 157527 -392.59732 -392.59732 0.00028076807 0.00031602329 0.00029147011 0.00023481082 -392.59732 0 Loop time of 0.39482 on 1 procs for 508 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 = -392.594582067 -392.597323066 -392.597323066 Force two-norm initial, final = 0.592957 6.75582e-07 Force max component initial, final = 0.560483 3.80926e-07 Final line search alpha, max atom move = 1 3.80926e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30445 | 0.30445 | 0.30445 | 0.0 | 77.11 Neigh | 0.033656 | 0.033656 | 0.033656 | 0.0 | 8.52 Comm | 0.014306 | 0.014306 | 0.014306 | 0.0 | 3.62 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.13 Other | | 0.04181 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157527 -392.65656 -392.65656 -169.72339 59.904245 -21.19204 -547.88237 -392.65656 0 157600 -392.66028 -392.66028 4.9135536 -10.108778 22.134561 2.714878 -392.66028 0 157700 -392.66034 -392.66034 -1.4609025 -2.6525548 0.28077353 -2.0109263 -392.66034 0 157800 -392.66034 -392.66034 0.53592928 -1.0841419 -0.12755289 2.8194826 -392.66034 0 157900 -392.66034 -392.66034 -0.049744482 0.98234932 -0.48302913 -0.64855364 -392.66034 0 158000 -392.66034 -392.66034 -0.16666346 -0.19023627 -0.17355669 -0.13619742 -392.66034 0 158100 -392.66034 -392.66034 -0.0053313441 -0.0067835517 -0.0048552907 -0.0043551898 -392.66034 0 158110 -392.66034 -392.66034 -0.0014954252 -0.0026312362 -0.002939253 0.0010842136 -392.66034 0 Loop time of 0.613596 on 1 procs for 583 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 = -392.656558211 -392.660340024 -392.660340024 Force two-norm initial, final = 0.688704 8.41953e-06 Force max component initial, final = 0.660514 3.54251e-06 Final line search alpha, max atom move = 1 3.54251e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47924 | 0.47924 | 0.47924 | 0.0 | 78.10 Neigh | 0.044061 | 0.044061 | 0.044061 | 0.0 | 7.18 Comm | 0.031003 | 0.031003 | 0.031003 | 0.0 | 5.05 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.09 Other | | 0.05858 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158110 -392.72569 -392.72569 -205.1969 34.09615 -21.054764 -628.6321 -392.72569 0 158200 -392.73056 -392.73056 1.9938227 9.0471693 -1.7849087 -1.2807924 -392.73056 0 158300 -392.73062 -392.73062 3.0147061 4.4702714 -0.13793076 4.7117777 -392.73062 0 158400 -392.73062 -392.73062 -0.17571215 -0.2563567 0.1347144 -0.40549414 -392.73062 0 158500 -392.73062 -392.73062 -0.018891884 0.26086673 0.15472376 -0.47226614 -392.73062 0 158600 -392.73062 -392.73062 -0.00044532838 -0.0044812464 -0.0022764521 0.0054217134 -392.73062 0 158700 -392.73062 -392.73062 -0.0013945027 -0.0013168548 -0.0016822411 -0.0011844123 -392.73062 0 158800 -392.73062 -392.73062 -0.00017877942 -0.00015685243 -0.00017753241 -0.00020195341 -392.73062 0 158900 -392.73062 -392.73062 3.0504257e-09 4.7159387e-08 -6.1380897e-09 -3.187002e-08 -392.73062 0 158951 -392.73062 -392.73062 -4.8418327e-09 -8.471694e-09 -3.9490254e-09 -2.1047787e-09 -392.73062 0 Loop time of 0.659816 on 1 procs for 841 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 = -392.725692257 -392.730622881 -392.730622881 Force two-norm initial, final = 0.78527 1.36195e-11 Force max component initial, final = 0.757624 1.02045e-11 Final line search alpha, max atom move = 1 1.02045e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52399 | 0.52399 | 0.52399 | 0.0 | 79.41 Neigh | 0.038675 | 0.038675 | 0.038675 | 0.0 | 5.86 Comm | 0.023434 | 0.023434 | 0.023434 | 0.0 | 3.55 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.13 Other | | 0.07267 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158951 -392.80178 -392.80178 -236.2757 6.0068148 -25.433754 -689.40015 -392.80178 0 159000 -392.8074 -392.8074 -43.174775 -34.686442 -84.901652 -9.9362301 -392.8074 0 159100 -392.8077 -392.8077 -12.305394 -13.624065 -10.87786 -12.414255 -392.8077 0 159200 -392.8077 -392.8077 -1.651643 -0.69816343 -2.3443315 -1.9124339 -392.8077 0 159300 -392.8077 -392.8077 -0.042833641 -0.089967579 -0.014849737 -0.023683605 -392.8077 0 159400 -392.8077 -392.8077 0.20497753 0.33234639 0.0033312046 0.27925501 -392.8077 0 159500 -392.8077 -392.8077 0.14566028 -0.057792174 0.19419231 0.3005807 -392.8077 0 159600 -392.8077 -392.8077 0.31846093 0.62572295 0.22639865 0.10326118 -392.8077 0 159700 -392.8077 -392.8077 0.16881039 0.26862962 -0.070371722 0.30817326 -392.8077 0 159800 -392.8077 -392.8077 0.00021578743 -0.00022580081 -0.00029465639 0.0011678195 -392.8077 0 159900 -392.8077 -392.8077 0.0011696625 0.00078707366 0.0015012426 0.0012206713 -392.8077 0 160000 -392.8077 -392.8077 5.0829832e-07 1.1550721e-06 2.895421e-06 -2.5255981e-06 -392.8077 0 160071 -392.8077 -392.8077 -6.1595918e-08 -5.5222706e-08 -5.5702624e-08 -7.3862424e-08 -392.8077 0 Loop time of 1.19539 on 1 procs for 1120 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.801779261 -392.807701443 -392.807701443 Force two-norm initial, final = 0.859254 1.52239e-10 Force max component initial, final = 0.830545 8.89986e-11 Final line search alpha, max atom move = 1 8.89986e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99498 | 0.99498 | 0.99498 | 0.0 | 83.23 Neigh | 0.035495 | 0.035495 | 0.035495 | 0.0 | 2.97 Comm | 0.041023 | 0.041023 | 0.041023 | 0.0 | 3.43 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.09 Other | | 0.1226 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160071 -392.88301 -392.88301 -244.55143 -12.120853 -17.549142 -703.9843 -392.88301 0 160100 -392.88867 -392.88867 21.152958 -133.50824 68.493793 128.47333 -392.88867 0 160200 -392.88913 -392.88913 -1.1290724 -2.8734255 0.28019555 -0.79398708 -392.88913 0 160300 -392.88914 -392.88914 -0.66748685 -0.15627864 0.095455108 -1.941637 -392.88914 0 160400 -392.88914 -392.88914 -0.064392386 0.12024791 0.91436484 -1.2277899 -392.88914 0 160500 -392.88914 -392.88914 -0.9455914 -1.1691854 -0.9905839 -0.67700486 -392.88914 0 160554 -392.88914 -392.88914 -0.00092046283 -0.014576738 0.029564098 -0.017748748 -392.88914 0 Loop time of 0.516567 on 1 procs for 483 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 = -392.883008315 -392.889138871 -392.889138871 Force two-norm initial, final = 0.877347 5.51253e-05 Force max component initial, final = 0.847755 3.55875e-05 Final line search alpha, max atom move = 1 3.55875e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3629 | 0.3629 | 0.3629 | 0.0 | 70.25 Neigh | 0.089216 | 0.089216 | 0.089216 | 0.0 | 17.27 Comm | 0.028075 | 0.028075 | 0.028075 | 0.0 | 5.44 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.09 Other | | 0.03584 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160554 -392.9644 -392.9644 -228.16213 -30.261963 5.6519551 -659.87639 -392.9644 0 160600 -392.96966 -392.96966 -19.279365 -8.6241952 -24.788769 -24.425132 -392.96966 0 160700 -392.96981 -392.96981 -2.5197404 -2.5666289 -2.1793729 -2.8132195 -392.96981 0 160800 -392.96981 -392.96981 -1.6353004 -2.8708087 -1.3098083 -0.72528423 -392.96981 0 160900 -392.96982 -392.96982 -0.81828771 0.52834994 0.18198532 -3.1651984 -392.96982 0 161000 -392.96982 -392.96982 1.060568 -0.20308346 0.97724703 2.4075405 -392.96982 0 161100 -392.96982 -392.96982 0.040067035 0.0093724748 -0.039097784 0.14992641 -392.96982 0 161200 -392.96982 -392.96982 0.087547464 0.11983326 0.12961882 0.013190309 -392.96982 0 161300 -392.96982 -392.96982 0.0059418325 -4.0935485e-05 0.0010701376 0.016796296 -392.96982 0 161400 -392.96982 -392.96982 -0.00031387682 -0.00054039841 -0.00015333444 -0.00024789763 -392.96982 0 161413 -392.96982 -392.96982 7.1230491e-05 0.0004680136 0.0002954135 -0.00054973563 -392.96982 0 Loop time of 0.603711 on 1 procs for 859 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.964403068 -392.969823129 -392.969823129 Force two-norm initial, final = 0.823922 9.81573e-07 Force max component initial, final = 0.794313 6.61863e-07 Final line search alpha, max atom move = 1 6.61863e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48225 | 0.48225 | 0.48225 | 0.0 | 79.88 Neigh | 0.035489 | 0.035489 | 0.035489 | 0.0 | 5.88 Comm | 0.021221 | 0.021221 | 0.021221 | 0.0 | 3.52 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.14 Other | | 0.06374 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161413 -393.03881 -393.03881 -186.67485 -46.737601 41.772221 -555.05918 -393.03881 0 161500 -393.04272 -393.04272 18.947886 72.399298 -14.678608 -0.87703042 -393.04272 0 161600 -393.04276 -393.04276 0.50380496 0.011225295 0.77168024 0.72850935 -393.04276 0 161700 -393.04276 -393.04276 -0.32390967 0.20836069 -0.41045068 -0.76963902 -393.04276 0 161800 -393.04276 -393.04276 -0.15378777 -0.20593271 -0.3352881 0.0798575 -393.04276 0 161900 -393.04276 -393.04276 -0.17862332 -0.1474451 -0.16927007 -0.21915481 -393.04276 0 162000 -393.04276 -393.04276 -0.092662615 -0.078460033 -0.13365869 -0.065869126 -393.04276 0 162100 -393.04276 -393.04276 -0.1082946 -0.09333434 -0.12427542 -0.10727403 -393.04276 0 162200 -393.04276 -393.04276 -0.00043903771 -0.0058589362 0.0020211908 0.0025206322 -393.04276 0 162284 -393.04276 -393.04276 -6.316785e-05 -8.4254136e-05 -3.3139751e-05 -7.2109663e-05 -393.04276 0 Loop time of 0.618294 on 1 procs for 871 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.038808059 -393.042757556 -393.042757556 Force two-norm initial, final = 0.698229 1.61529e-07 Force max component initial, final = 0.667905 1.01344e-07 Final line search alpha, max atom move = 1 1.01344e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50716 | 0.50716 | 0.50716 | 0.0 | 82.03 Neigh | 0.019422 | 0.019422 | 0.019422 | 0.0 | 3.14 Comm | 0.021289 | 0.021289 | 0.021289 | 0.0 | 3.44 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.14 Other | | 0.06941 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13213 ave 13213 max 13213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13213 Ave neighs/atom = 113.905 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162284 -393.09842 -393.09842 -130.91661 -71.340218 85.519005 -406.92863 -393.09842 0 162300 -393.1004 -393.1004 -14.750966 -50.914712 -45.739495 52.401309 -393.1004 0 162400 -393.10067 -393.10067 20.408932 18.986125 23.022701 19.217968 -393.10067 0 162500 -393.10067 -393.10067 -0.50515153 -1.1652697 -1.1697266 0.81954178 -393.10067 0 162600 -393.10067 -393.10067 -0.26053147 0.055074819 -0.39470541 -0.44196381 -393.10067 0 162700 -393.10067 -393.10067 0.005627531 -0.029940132 0.054884845 -0.0080621206 -393.10067 0 162800 -393.10067 -393.10067 0.0012475048 0.0018423771 0.00055465356 0.0013454837 -393.10067 0 162900 -393.10067 -393.10067 0.00010532219 0.00020872854 -9.7146379e-05 0.0002043844 -393.10067 0 163000 -393.10067 -393.10067 6.8222609e-08 6.2206728e-08 5.167081e-08 9.079029e-08 -393.10067 0 163100 -393.10067 -393.10067 -2.0792895e-09 1.2019907e-09 -1.8064522e-09 -5.633407e-09 -393.10067 0 163132 -393.10067 -393.10067 4.6878811e-11 -1.1035902e-09 8.1304649e-10 4.3118016e-10 -393.10067 0 Loop time of 0.581448 on 1 procs for 848 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 = -393.098419061 -393.100674451 -393.100674451 Force two-norm initial, final = 0.528215 2.59006e-12 Force max component initial, final = 0.48953 1.32734e-12 Final line search alpha, max atom move = 1 1.32734e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47501 | 0.47501 | 0.47501 | 0.0 | 81.69 Neigh | 0.021266 | 0.021266 | 0.021266 | 0.0 | 3.66 Comm | 0.020023 | 0.020023 | 0.020023 | 0.0 | 3.44 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.14 Other | | 0.06414 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13186 Ave neighs/atom = 113.672 Neighbor list builds = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163132 -393.13787 -393.13787 -83.283525 -119.28103 121.33137 -251.90091 -393.13787 0 163200 -393.1388 -393.1388 -11.074763 1.7354942 -7.2613738 -27.698409 -393.1388 0 163300 -393.13882 -393.13882 1.5070391 2.0770866 0.1749495 2.2690811 -393.13882 0 163400 -393.13882 -393.13882 -1.2471185 -2.6455268 -0.81890261 -0.27692609 -393.13882 0 163500 -393.13882 -393.13882 0.010501918 0.0057647081 -0.0020456784 0.027786724 -393.13882 0 163600 -393.13882 -393.13882 0.011717374 0.045315181 0.05202385 -0.062186908 -393.13882 0 163700 -393.13882 -393.13882 0.006542394 0.024660296 -0.0091822602 0.0041491463 -393.13882 0 163800 -393.13882 -393.13882 0.016636034 0.015740445 0.017587992 0.016579664 -393.13882 0 163900 -393.13882 -393.13882 0.00080689916 0.00082215027 0.00073571689 0.00086283033 -393.13882 0 164000 -393.13882 -393.13882 8.5746568e-06 8.1788214e-06 9.1240791e-06 8.42107e-06 -393.13882 0 164100 -393.13882 -393.13882 -4.306921e-08 3.6675591e-10 -9.2976038e-08 -3.6598349e-08 -393.13882 0 164106 -393.13882 -393.13882 -5.7825504e-09 -6.2741159e-09 3.6081474e-09 -1.4681683e-08 -393.13882 0 Loop time of 0.799305 on 1 procs for 974 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 = -393.137869235 -393.13882222 -393.13882222 Force two-norm initial, final = 0.37802 2.367e-11 Force max component initial, final = 0.302981 1.76607e-11 Final line search alpha, max atom move = 1 1.76607e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64887 | 0.64887 | 0.64887 | 0.0 | 81.18 Neigh | 0.021917 | 0.021917 | 0.021917 | 0.0 | 2.74 Comm | 0.023565 | 0.023565 | 0.023565 | 0.0 | 2.95 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.12 Other | | 0.1038 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164106 -393.15566 -393.15566 -30.875789 -149.6242 161.02263 -104.0258 -393.15566 0 164200 -393.15588 -393.15588 0.26298061 1.4569567 0.73971458 -1.4077294 -393.15588 0 164300 -393.15588 -393.15588 -0.50394491 -0.96085319 -0.26789994 -0.28308161 -393.15588 0 164400 -393.15588 -393.15588 -0.41570269 -0.1230304 -0.34877948 -0.77529818 -393.15588 0 164500 -393.15588 -393.15588 -0.032650793 -0.014236656 -0.039473626 -0.044242098 -393.15588 0 164584 -393.15588 -393.15588 -0.00051350229 -0.0010102427 0.00030876522 -0.00083902941 -393.15588 0 Loop time of 0.335303 on 1 procs for 478 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 = -393.15566387 -393.155879399 -393.155879399 Force two-norm initial, final = 0.295434 3.60427e-06 Force max component initial, final = 0.193654 1.21517e-06 Final line search alpha, max atom move = 1 1.21517e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27072 | 0.27072 | 0.27072 | 0.0 | 80.74 Neigh | 0.015998 | 0.015998 | 0.015998 | 0.0 | 4.77 Comm | 0.011743 | 0.011743 | 0.011743 | 0.0 | 3.50 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.14 Other | | 0.03628 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13196 ave 13196 max 13196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13196 Ave neighs/atom = 113.759 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164584 -393.1531 -393.1531 16.058651 -173.80913 191.71965 30.265429 -393.1531 0 164600 -393.15319 -393.15319 0.17692213 3.8193795 -3.9504269 0.66181386 -393.15319 0 164700 -393.15319 -393.15319 0.1265881 0.54249282 0.099353018 -0.26208154 -393.15319 0 164800 -393.15319 -393.15319 0.19358303 0.10217222 0.53609653 -0.057519677 -393.15319 0 164900 -393.15319 -393.15319 0.18625201 0.055195728 0.39489322 0.10866708 -393.15319 0 165000 -393.15319 -393.15319 -0.0029874482 0.11274142 -0.10296643 -0.018737328 -393.15319 0 165100 -393.15319 -393.15319 -0.0012176932 -0.0013142492 -0.00099276077 -0.0013460696 -393.15319 0 165200 -393.15319 -393.15319 1.5955324e-08 -1.0032973e-05 4.088497e-06 5.9923416e-06 -393.15319 0 165300 -393.15319 -393.15319 -1.4343874e-08 7.4667871e-08 1.533433e-08 -1.3303382e-07 -393.15319 0 165380 -393.15319 -393.15319 -1.4322759e-10 -1.3323306e-09 -8.3261464e-11 9.8590924e-10 -393.15319 0 Loop time of 0.550588 on 1 procs for 796 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.153100217 -393.153192075 -393.153192075 Force two-norm initial, final = 0.313858 3.50121e-12 Force max component initial, final = 0.230563 1.60275e-12 Final line search alpha, max atom move = 1 1.60275e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46411 | 0.46411 | 0.46411 | 0.0 | 84.29 Neigh | 0.0040469 | 0.0040469 | 0.0040469 | 0.0 | 0.74 Comm | 0.018343 | 0.018343 | 0.018343 | 0.0 | 3.33 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.14 Other | | 0.06317 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165380 -393.12703 -393.12703 43.303784 -1.1325762 -36.430328 167.47426 -393.12703 0 165400 -393.12737 -393.12737 -10.968871 -16.753388 -8.8234789 -7.3297457 -393.12737 0 165500 -393.12741 -393.12741 1.6636694 2.2899977 -0.18318042 2.8841909 -393.12741 0 165600 -393.12742 -393.12742 -0.07267289 0.060688375 -0.20338828 -0.075318761 -393.12742 0 165700 -393.12742 -393.12742 -0.0054089408 -0.031525948 -0.016357038 0.031656163 -393.12742 0 165800 -393.12742 -393.12742 -0.00058729624 -0.0022542313 -0.0028742267 0.0033665692 -393.12742 0 165900 -393.12742 -393.12742 7.2507949e-06 8.4361914e-06 2.2984932e-05 -9.6687388e-06 -393.12742 0 166000 -393.12742 -393.12742 -5.9031552e-08 -2.6824047e-07 -7.2967256e-07 8.2081837e-07 -393.12742 0 166100 -393.12742 -393.12742 2.7937106e-08 5.7612301e-08 -1.718362e-08 4.3382638e-08 -393.12742 0 166192 -393.12742 -393.12742 2.3328102e-09 2.336862e-09 2.4219136e-09 2.2396549e-09 -393.12742 0 Loop time of 0.573978 on 1 procs for 812 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 = -393.127030534 -393.127415593 -393.127415593 Force two-norm initial, final = 0.215519 6.24464e-12 Force max component initial, final = 0.201409 2.91303e-12 Final line search alpha, max atom move = 1 2.91303e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.472 | 0.472 | 0.472 | 0.0 | 82.23 Neigh | 0.017435 | 0.017435 | 0.017435 | 0.0 | 3.04 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 3.46 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.14 Other | | 0.06372 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166192 -393.10327 -393.10327 52.453962 -198.37054 182.49587 173.23656 -393.10327 0 166200 -393.10366 -393.10366 -1.9711884 1.8593797 -11.01872 3.2457755 -393.10366 0 166300 -393.10375 -393.10375 0.94199952 1.1175754 1.8136616 -0.10523841 -393.10375 0 166400 -393.10375 -393.10375 -0.21740997 -0.13193802 -0.31203696 -0.20825493 -393.10375 0 166500 -393.10375 -393.10375 -0.049306665 -0.14348886 -0.0044784952 4.7363966e-05 -393.10375 0 166600 -393.10375 -393.10375 -0.0055163127 0.10093515 -0.11262626 -0.0048578307 -393.10375 0 166700 -393.10375 -393.10375 -0.0076419015 -0.010962461 0.021368029 -0.033331273 -393.10375 0 166711 -393.10375 -393.10375 0.021473503 0.018030183 0.022896665 0.023493663 -393.10375 0 Loop time of 0.534596 on 1 procs for 519 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 = -393.103274084 -393.103754171 -393.103754171 Force two-norm initial, final = 0.39096 4.53559e-05 Force max component initial, final = 0.238578 2.82532e-05 Final line search alpha, max atom move = 1 2.82532e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44728 | 0.44728 | 0.44728 | 0.0 | 83.67 Neigh | 0.021495 | 0.021495 | 0.021495 | 0.0 | 4.02 Comm | 0.011616 | 0.011616 | 0.011616 | 0.0 | 2.17 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.09 Other | | 0.05359 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166711 -393.06898 -393.06898 73.144646 -199.20158 176.43513 242.20039 -393.06898 0 166800 -393.0698 -393.0698 -12.28555 -17.570293 -16.135967 -3.150392 -393.0698 0 166900 -393.0698 -393.0698 0.25804421 0.018843783 0.66527829 0.090010541 -393.0698 0 167000 -393.0698 -393.0698 -0.13891905 -0.31615991 0.14056166 -0.24115891 -393.0698 0 167100 -393.0698 -393.0698 -0.0037443727 -0.003580828 -0.0032628547 -0.0043894353 -393.0698 0 167173 -393.0698 -393.0698 0.00014084862 0.00011793958 0.00017256284 0.00013204345 -393.0698 0 Loop time of 0.318139 on 1 procs for 462 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.068975968 -393.06980197 -393.06980197 Force two-norm initial, final = 0.441919 3.35008e-07 Force max component initial, final = 0.29131 2.07529e-07 Final line search alpha, max atom move = 1 2.07529e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25574 | 0.25574 | 0.25574 | 0.0 | 80.39 Neigh | 0.017662 | 0.017662 | 0.017662 | 0.0 | 5.55 Comm | 0.011001 | 0.011001 | 0.011001 | 0.0 | 3.46 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.15 Other | | 0.03318 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167173 -393.03028 -393.03028 84.588344 -175.54684 156.25042 273.06145 -393.03028 0 167200 -393.03121 -393.03121 8.97325 12.928885 5.8519775 8.1388874 -393.03121 0 167300 -393.03128 -393.03128 -0.35897667 -1.6683411 -1.3040581 1.8954692 -393.03128 0 167400 -393.03128 -393.03128 -0.16751212 -0.62048493 0.039962373 0.077986205 -393.03128 0 167500 -393.03128 -393.03128 -0.00060281049 -0.0042773755 0.0005500566 0.0019188875 -393.03128 0 167526 -393.03128 -393.03128 7.2090561e-05 -0.0038032844 -0.0014868875 0.0055064435 -393.03128 0 Loop time of 0.303547 on 1 procs for 353 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 = -393.030282433 -393.031279529 -393.031279529 Force two-norm initial, final = 0.444576 8.50761e-06 Force max component initial, final = 0.328459 6.62284e-06 Final line search alpha, max atom move = 1 6.62284e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25578 | 0.25578 | 0.25578 | 0.0 | 84.26 Neigh | 0.014617 | 0.014617 | 0.014617 | 0.0 | 4.82 Comm | 0.008357 | 0.008357 | 0.008357 | 0.0 | 2.75 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.10 Other | | 0.02441 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167526 -392.99291 -392.99291 102.58167 -105.43223 137.3246 275.85264 -392.99291 0 167600 -392.99389 -392.99389 -0.62744533 2.7106147 -7.638088 3.0451373 -392.99389 0 167700 -392.9939 -392.9939 -0.21927048 -0.32846684 -0.34052144 0.011176832 -392.9939 0 167800 -392.9939 -392.9939 -0.2051563 -0.21858907 -0.14583299 -0.25104683 -392.9939 0 167900 -392.9939 -392.9939 -0.037555371 -0.026893014 -0.053304723 -0.032468378 -392.9939 0 168000 -392.9939 -392.9939 -0.0019310159 -0.0019230458 -0.0024581722 -0.0014118298 -392.9939 0 168100 -392.9939 -392.9939 -0.00023615172 -0.00078919381 0.00049092069 -0.00041018205 -392.9939 0 168200 -392.9939 -392.9939 -3.7337819e-05 -8.0617993e-05 -6.3028104e-05 3.1632638e-05 -392.9939 0 168264 -392.9939 -392.9939 3.7235349e-07 4.250672e-07 3.2063461e-07 3.7135866e-07 -392.9939 0 Loop time of 1.01497 on 1 procs for 738 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.992907476 -392.993898989 -392.993898989 Force two-norm initial, final = 0.404427 5.37428e-09 Force max component initial, final = 0.331855 1.27966e-09 Final line search alpha, max atom move = 1 1.27966e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80913 | 0.80913 | 0.80913 | 0.0 | 79.72 Neigh | 0.011108 | 0.011108 | 0.011108 | 0.0 | 1.09 Comm | 0.041553 | 0.041553 | 0.041553 | 0.0 | 4.09 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.07 Other | | 0.1524 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168264 -392.96118 -392.96118 98.591127 -52.385202 111.00465 237.15393 -392.96118 0 168300 -392.9619 -392.9619 -5.4607143 -5.6747092 -3.7926496 -6.9147842 -392.9619 0 168400 -392.96194 -392.96194 0.68259634 1.4783278 0.7937172 -0.22425602 -392.96194 0 168500 -392.96194 -392.96194 0.59696542 -0.075878794 0.60208497 1.2646901 -392.96194 0 168600 -392.96194 -392.96194 0.065524561 0.12601678 0.077773277 -0.0072163739 -392.96194 0 168700 -392.96194 -392.96194 -0.00022624898 5.050798e-05 -0.00069124472 -3.8010215e-05 -392.96194 0 168800 -392.96194 -392.96194 -1.1827046e-05 4.5019251e-05 -7.2109899e-05 -8.3904903e-06 -392.96194 0 168900 -392.96194 -392.96194 -5.4877062e-06 -6.0733215e-06 -4.7056383e-06 -5.6841589e-06 -392.96194 0 169000 -392.96194 -392.96194 -6.7863097e-07 -1.1131225e-06 -2.7701475e-07 -6.4575562e-07 -392.96194 0 169042 -392.96194 -392.96194 -1.4980697e-08 -2.5000956e-08 -2.3086298e-09 -1.7632505e-08 -392.96194 0 Loop time of 0.54139 on 1 procs for 778 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 = -392.961181894 -392.961935866 -392.961935866 Force two-norm initial, final = 0.333255 4.70589e-11 Force max component initial, final = 0.28534 3.00876e-11 Final line search alpha, max atom move = 1 3.00876e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44374 | 0.44374 | 0.44374 | 0.0 | 81.96 Neigh | 0.028208 | 0.028208 | 0.028208 | 0.0 | 5.21 Comm | 0.016302 | 0.016302 | 0.016302 | 0.0 | 3.01 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.12 Other | | 0.05236 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169042 -392.93714 -392.93714 73.862956 -34.715251 79.459699 176.84442 -392.93714 0 169100 -392.93757 -392.93757 -1.4760615 -0.92057185 -1.2635651 -2.2440476 -392.93757 0 169200 -392.93758 -392.93758 0.48187071 0.59049539 0.5119942 0.34312253 -392.93758 0 169300 -392.93758 -392.93758 0.3225578 0.37729043 0.36273053 0.22765245 -392.93758 0 169400 -392.93758 -392.93758 -0.00012928771 -0.025011554 -0.031452957 0.056076648 -392.93758 0 169500 -392.93758 -392.93758 0.012248704 0.012236895 0.0040302944 0.020478922 -392.93758 0 169600 -392.93758 -392.93758 0.0012492424 0.0057511453 0.0019805345 -0.0039839526 -392.93758 0 169700 -392.93758 -392.93758 -0.0006807779 -0.00017412595 -0.0015487505 -0.00031945727 -392.93758 0 169800 -392.93758 -392.93758 -0.0002396348 -0.00033818134 -0.00029722398 -8.3499082e-05 -392.93758 0 169804 -392.93758 -392.93758 -7.2821779e-06 -3.4010996e-06 -4.7650386e-06 -1.3680396e-05 -392.93758 0 Loop time of 0.491477 on 1 procs for 762 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.937142631 -392.937577422 -392.937577422 Force two-norm initial, final = 0.246345 2.22976e-08 Force max component initial, final = 0.212806 1.64619e-08 Final line search alpha, max atom move = 1 1.64619e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40986 | 0.40986 | 0.40986 | 0.0 | 83.39 Neigh | 0.012777 | 0.012777 | 0.012777 | 0.0 | 2.60 Comm | 0.01638 | 0.01638 | 0.01638 | 0.0 | 3.33 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.14 Other | | 0.05165 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169804 -392.9214 -392.9214 44.030979 -26.878776 47.828529 111.14318 -392.9214 0 169900 -392.92157 -392.92157 1.2763935 0.46713735 2.789296 0.57274725 -392.92157 0 170000 -392.92157 -392.92157 0.56292646 0.79729465 0.028590538 0.86289418 -392.92157 0 170100 -392.92157 -392.92157 0.62706735 0.36835719 1.2305641 0.2822808 -392.92157 0 170200 -392.92157 -392.92157 -0.035243259 -0.23307569 0.016042853 0.11130306 -392.92157 0 170300 -392.92157 -392.92157 0.030542381 0.033527794 0.016390014 0.041709334 -392.92157 0 170400 -392.92157 -392.92157 0.0023798123 0.0033505567 0.0016866193 0.002102261 -392.92157 0 170407 -392.92157 -392.92157 -1.4230842e-06 3.0173616e-05 0.00010888309 -0.00014332596 -392.92157 0 Loop time of 0.427479 on 1 procs for 603 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.921400263 -392.921574261 -392.921574261 Force two-norm initial, final = 0.154956 4.1054e-07 Force max component initial, final = 0.133758 1.72486e-07 Final line search alpha, max atom move = 1 1.72486e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35326 | 0.35326 | 0.35326 | 0.0 | 82.64 Neigh | 0.0050488 | 0.0050488 | 0.0050488 | 0.0 | 1.18 Comm | 0.012256 | 0.012256 | 0.012256 | 0.0 | 2.87 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.13 Other | | 0.05625 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170407 -392.91406 -392.91406 14.943595 -16.531746 16.859202 44.503329 -392.91406 0 170500 -392.91408 -392.91408 0.14809925 -0.10153906 0.50760685 0.038229941 -392.91408 0 170600 -392.91408 -392.91408 0.22070593 0.37145093 0.23917891 0.05148796 -392.91408 0 170700 -392.91408 -392.91408 0.25773429 0.27622212 -0.043317246 0.54029798 -392.91408 0 170800 -392.91408 -392.91408 -0.049457679 0.22195123 -0.15578546 -0.21453881 -392.91408 0 170900 -392.91408 -392.91408 -0.033367019 0.022792585 -0.048818929 -0.074074712 -392.91408 0 171000 -392.91408 -392.91408 -0.016569894 -0.070245567 0.026656884 -0.0061209986 -392.91408 0 171100 -392.91408 -392.91408 -0.013911136 -0.0070120288 -0.0194076 -0.015313779 -392.91408 0 171200 -392.91408 -392.91408 -0.00096070094 0.0033690935 -0.0040246672 -0.0022265291 -392.91408 0 171214 -392.91408 -392.91408 -0.00035658718 -0.00024643377 -0.00041410773 -0.00040922003 -392.91408 0 Loop time of 0.514763 on 1 procs for 807 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 = -392.914055241 -392.914083218 -392.914083218 Force two-norm initial, final = 0.0627831 1.07377e-06 Force max component initial, final = 0.0535622 4.98409e-07 Final line search alpha, max atom move = 1 4.98409e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4401 | 0.4401 | 0.4401 | 0.0 | 85.49 Neigh | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.23 Comm | 0.017315 | 0.017315 | 0.017315 | 0.0 | 3.36 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.13 Other | | 0.05535 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171214 -392.9151 -392.9151 -6.7046619 11.259847 -13.140575 -18.233258 -392.9151 0 171300 -392.91512 -392.91512 0.54630196 0.45378274 0.33112389 0.85399926 -392.91512 0 171400 -392.91512 -392.91512 0.23428932 0.10597302 -0.11407039 0.71096533 -392.91512 0 171500 -392.91512 -392.91512 0.20102968 -0.0043632085 0.23862945 0.36882281 -392.91512 0 171600 -392.91512 -392.91512 -0.055631531 -0.04173814 -0.040506586 -0.084649866 -392.91512 0 171670 -392.91512 -392.91512 -0.00021796739 -0.033244543 -0.0028860357 0.035476677 -392.91512 0 Loop time of 0.295225 on 1 procs for 456 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 = -392.91510235 -392.915115895 -392.915115895 Force two-norm initial, final = 0.0327575 5.87596e-05 Force max component initial, final = 0.0219452 4.26992e-05 Final line search alpha, max atom move = 1 4.26992e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25036 | 0.25036 | 0.25036 | 0.0 | 84.80 Neigh | 0.0034428 | 0.0034428 | 0.0034428 | 0.0 | 1.17 Comm | 0.0094633 | 0.0094633 | 0.0094633 | 0.0 | 3.21 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.13 Other | | 0.0315 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171670 -392.92475 -392.92475 -34.343698 23.3565 -43.213891 -83.173703 -392.92475 0 171700 -392.92487 -392.92487 1.4738778 -4.297737 0.89665782 7.8227126 -392.92487 0 171800 -392.92488 -392.92488 -0.28381022 -2.1868638 0.46603401 0.86939912 -392.92488 0 171900 -392.92488 -392.92488 -0.26275042 -0.37846475 -0.5931637 0.18337718 -392.92488 0 172000 -392.92488 -392.92488 0.2244156 0.69209055 0.055940922 -0.074784677 -392.92488 0 172100 -392.92488 -392.92488 -0.01052506 -0.032974301 0.055830504 -0.054431382 -392.92488 0 172200 -392.92488 -392.92488 0.017698081 0.0048687419 0.027347789 0.020877712 -392.92488 0 172223 -392.92488 -392.92488 -0.0011546159 -0.00046967973 -0.0018631713 -0.0011309969 -392.92488 0 Loop time of 0.376043 on 1 procs for 553 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 = -392.924750207 -392.924882881 -392.924882881 Force two-norm initial, final = 0.122001 2.92076e-06 Force max component initial, final = 0.100105 2.24237e-06 Final line search alpha, max atom move = 1 2.24237e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31023 | 0.31023 | 0.31023 | 0.0 | 82.50 Neigh | 0.012912 | 0.012912 | 0.012912 | 0.0 | 3.43 Comm | 0.013158 | 0.013158 | 0.013158 | 0.0 | 3.50 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.12 Other | | 0.03918 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172223 -392.94311 -392.94311 -61.750533 32.171515 -72.929472 -144.49364 -392.94311 0 172300 -392.94347 -392.94347 -4.2139726 1.3452696 -13.089108 -0.89807904 -392.94347 0 172400 -392.94348 -392.94348 -0.26578453 -0.35073245 -0.74985982 0.30323868 -392.94348 0 172500 -392.94348 -392.94348 -0.60276813 -0.88725738 0.030218877 -0.95126588 -392.94348 0 172600 -392.94348 -392.94348 0.72496884 0.37922189 0.695661 1.1000236 -392.94348 0 172700 -392.94348 -392.94348 -0.069612585 -0.036731096 -0.20451014 0.032403483 -392.94348 0 172800 -392.94348 -392.94348 0.015046143 0.0079119489 0.011050575 0.026175905 -392.94348 0 172808 -392.94348 -392.94348 0.00067014245 0.0020478567 -0.0016452303 0.0016078009 -392.94348 0 Loop time of 0.409737 on 1 procs for 585 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 = -392.943107165 -392.943479827 -392.943479827 Force two-norm initial, final = 0.207679 4.84338e-06 Force max component initial, final = 0.173898 2.46421e-06 Final line search alpha, max atom move = 1 2.46421e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33817 | 0.33817 | 0.33817 | 0.0 | 82.53 Neigh | 0.013695 | 0.013695 | 0.013695 | 0.0 | 3.34 Comm | 0.013785 | 0.013785 | 0.013785 | 0.0 | 3.36 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.13 Other | | 0.04344 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172808 -392.96972 -392.96972 -83.464613 47.019874 -102.21794 -195.19577 -392.96972 0 172900 -392.97038 -392.97038 9.1923802 10.166739 2.2543354 15.156066 -392.97038 0 173000 -392.97039 -392.97039 -0.89444987 -0.23815704 -0.59674627 -1.8484463 -392.97039 0 173100 -392.97039 -392.97039 0.1320439 -0.3492966 -0.22909116 0.97451948 -392.97039 0 173200 -392.97039 -392.97039 0.16005759 0.25664835 0.029522242 0.19400217 -392.97039 0 173300 -392.97039 -392.97039 -0.0028290448 -0.0038109765 -0.0018206816 -0.0028554762 -392.97039 0 173400 -392.97039 -392.97039 1.7216188e-05 -0.00012007031 7.8625031e-05 9.309384e-05 -392.97039 0 173488 -392.97039 -392.97039 8.1594231e-07 6.0257483e-06 -2.9051294e-06 -6.7279193e-07 -392.97039 0 Loop time of 0.459285 on 1 procs for 680 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 = -392.969719174 -392.970387106 -392.970387106 Force two-norm initial, final = 0.282797 8.14034e-09 Force max component initial, final = 0.234894 7.24961e-09 Final line search alpha, max atom move = 1 7.24961e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37779 | 0.37779 | 0.37779 | 0.0 | 82.26 Neigh | 0.017764 | 0.017764 | 0.017764 | 0.0 | 3.87 Comm | 0.015277 | 0.015277 | 0.015277 | 0.0 | 3.33 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.13 Other | | 0.04773 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173488 -393.00273 -393.00273 -83.962531 95.669702 -126.51891 -221.03839 -393.00273 0 173500 -393.00343 -393.00343 7.0256287 1.0257779 27.995481 -7.9443732 -393.00343 0 173600 -393.0036 -393.0036 0.71185933 -3.4581704 1.1132919 4.4804565 -393.0036 0 173700 -393.0036 -393.0036 -0.72234949 -1.036921 -0.8174228 -0.3127047 -393.0036 0 173800 -393.0036 -393.0036 -0.22377212 0.24003901 -0.60559301 -0.30576237 -393.0036 0 173900 -393.0036 -393.0036 -0.0009254857 -0.00040927336 -0.0001096188 -0.0022575649 -393.0036 0 173963 -393.0036 -393.0036 0.0081234069 0.0172827 -0.0029982681 0.010085789 -393.0036 0 Loop time of 0.319722 on 1 procs for 475 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.002734709 -393.003601286 -393.003601286 Force two-norm initial, final = 0.339752 2.44229e-05 Force max component initial, final = 0.265956 2.07884e-05 Final line search alpha, max atom move = 1 2.07884e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26021 | 0.26021 | 0.26021 | 0.0 | 81.39 Neigh | 0.015927 | 0.015927 | 0.015927 | 0.0 | 4.98 Comm | 0.011002 | 0.011002 | 0.011002 | 0.0 | 3.44 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.14 Other | | 0.03207 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173963 -393.03811 -393.03811 -66.993646 164.78312 -145.04486 -220.7192 -393.03811 0 174000 -393.03896 -393.03896 -1.2552149 -3.2777463 -7.2216245 6.7337262 -393.03896 0 174100 -393.039 -393.039 3.7487998 9.8722942 1.1727576 0.20134747 -393.039 0 174200 -393.039 -393.039 0.35697826 1.1130991 0.8412362 -0.88340054 -393.039 0 174300 -393.039 -393.039 0.35796867 0.81816518 0.66484665 -0.40910583 -393.039 0 174400 -393.039 -393.039 0.018905033 -0.023665905 0.07964402 0.00073698481 -393.039 0 174429 -393.039 -393.039 -0.003134285 0.0063152221 -0.014830611 -0.00088746644 -393.039 0 Loop time of 0.45746 on 1 procs for 466 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 = -393.038112679 -393.03900015 -393.03900015 Force two-norm initial, final = 0.385328 1.94743e-05 Force max component initial, final = 0.265535 1.78427e-05 Final line search alpha, max atom move = 1 1.78427e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34853 | 0.34853 | 0.34853 | 0.0 | 76.19 Neigh | 0.046007 | 0.046007 | 0.046007 | 0.0 | 10.06 Comm | 0.012333 | 0.012333 | 0.012333 | 0.0 | 2.70 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.09 Other | | 0.05007 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174429 -393.07037 -393.07037 -62.215641 192.41316 -166.29689 -212.76319 -393.07037 0 174500 -393.07116 -393.07116 -8.0023424 -16.124636 6.7238292 -14.60622 -393.07116 0 174600 -393.07117 -393.07117 0.19943958 0.57402421 0.35794813 -0.33365359 -393.07117 0 174700 -393.07117 -393.07117 -0.21436022 -0.14456233 -0.37692714 -0.12159119 -393.07117 0 174800 -393.07117 -393.07117 0.0021188936 -0.002031345 -0.00584615 0.014234176 -393.07117 0 174900 -393.07117 -393.07117 0.0025817186 0.0031063091 0.0024219639 0.0022168827 -393.07117 0 175000 -393.07117 -393.07117 2.0830113e-05 -9.7926367e-05 -1.1430495e-05 0.0001718472 -393.07117 0 175100 -393.07117 -393.07117 6.1390485e-07 1.2270221e-06 1.0803406e-07 5.0665839e-07 -393.07117 0 175152 -393.07117 -393.07117 -2.737513e-09 -1.5839805e-08 -1.0177488e-09 8.6450154e-09 -393.07117 0 Loop time of 0.6457 on 1 procs for 723 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.070370786 -393.071174333 -393.071174333 Force two-norm initial, final = 0.407566 9.04086e-11 Force max component initial, final = 0.255934 2.31641e-11 Final line search alpha, max atom move = 1 2.31641e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55415 | 0.55415 | 0.55415 | 0.0 | 85.82 Neigh | 0.020047 | 0.020047 | 0.020047 | 0.0 | 3.10 Comm | 0.017648 | 0.017648 | 0.017648 | 0.0 | 2.73 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.11 Other | | 0.05302 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175152 -393.09418 -393.09418 -54.140264 189.8126 -175.71628 -176.51712 -393.09418 0 175200 -393.09469 -393.09469 25.026227 14.623437 31.975193 28.48005 -393.09469 0 175300 -393.09472 -393.09472 -0.88444816 -3.4177436 0.66379064 0.10060848 -393.09472 0 175400 -393.09472 -393.09472 0.041515033 0.74240709 0.57157292 -1.1894349 -393.09472 0 175500 -393.09472 -393.09472 0.21127116 0.12942553 -0.45462883 0.95901677 -393.09472 0 175600 -393.09472 -393.09472 0.38266395 0.63750716 0.248056 0.26242868 -393.09472 0 175700 -393.09472 -393.09472 0.1840941 0.31590376 0.14416716 0.092211389 -393.09472 0 175800 -393.09472 -393.09472 0.17943733 0.25894477 0.21446956 0.064897661 -393.09472 0 175900 -393.09472 -393.09472 0.0016439964 0.0061715229 -0.0066061792 0.0053666456 -393.09472 0 176000 -393.09472 -393.09472 0.002657408 0.021429563 -0.0093748599 -0.0040824791 -393.09472 0 176100 -393.09472 -393.09472 0.00013920317 -0.00013772909 0.00034586586 0.00020947275 -393.09472 0 176200 -393.09472 -393.09472 0.00010011025 6.0041959e-05 0.00012786624 0.00011242254 -393.09472 0 176289 -393.09472 -393.09472 1.4406493e-08 -1.4779841e-08 -6.3830088e-10 5.8637621e-08 -393.09472 0 Loop time of 1.19334 on 1 procs for 1137 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 = -393.094182032 -393.094719793 -393.094719793 Force two-norm initial, final = 0.382315 9.12952e-11 Force max component initial, final = 0.228303 7.05351e-11 Final line search alpha, max atom move = 1 7.05351e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97219 | 0.97219 | 0.97219 | 0.0 | 81.47 Neigh | 0.075387 | 0.075387 | 0.075387 | 0.0 | 6.32 Comm | 0.026815 | 0.026815 | 0.026815 | 0.0 | 2.25 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.09 Other | | 0.1176 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176289 -393.10419 -393.10419 -28.841778 176.8861 -168.80777 -94.60366 -393.10419 0 176300 -393.10434 -393.10434 18.422594 3.6291609 71.534679 -19.896058 -393.10434 0 176400 -393.10437 -393.10437 -2.0312128 -2.6625167 -2.2591663 -1.1719555 -393.10437 0 176500 -393.10437 -393.10437 0.76195334 1.0235356 1.1835329 0.078791491 -393.10437 0 176600 -393.10437 -393.10437 -0.1574856 0.24181268 -0.27239511 -0.44187437 -393.10437 0 176700 -393.10437 -393.10437 -0.0091683507 -0.0014855187 -0.012059426 -0.013960107 -393.10437 0 176800 -393.10437 -393.10437 -0.00044068034 -0.00052091452 0.00016466216 -0.00096578866 -393.10437 0 176861 -393.10437 -393.10437 3.8883544e-05 3.7937184e-05 3.1240542e-05 4.7472905e-05 -393.10437 0 Loop time of 0.51499 on 1 procs for 572 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 = -393.10418811 -393.104369132 -393.104369132 Force two-norm initial, final = 0.316966 1.028e-07 Force max component initial, final = 0.212737 5.70977e-08 Final line search alpha, max atom move = 1 5.70977e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43044 | 0.43044 | 0.43044 | 0.0 | 83.58 Neigh | 0.017406 | 0.017406 | 0.017406 | 0.0 | 3.38 Comm | 0.011881 | 0.011881 | 0.011881 | 0.0 | 2.31 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.09 Other | | 0.05467 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176861 -393.09644 -393.09644 9.0667468 149.156 -148.60136 26.645595 -393.09644 0 176900 -393.09652 -393.09652 0.30322603 -1.8375653 2.4487704 0.29847294 -393.09652 0 177000 -393.09652 -393.09652 -0.67404526 -0.22333703 -1.0017482 -0.79705054 -393.09652 0 177100 -393.09652 -393.09652 -0.05814738 0.17948885 -0.48868728 0.1347563 -393.09652 0 177200 -393.09652 -393.09652 -0.053604519 0.24318475 -0.43384039 0.02984208 -393.09652 0 177300 -393.09652 -393.09652 -0.00081828936 -0.0064122536 0.010422385 -0.0064649994 -393.09652 0 177400 -393.09652 -393.09652 0.00063112658 -0.0006350742 0.0012354065 0.0012930475 -393.09652 0 177500 -393.09652 -393.09652 0.0001134307 -0.00013778871 0.0003901409 8.7939893e-05 -393.09652 0 177600 -393.09652 -393.09652 0.00013956611 0.0001106478 0.00017023844 0.0001378121 -393.09652 0 177665 -393.09652 -393.09652 -1.0235483e-07 -8.6436261e-08 -8.1186461e-08 -1.3944178e-07 -393.09652 0 Loop time of 0.734911 on 1 procs for 804 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 = -393.096435883 -393.0965232 -393.0965232 Force two-norm initial, final = 0.256314 2.20884e-10 Force max component initial, final = 0.179378 1.67694e-10 Final line search alpha, max atom move = 1 1.67694e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62517 | 0.62517 | 0.62517 | 0.0 | 85.07 Neigh | 0.0045052 | 0.0045052 | 0.0045052 | 0.0 | 0.61 Comm | 0.036755 | 0.036755 | 0.036755 | 0.0 | 5.00 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.09 Other | | 0.06766 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177665 -393.06868 -393.06868 65.362404 128.92059 -115.59313 182.75975 -393.06868 0 177700 -393.06927 -393.06927 -17.669175 -23.712399 -19.369648 -9.9254774 -393.06927 0 177800 -393.0693 -393.0693 -0.20106931 -0.079985378 -0.27566208 -0.24756047 -393.0693 0 177900 -393.0693 -393.0693 1.0478211 0.12459525 2.0099578 1.0089104 -393.0693 0 178000 -393.0693 -393.0693 0.22147988 0.11626819 0.34220652 0.20596493 -393.0693 0 178100 -393.0693 -393.0693 -0.013537819 -0.00244167 -0.019672288 -0.018499498 -393.0693 0 178121 -393.0693 -393.0693 0.0013652509 -0.008821483 0.010158398 0.0027588378 -393.0693 0 Loop time of 0.361402 on 1 procs for 456 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 = -393.068679116 -393.069300424 -393.069300424 Force two-norm initial, final = 0.312936 1.96099e-05 Force max component initial, final = 0.219794 1.22204e-05 Final line search alpha, max atom move = 1 1.22204e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27297 | 0.27297 | 0.27297 | 0.0 | 75.53 Neigh | 0.040643 | 0.040643 | 0.040643 | 0.0 | 11.25 Comm | 0.011688 | 0.011688 | 0.011688 | 0.0 | 3.23 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.14 Other | | 0.03548 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178121 -393.02142 -393.02142 113.03435 80.66554 -86.442362 344.87988 -393.02142 0 178200 -393.02321 -393.02321 1.6168244 1.913099 9.6324315 -6.6950574 -393.02321 0 178300 -393.02323 -393.02323 -1.3657427 -1.7700257 -1.9350985 -0.39210401 -393.02323 0 178400 -393.02323 -393.02323 0.26740105 0.15587714 0.28185736 0.36446866 -393.02323 0 178500 -393.02323 -393.02323 -0.07902971 -0.076625797 -0.07590926 -0.084554072 -393.02323 0 178600 -393.02323 -393.02323 -0.17800869 -0.27311204 -0.10432489 -0.15658913 -393.02323 0 178688 -393.02323 -393.02323 -0.016594522 -0.0043773471 -0.021710629 -0.023695591 -393.02323 0 Loop time of 0.650833 on 1 procs for 567 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 = -393.021420432 -393.023234148 -393.023234148 Force two-norm initial, final = 0.459067 5.44587e-05 Force max component initial, final = 0.414808 2.8496e-05 Final line search alpha, max atom move = 1 2.8496e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53719 | 0.53719 | 0.53719 | 0.0 | 82.54 Neigh | 0.021806 | 0.021806 | 0.021806 | 0.0 | 3.35 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 2.35 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.09 Other | | 0.07587 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178688 -392.95809 -392.95809 161.0752 36.01196 -53.710964 500.92461 -392.95809 0 178700 -392.96091 -392.96091 10.031135 -24.501769 40.26825 14.326923 -392.96091 0 178800 -392.9615 -392.9615 -0.58649829 -0.56804826 0.11725406 -1.3087007 -392.9615 0 178900 -392.96153 -392.96153 -0.090936045 -0.095124592 -0.11991774 -0.057765799 -392.96153 0 179000 -392.96153 -392.96153 -0.049752127 -0.062679746 -0.033219765 -0.05335687 -392.96153 0 179100 -392.96153 -392.96153 0.0012831379 -0.018573267 0.019090099 0.003332582 -392.96153 0 179200 -392.96153 -392.96153 5.9344202e-05 0.00039397876 0.00031840773 -0.00053435388 -392.96153 0 179216 -392.96153 -392.96153 9.6959487e-06 -4.1180588e-06 2.115205e-05 1.2053855e-05 -392.96153 0 Loop time of 0.807381 on 1 procs for 528 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 = -392.958089064 -392.961525973 -392.961525973 Force two-norm initial, final = 0.635506 6.27242e-08 Force max component initial, final = 0.602597 2.54535e-08 Final line search alpha, max atom move = 1 2.54535e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66038 | 0.66038 | 0.66038 | 0.0 | 81.79 Neigh | 0.05933 | 0.05933 | 0.05933 | 0.0 | 7.35 Comm | 0.014525 | 0.014525 | 0.014525 | 0.0 | 1.80 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.07 Other | | 0.07249 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179216 -392.88511 -392.88511 205.43321 10.82621 -18.019363 623.49277 -392.88511 0 179300 -392.89002 -392.89002 -15.679888 -24.625566 -14.884907 -7.5291892 -392.89002 0 179400 -392.89007 -392.89007 -0.16052126 -0.13330428 -0.62700764 0.27874814 -392.89007 0 179500 -392.89007 -392.89007 1.0291507 0.92126889 0.73774433 1.4284388 -392.89007 0 179600 -392.89007 -392.89007 -0.0043487842 -0.0032156257 -0.0050426676 -0.0047880591 -392.89007 0 179620 -392.89007 -392.89007 -0.014213487 0.014974488 -0.015382161 -0.042232788 -392.89007 0 Loop time of 0.339472 on 1 procs for 404 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.885106409 -392.89006893 -392.89006893 Force two-norm initial, final = 0.783165 5.77323e-05 Force max component initial, final = 0.750234 5.08075e-05 Final line search alpha, max atom move = 1 5.08075e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25382 | 0.25382 | 0.25382 | 0.0 | 74.77 Neigh | 0.038135 | 0.038135 | 0.038135 | 0.0 | 11.23 Comm | 0.012704 | 0.012704 | 0.012704 | 0.0 | 3.74 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.12 Other | | 0.03434 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179620 -392.8094 -392.8094 232.11528 -5.9310052 10.706854 691.56999 -392.8094 0 179700 -392.81514 -392.81514 3.55797 -0.86700739 -0.042310567 11.583228 -392.81514 0 179800 -392.81524 -392.81524 0.58491029 0.39534572 0.79130662 0.56807853 -392.81524 0 179900 -392.81524 -392.81524 -0.036782235 -0.23344452 0.109166 0.013931813 -392.81524 0 180000 -392.81524 -392.81524 -0.010444771 -0.00082727621 0.00017912568 -0.030686163 -392.81524 0 180100 -392.81524 -392.81524 -0.003595437 -0.012737077 -0.0059306271 0.0078813926 -392.81524 0 180200 -392.81524 -392.81524 0.003215972 0.00070303501 0.0083557311 0.00058914991 -392.81524 0 180219 -392.81524 -392.81524 -0.0025072509 -0.0027535129 0.00086069775 -0.0056289375 -392.81524 0 Loop time of 0.484894 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.809401082 -392.815243141 -392.815243141 Force two-norm initial, final = 0.866888 7.88985e-06 Force max component initial, final = 0.832426 6.7742e-06 Final line search alpha, max atom move = 1 6.7742e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37521 | 0.37521 | 0.37521 | 0.0 | 77.38 Neigh | 0.041231 | 0.041231 | 0.041231 | 0.0 | 8.50 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 3.61 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.13 Other | | 0.05018 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 101 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180219 -392.73647 -392.73647 239.63982 -17.028614 30.33488 705.6132 -392.73647 0 180300 -392.74227 -392.74227 -14.007654 -20.079378 -8.258408 -13.685176 -392.74227 0 180400 -392.74238 -392.74238 -0.22588522 4.5733416 -0.088167552 -5.1628297 -392.74238 0 180500 -392.74238 -392.74238 0.16840431 1.1220392 -0.45803135 -0.15879489 -392.74238 0 180600 -392.74238 -392.74238 -0.29852422 -0.10637646 -0.51213884 -0.27705735 -392.74238 0 180700 -392.74238 -392.74238 0.01930088 -0.003906425 0.12100757 -0.059198499 -392.74238 0 180800 -392.74238 -392.74238 -0.0021936218 -0.0031273973 0.0010821594 -0.0045356274 -392.74238 0 180900 -392.74238 -392.74238 -0.0011933936 -0.0014802596 -0.0012364426 -0.00086347845 -392.74238 0 181000 -392.74238 -392.74238 6.6899504e-07 1.1934641e-05 -1.0644762e-05 7.1710631e-07 -392.74238 0 181018 -392.74238 -392.74238 -8.2375551e-08 -1.3560603e-07 1.3703299e-09 -1.1289096e-07 -392.74238 0 Loop time of 0.63743 on 1 procs for 799 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.736470479 -392.742378176 -392.742378176 Force two-norm initial, final = 0.884449 4.86796e-10 Force max component initial, final = 0.849657 1.63386e-10 Final line search alpha, max atom move = 1 1.63386e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5163 | 0.5163 | 0.5163 | 0.0 | 81.00 Neigh | 0.034253 | 0.034253 | 0.034253 | 0.0 | 5.37 Comm | 0.021249 | 0.021249 | 0.021249 | 0.0 | 3.33 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.12 Other | | 0.06467 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181018 -392.66955 -392.66955 222.64811 -34.859288 32.236824 670.5668 -392.66955 0 181100 -392.67475 -392.67475 49.966217 46.662908 57.806765 45.428979 -392.67475 0 181200 -392.67478 -392.67478 2.5494835 0.81172616 2.8403445 3.9963798 -392.67478 0 181300 -392.67478 -392.67478 0.12628966 0.16556686 0.3092882 -0.095986088 -392.67478 0 181400 -392.67478 -392.67478 0.0024378399 -0.016959534 0.0069421174 0.017330937 -392.67478 0 181500 -392.67478 -392.67478 0.016824205 0.073939934 0.002436644 -0.025903963 -392.67478 0 181571 -392.67478 -392.67478 -0.0023838308 0.00061661568 -0.001511382 -0.0062567261 -392.67478 0 Loop time of 0.49011 on 1 procs for 553 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.669554637 -392.674783937 -392.674783937 Force two-norm initial, final = 0.841058 1.30367e-05 Force max component initial, final = 0.807786 7.53606e-06 Final line search alpha, max atom move = 1 7.53606e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40678 | 0.40678 | 0.40678 | 0.0 | 83.00 Neigh | 0.023252 | 0.023252 | 0.023252 | 0.0 | 4.74 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 3.00 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.12 Other | | 0.04473 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181571 -392.60959 -392.60959 186.83572 -58.610703 16.940777 602.17707 -392.60959 0 181600 -392.61338 -392.61338 -9.9851886 -17.08247 -26.176192 13.303097 -392.61338 0 181700 -392.61374 -392.61374 -0.10293024 -5.9623584 8.7788919 -3.1253243 -392.61374 0 181800 -392.61374 -392.61374 -0.14434597 0.014761443 -0.82652816 0.37872882 -392.61374 0 181900 -392.61374 -392.61374 -0.59641429 -0.71090396 -0.87341012 -0.20492878 -392.61374 0 182000 -392.61374 -392.61374 0.0063697324 -0.020157354 0.0013796119 0.03788694 -392.61374 0 182100 -392.61374 -392.61374 0.010348716 0.01646791 0.0046507313 0.0099275081 -392.61374 0 182200 -392.61374 -392.61374 0.0010079247 0.0055744506 0.00084116201 -0.0033918386 -392.61374 0 182300 -392.61374 -392.61374 5.4078815e-06 -0.00019406654 -0.00023114373 0.00044143392 -392.61374 0 182400 -392.61374 -392.61374 -9.46261e-08 -1.1953682e-07 -6.6526925e-08 -9.781456e-08 -392.61374 0 182415 -392.61374 -392.61374 -2.0819836e-08 -1.9222103e-08 -1.2877342e-08 -3.0360063e-08 -392.61374 0 Loop time of 0.700161 on 1 procs for 844 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.609594996 -392.61374233 -392.61374233 Force two-norm initial, final = 0.75683 6.54561e-11 Force max component initial, final = 0.72568 3.6582e-11 Final line search alpha, max atom move = 1 3.6582e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58346 | 0.58346 | 0.58346 | 0.0 | 83.33 Neigh | 0.027071 | 0.027071 | 0.027071 | 0.0 | 3.87 Comm | 0.021418 | 0.021418 | 0.021418 | 0.0 | 3.06 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.12 Other | | 0.06722 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182415 -392.55622 -392.55622 141.14544 -93.130137 11.935288 504.63118 -392.55622 0 182500 -392.55911 -392.55911 -6.9058353 4.2907228 -6.077731 -18.930498 -392.55911 0 182600 -392.55915 -392.55915 0.52201985 -0.68669216 0.39197375 1.860778 -392.55915 0 182700 -392.55915 -392.55915 0.90496181 1.3916018 0.99715739 0.32612622 -392.55915 0 182800 -392.55915 -392.55915 -0.09453229 -0.11315455 0.15667278 -0.32711511 -392.55915 0 182900 -392.55915 -392.55915 0.025518959 0.13458273 0.13478184 -0.19280769 -392.55915 0 183000 -392.55915 -392.55915 0.12944305 0.087326278 0.14774704 0.15325583 -392.55915 0 183100 -392.55915 -392.55915 -0.061750657 -0.12512718 -0.046029193 -0.014095595 -392.55915 0 183199 -392.55915 -392.55915 0.0047347953 0.019178433 -0.0066402492 0.0016662018 -392.55915 0 Loop time of 0.564217 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.556223132 -392.559149211 -392.559149211 Force two-norm initial, final = 0.641977 2.4727e-05 Force max component initial, final = 0.608328 2.3129e-05 Final line search alpha, max atom move = 1 2.3129e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45503 | 0.45503 | 0.45503 | 0.0 | 80.65 Neigh | 0.028882 | 0.028882 | 0.028882 | 0.0 | 5.12 Comm | 0.019558 | 0.019558 | 0.019558 | 0.0 | 3.47 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.14 Other | | 0.05981 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13143 ave 13143 max 13143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13143 Ave neighs/atom = 113.302 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183199 -392.50897 -392.50897 117.63102 -80.363823 15.75736 417.49951 -392.50897 0 183200 -392.50908 -392.50908 -134.74354 -181.05539 -142.9043 -80.270926 -392.50908 0 183300 -392.51103 -392.51103 1.3347594 0.39177802 1.0839083 2.528592 -392.51103 0 183400 -392.51104 -392.51104 1.4148858 1.1065467 0.94458097 2.1935297 -392.51104 0 183500 -392.51104 -392.51104 0.1335122 0.21793544 0.24726376 -0.064662587 -392.51104 0 183600 -392.51104 -392.51104 0.047016294 0.17155244 -0.099911043 0.069407483 -392.51104 0 183700 -392.51104 -392.51104 0.004606329 0.0043436654 0.0020145918 0.0074607297 -392.51104 0 183734 -392.51104 -392.51104 0.0059758478 0.013857551 -0.0077648236 0.011834816 -392.51104 0 Loop time of 0.448924 on 1 procs for 535 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 = -392.50897457 -392.511037936 -392.511037936 Force two-norm initial, final = 0.532965 2.39685e-05 Force max component initial, final = 0.503418 1.67151e-05 Final line search alpha, max atom move = 1 1.67151e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33412 | 0.33412 | 0.33412 | 0.0 | 74.43 Neigh | 0.053126 | 0.053126 | 0.053126 | 0.0 | 11.83 Comm | 0.015271 | 0.015271 | 0.015271 | 0.0 | 3.40 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.13 Other | | 0.04571 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13136 ave 13136 max 13136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13136 Ave neighs/atom = 113.241 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183734 -392.46961 -392.46961 111.82594 -31.862113 19.725871 347.61406 -392.46961 0 183800 -392.47106 -392.47106 -2.9326447 -19.010329 -8.0961964 18.308591 -392.47106 0 183900 -392.47108 -392.47108 -0.39416228 -0.39703126 -0.41276957 -0.37268603 -392.47108 0 184000 -392.47108 -392.47108 -0.17366672 -0.058225639 -0.10497675 -0.35779777 -392.47108 0 184100 -392.47108 -392.47108 0.0074782229 0.031286232 -0.0068736525 -0.001977911 -392.47108 0 184200 -392.47108 -392.47108 0.00095366508 0.0013590815 0.001537957 -3.6043225e-05 -392.47108 0 184300 -392.47108 -392.47108 2.8303819e-06 6.1081852e-06 1.6486308e-06 7.3432977e-07 -392.47108 0 184400 -392.47108 -392.47108 4.3403045e-07 2.9575403e-07 5.2635394e-07 4.7998339e-07 -392.47108 0 184500 -392.47108 -392.47108 -4.0007692e-08 -7.8905724e-08 -1.5551392e-08 -2.556596e-08 -392.47108 0 184545 -392.47108 -392.47108 6.2664142e-09 9.6167835e-09 -5.2110366e-10 9.7035628e-09 -392.47108 0 Loop time of 0.726852 on 1 procs for 811 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.469613646 -392.471077265 -392.471077265 Force two-norm initial, final = 0.43868 1.68401e-11 Force max component initial, final = 0.419242 1.17027e-11 Final line search alpha, max atom move = 1 1.17027e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61529 | 0.61529 | 0.61529 | 0.0 | 84.65 Neigh | 0.027059 | 0.027059 | 0.027059 | 0.0 | 3.72 Comm | 0.020325 | 0.020325 | 0.020325 | 0.0 | 2.80 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.11 Other | | 0.06321 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184545 -392.43989 -392.43989 97.562078 2.942505 17.854351 271.88938 -392.43989 0 184600 -392.44078 -392.44078 -1.4732684 -0.70871263 -0.12488845 -3.5862042 -392.44078 0 184700 -392.44081 -392.44081 1.2824335 2.5856491 2.1159501 -0.85429859 -392.44081 0 184800 -392.44081 -392.44081 -0.00029002742 0.010161022 -0.0027274501 -0.0083036539 -392.44081 0 184900 -392.44081 -392.44081 -0.025975007 -0.021348031 -0.025370938 -0.031206053 -392.44081 0 185000 -392.44081 -392.44081 -3.0845815e-05 -9.3060505e-05 -0.00011054783 0.00011107089 -392.44081 0 185100 -392.44081 -392.44081 8.4117504e-07 8.5424382e-07 1.1682789e-06 5.0100237e-07 -392.44081 0 185140 -392.44081 -392.44081 -9.5534284e-08 -9.4573469e-08 -1.0417399e-08 -1.8161198e-07 -392.44081 0 Loop time of 0.560819 on 1 procs for 595 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 = -392.439894163 -392.440806958 -392.440806958 Force two-norm initial, final = 0.341942 2.47899e-10 Force max component initial, final = 0.327982 2.1908e-10 Final line search alpha, max atom move = 1 2.1908e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44783 | 0.44783 | 0.44783 | 0.0 | 79.85 Neigh | 0.049124 | 0.049124 | 0.049124 | 0.0 | 8.76 Comm | 0.014416 | 0.014416 | 0.014416 | 0.0 | 2.57 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.10 Other | | 0.04877 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185140 -392.42039 -392.42039 70.933878 12.59664 12.635067 187.56993 -392.42039 0 185200 -392.42082 -392.42082 3.2822628 1.752352 1.4929169 6.6015194 -392.42082 0 185300 -392.42083 -392.42083 0.0560439 -0.16349152 0.034047658 0.29757556 -392.42083 0 185400 -392.42083 -392.42083 -0.064074801 0.0088556329 -0.13472594 -0.066354102 -392.42083 0 185500 -392.42083 -392.42083 -0.16495832 -0.17515507 -0.13708834 -0.18263156 -392.42083 0 185600 -392.42083 -392.42083 0.0028576818 0.0022651217 0.0026674399 0.0036404838 -392.42083 0 185700 -392.42083 -392.42083 -1.522606e-06 -5.6051526e-06 -6.6943884e-06 7.7317229e-06 -392.42083 0 185800 -392.42083 -392.42083 4.224034e-08 6.7367245e-08 2.153286e-08 3.7820917e-08 -392.42083 0 185869 -392.42083 -392.42083 1.6908606e-08 1.1770729e-08 1.1247439e-08 2.7707649e-08 -392.42083 0 Loop time of 0.479063 on 1 procs for 729 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 = -392.420391582 -392.420831167 -392.420831167 Force two-norm initial, final = 0.236229 3.88132e-11 Force max component initial, final = 0.226309 3.34304e-11 Final line search alpha, max atom move = 1 3.34304e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39792 | 0.39792 | 0.39792 | 0.0 | 83.06 Neigh | 0.013271 | 0.013271 | 0.013271 | 0.0 | 2.77 Comm | 0.016022 | 0.016022 | 0.016022 | 0.0 | 3.34 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.13 Other | | 0.05108 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185869 -392.41075 -392.41075 35.158605 2.2997831 5.7944166 97.381617 -392.41075 0 185900 -392.41086 -392.41086 5.1907805 14.320622 6.8589496 -5.6072304 -392.41086 0 186000 -392.41087 -392.41087 0.20946694 -0.053976833 0.67986086 0.0025168045 -392.41087 0 186100 -392.41087 -392.41087 -0.13958695 -0.22131342 -0.15362221 -0.043825212 -392.41087 0 186200 -392.41087 -392.41087 -0.0025363028 -0.045784194 0.035033787 0.0031414985 -392.41087 0 186300 -392.41087 -392.41087 -0.00021667795 -0.00012050747 -8.1441868e-05 -0.00044808453 -392.41087 0 186400 -392.41087 -392.41087 -3.6001098e-10 -3.3607212e-08 -2.7390091e-09 3.5266188e-08 -392.41087 0 186463 -392.41087 -392.41087 7.3735516e-09 2.8634267e-08 8.3018472e-09 -1.4815459e-08 -392.41087 0 Loop time of 0.366589 on 1 procs for 594 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 = -392.410754434 -392.410874715 -392.410874715 Force two-norm initial, final = 0.122266 4.19638e-11 Force max component initial, final = 0.11751 3.45554e-11 Final line search alpha, max atom move = 1 3.45554e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30718 | 0.30718 | 0.30718 | 0.0 | 83.79 Neigh | 0.008415 | 0.008415 | 0.008415 | 0.0 | 2.30 Comm | 0.012154 | 0.012154 | 0.012154 | 0.0 | 3.32 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.03 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.13 Other | | 0.03824 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13121 ave 13121 max 13121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13121 Ave neighs/atom = 113.112 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186463 -392.41041 -392.41041 3.3105395 2.2110871 -2.4777629 10.198294 -392.41041 0 186500 -392.41041 -392.41041 -0.73316997 0.72289936 -0.46851381 -2.4538955 -392.41041 0 186600 -392.41041 -392.41041 -0.72579401 -0.34472218 -0.63425325 -1.1984066 -392.41041 0 186700 -392.41041 -392.41041 -0.094134757 0.0045041212 -0.14747762 -0.13943078 -392.41041 0 186800 -392.41041 -392.41041 -0.11075012 -0.061411499 -0.18909658 -0.081742279 -392.41041 0 186900 -392.41041 -392.41041 0.00014186644 -0.0001757689 -0.0022231014 0.0028244697 -392.41041 0 187000 -392.41041 -392.41041 4.7871814e-05 0.00019863254 0.00041542053 -0.00047043763 -392.41041 0 187100 -392.41041 -392.41041 -6.8028641e-05 -6.3782687e-05 -5.6705368e-05 -8.3597868e-05 -392.41041 0 187200 -392.41041 -392.41041 -1.6968557e-07 -2.2905326e-06 2.3113442e-06 -5.2986835e-07 -392.41041 0 187266 -392.41041 -392.41041 9.5592756e-09 6.133039e-09 8.7646704e-09 1.3780117e-08 -392.41041 0 Loop time of 0.501829 on 1 procs for 803 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.410408542 -392.410414999 -392.410414999 Force two-norm initial, final = 0.0151234 3.01902e-11 Force max component initial, final = 0.0123071 1.66295e-11 Final line search alpha, max atom move = 1 1.66295e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43079 | 0.43079 | 0.43079 | 0.0 | 85.84 Neigh | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.26 Comm | 0.015862 | 0.015862 | 0.015862 | 0.0 | 3.16 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.04 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.14 Other | | 0.05296 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187266 -392.41938 -392.41938 -28.085419 3.7020643 -10.926434 -77.031889 -392.41938 0 187300 -392.41946 -392.41946 0.21280892 2.4984018 -2.2757169 0.41574193 -392.41946 0 187400 -392.41947 -392.41947 0.074501183 -0.16232778 0.67556434 -0.28973301 -392.41947 0 187500 -392.41947 -392.41947 0.0011573193 0.0024631453 -0.0023123113 0.0033211237 -392.41947 0 187600 -392.41947 -392.41947 0.0039186998 0.0024062946 0.0064068181 0.0029429867 -392.41947 0 187700 -392.41947 -392.41947 -1.1720433e-07 9.7498027e-07 -1.5780631e-06 2.5146989e-07 -392.41947 0 187761 -392.41947 -392.41947 -8.8202021e-09 -1.2346201e-08 -1.1451387e-08 -2.663018e-09 -392.41947 0 Loop time of 0.352327 on 1 procs for 495 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 = -392.419375309 -392.419468271 -392.419468271 Force two-norm initial, final = 0.0984682 2.10113e-11 Force max component initial, final = 0.0929612 1.48982e-11 Final line search alpha, max atom move = 1 1.48982e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29521 | 0.29521 | 0.29521 | 0.0 | 83.79 Neigh | 0.0061507 | 0.0061507 | 0.0061507 | 0.0 | 1.75 Comm | 0.011661 | 0.011661 | 0.011661 | 0.0 | 3.31 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.14 Other | | 0.03872 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13090 ave 13090 max 13090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13090 Ave neighs/atom = 112.845 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187761 -392.43823 -392.43823 -64.990471 -8.0175623 -18.250616 -168.70323 -392.43823 0 187800 -392.43861 -392.43861 2.310154 -0.040548102 5.525335 1.445675 -392.43861 0 187900 -392.43862 -392.43862 0.45011725 0.44741275 0.1992734 0.70366559 -392.43862 0 188000 -392.43862 -392.43862 0.2657259 0.12848859 0.77187059 -0.10318149 -392.43862 0 188100 -392.43862 -392.43862 0.37284514 0.25964731 0.60333178 0.25555633 -392.43862 0 188200 -392.43862 -392.43862 0.016410365 -0.036659913 -0.10558905 0.19148006 -392.43862 0 188300 -392.43862 -392.43862 7.106691e-07 -1.0130897e-05 8.1893797e-06 4.0735248e-06 -392.43862 0 188400 -392.43862 -392.43862 8.1680327e-09 1.8425267e-08 8.5177062e-09 -2.4388752e-09 -392.43862 0 188480 -392.43862 -392.43862 -3.5178256e-08 -3.2887128e-08 1.8535276e-08 -9.1182915e-08 -392.43862 0 Loop time of 0.460089 on 1 procs for 719 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 = -392.438230579 -392.438623841 -392.438623841 Force two-norm initial, final = 0.213397 1.19309e-10 Force max component initial, final = 0.203577 1.10031e-10 Final line search alpha, max atom move = 1 1.10031e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38394 | 0.38394 | 0.38394 | 0.0 | 83.45 Neigh | 0.010641 | 0.010641 | 0.010641 | 0.0 | 2.31 Comm | 0.015373 | 0.015373 | 0.015373 | 0.0 | 3.34 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.13 Other | | 0.04941 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13098 Ave neighs/atom = 112.914 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188480 -392.46745 -392.46745 -93.974783 -2.8005242 -24.041391 -255.08243 -392.46745 0 188500 -392.46821 -392.46821 -12.045701 -16.592158 14.72503 -34.269976 -392.46821 0 188600 -392.46831 -392.46831 -0.70278495 -0.57122613 -0.9467219 -0.59040683 -392.46831 0 188700 -392.46831 -392.46831 0.45247657 0.38708979 0.29665009 0.67368981 -392.46831 0 188800 -392.46831 -392.46831 0.43361709 0.41756959 0.56981977 0.3134619 -392.46831 0 188900 -392.46831 -392.46831 -0.065504911 0.15670646 -0.25134092 -0.10188028 -392.46831 0 189000 -392.46831 -392.46831 -0.14199742 -0.2950573 -0.070651713 -0.060283239 -392.46831 0 189100 -392.46831 -392.46831 -0.14434499 -0.060341707 -0.19989805 -0.17279523 -392.46831 0 189200 -392.46831 -392.46831 -0.031370934 -0.026330288 -0.10538362 0.037601103 -392.46831 0 189300 -392.46831 -392.46831 -2.2880037e-05 -0.00025013438 -0.00039502981 0.00057652408 -392.46831 0 189400 -392.46831 -392.46831 -1.362833e-06 -1.3071484e-05 -3.8900489e-05 4.7883474e-05 -392.46831 0 189468 -392.46831 -392.46831 4.2372992e-08 3.8374246e-08 8.414146e-08 4.6032695e-09 -392.46831 0 Loop time of 0.646052 on 1 procs for 988 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.467445103 -392.468309936 -392.468309936 Force two-norm initial, final = 0.321308 1.15925e-10 Force max component initial, final = 0.307772 1.01504e-10 Final line search alpha, max atom move = 1 1.01504e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53004 | 0.53004 | 0.53004 | 0.0 | 82.04 Neigh | 0.02385 | 0.02385 | 0.02385 | 0.0 | 3.69 Comm | 0.022228 | 0.022228 | 0.022228 | 0.0 | 3.44 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.14 Other | | 0.06887 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13110 Ave neighs/atom = 113.017 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189468 -392.5067 -392.5067 -109.78686 27.137484 -25.741812 -330.75626 -392.5067 0 189500 -392.50802 -392.50802 -15.131297 -43.62142 32.287416 -34.059887 -392.50802 0 189600 -392.50811 -392.50811 0.91912663 -1.4187145 3.8564513 0.31964307 -392.50811 0 189700 -392.50812 -392.50812 0.054623625 -0.065680551 1.0043707 -0.77481932 -392.50812 0 189800 -392.50812 -392.50812 -0.017985432 0.034544198 0.073381685 -0.16188218 -392.50812 0 189900 -392.50812 -392.50812 0.015377892 -0.039418981 0.0023726005 0.083180057 -392.50812 0 190000 -392.50812 -392.50812 0.0021423349 0.002652034 0.0027125671 0.0010624037 -392.50812 0 190100 -392.50812 -392.50812 0.0043129121 0.00090322468 0.0054080201 0.0066274914 -392.50812 0 190162 -392.50812 -392.50812 0.0026061815 -0.00037956537 0.0054249171 0.0027731928 -392.50812 0 Loop time of 0.506005 on 1 procs for 694 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 = -392.506696951 -392.508116146 -392.508116146 Force two-norm initial, final = 0.416878 9.59914e-06 Force max component initial, final = 0.399003 6.54304e-06 Final line search alpha, max atom move = 1 6.54304e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40114 | 0.40114 | 0.40114 | 0.0 | 79.28 Neigh | 0.029315 | 0.029315 | 0.029315 | 0.0 | 5.79 Comm | 0.025213 | 0.025213 | 0.025213 | 0.0 | 4.98 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.04 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.13 Other | | 0.04953 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190162 -392.55465 -392.55465 -113.74741 74.25349 -21.411405 -394.08432 -392.55465 0 190200 -392.55648 -392.55648 24.595069 31.375171 -10.726633 53.136669 -392.55648 0 190300 -392.55664 -392.55664 0.36869208 0.9969697 -0.2492745 0.35838104 -392.55664 0 190400 -392.55664 -392.55664 1.4984937 0.72410705 1.5772456 2.1941284 -392.55664 0 190500 -392.55664 -392.55664 0.63156154 0.92103214 0.33595175 0.63770073 -392.55664 0 190600 -392.55664 -392.55664 0.030800688 0.12710005 0.067630792 -0.10232878 -392.55664 0 190700 -392.55664 -392.55664 0.0024539014 0.0066673806 -0.0029513712 0.0036456947 -392.55664 0 190800 -392.55664 -392.55664 0.00047488157 0.00059636062 0.0004683006 0.00035998349 -392.55664 0 190900 -392.55664 -392.55664 8.6251016e-07 1.042755e-05 9.9465235e-06 -1.7786543e-05 -392.55664 0 190942 -392.55664 -392.55664 1.0487694e-09 -3.83411e-09 1.4940028e-08 -7.9596097e-09 -392.55664 0 Loop time of 0.548033 on 1 procs for 780 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 = -392.554654266 -392.556641413 -392.556641413 Force two-norm initial, final = 0.502083 2.98905e-11 Force max component initial, final = 0.475296 1.80156e-11 Final line search alpha, max atom move = 1 1.80156e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44318 | 0.44318 | 0.44318 | 0.0 | 80.87 Neigh | 0.031175 | 0.031175 | 0.031175 | 0.0 | 5.69 Comm | 0.018382 | 0.018382 | 0.018382 | 0.0 | 3.35 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.12 Other | | 0.05448 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190942 -392.60944 -392.60944 -125.29236 97.048435 -16.260156 -456.66537 -392.60944 0 191000 -392.61205 -392.61205 5.0266971 4.6504583 5.3425908 5.087042 -392.61205 0 191100 -392.61211 -392.61211 0.11213663 0.2129381 -0.013531124 0.1370029 -392.61211 0 191200 -392.61211 -392.61211 0.19743225 0.3614629 0.08732822 0.14350563 -392.61211 0 191300 -392.61211 -392.61211 0.045689681 -0.1854504 -0.46527938 0.78779883 -392.61211 0 191400 -392.61211 -392.61211 -0.056043302 -0.11667387 0.10557505 -0.15703109 -392.61211 0 191491 -392.61211 -392.61211 0.0047936354 0.0084060187 0.0031418955 0.002832992 -392.61211 0 Loop time of 0.338794 on 1 procs for 549 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.609442404 -392.612114353 -392.612114353 Force two-norm initial, final = 0.583504 1.20116e-05 Force max component initial, final = 0.55065 1.01318e-05 Final line search alpha, max atom move = 1 1.01318e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27356 | 0.27356 | 0.27356 | 0.0 | 80.74 Neigh | 0.018734 | 0.018734 | 0.018734 | 0.0 | 5.53 Comm | 0.011736 | 0.011736 | 0.011736 | 0.0 | 3.46 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.13 Other | | 0.03423 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191491 -392.67051 -392.67051 -165.39723 60.662735 -17.254391 -539.60003 -392.67051 0 191500 -392.67318 -392.67318 -79.339242 -24.358064 -38.352324 -175.30734 -392.67318 0 191600 -392.67423 -392.67423 2.114248 1.4187747 2.1245647 2.7994046 -392.67423 0 191700 -392.67424 -392.67424 -0.86352266 -0.42737629 -2.5376368 0.37444515 -392.67424 0 191800 -392.67424 -392.67424 -2.103987 -4.3828873 -0.63417233 -1.2949015 -392.67424 0 191900 -392.67424 -392.67424 0.010881533 -0.039375032 0.079995899 -0.0079762682 -392.67424 0 192000 -392.67424 -392.67424 -0.00070653471 0.00078391025 0.0018929129 -0.0047964272 -392.67424 0 192025 -392.67424 -392.67424 -0.00025795085 -0.00048834225 -0.00051495261 0.00022944231 -392.67424 0 Loop time of 0.391586 on 1 procs for 534 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.670512 -392.674243373 -392.674243373 Force two-norm initial, final = 0.678392 1.14018e-06 Force max component initial, final = 0.650493 6.20602e-07 Final line search alpha, max atom move = 1 6.20602e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31589 | 0.31589 | 0.31589 | 0.0 | 80.67 Neigh | 0.025215 | 0.025215 | 0.025215 | 0.0 | 6.44 Comm | 0.012909 | 0.012909 | 0.012909 | 0.0 | 3.30 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.04 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.12 Other | | 0.03694 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192025 -392.73861 -392.73861 -207.81892 28.710266 -29.550515 -622.61653 -392.73861 0 192100 -392.74344 -392.74344 5.6057452 5.2704934 6.5833625 4.9633798 -392.74344 0 192200 -392.74355 -392.74355 4.2063862 4.4235758 4.5730453 3.6225377 -392.74355 0 192300 -392.74356 -392.74356 0.22113901 -0.5505088 0.9586241 0.25530172 -392.74356 0 192400 -392.74356 -392.74356 0.60220686 0.17383335 0.38325416 1.2495331 -392.74356 0 192500 -392.74356 -392.74356 -0.027736699 -0.1223547 -0.00097871917 0.040123323 -392.74356 0 192580 -392.74356 -392.74356 0.0075282058 0.0020184805 0.03057894 -0.010012803 -392.74356 0 Loop time of 0.380158 on 1 procs for 555 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.738609607 -392.743557128 -392.743557128 Force two-norm initial, final = 0.77794 3.89739e-05 Force max component initial, final = 0.750333 3.68382e-05 Final line search alpha, max atom move = 1 3.68382e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29706 | 0.29706 | 0.29706 | 0.0 | 78.14 Neigh | 0.030384 | 0.030384 | 0.030384 | 0.0 | 7.99 Comm | 0.01363 | 0.01363 | 0.01363 | 0.0 | 3.59 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.13 Other | | 0.03848 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192580 -392.81369 -392.81369 -235.56358 4.9635675 -34.001967 -677.65235 -392.81369 0 192600 -392.81879 -392.81879 -43.894646 -101.09252 -57.012999 26.421581 -392.81879 0 192700 -392.81944 -392.81944 0.66376701 -0.77066772 3.5355672 -0.77359849 -392.81944 0 192800 -392.81944 -392.81944 0.46581329 -0.067734581 -0.39225842 1.8574329 -392.81944 0 192900 -392.81944 -392.81944 0.92327383 -0.08081775 1.953522 0.89711721 -392.81944 0 193000 -392.81945 -392.81945 0.041076149 -0.23604682 0.5018714 -0.14259614 -392.81945 0 193100 -392.81945 -392.81945 -0.0054701684 -0.023261153 0.010820726 -0.0039700784 -392.81945 0 193200 -392.81945 -392.81945 0.00541668 0.0075498606 -0.0024905168 0.011190696 -392.81945 0 193300 -392.81945 -392.81945 -0.028740449 -0.043762757 -0.013288524 -0.029170065 -392.81945 0 193400 -392.81945 -392.81945 1.0012254e-06 1.4961875e-06 6.1278479e-07 8.947039e-07 -392.81945 0 193482 -392.81945 -392.81945 6.0402574e-10 -6.5702827e-10 -2.7570837e-10 2.7448139e-09 -392.81945 0 Loop time of 0.629121 on 1 procs for 902 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 = -392.813688221 -392.819445771 -392.819445771 Force two-norm initial, final = 0.845185 1.0348e-11 Force max component initial, final = 0.816336 3.30706e-12 Final line search alpha, max atom move = 1 3.30706e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51748 | 0.51748 | 0.51748 | 0.0 | 82.25 Neigh | 0.025223 | 0.025223 | 0.025223 | 0.0 | 4.01 Comm | 0.021097 | 0.021097 | 0.021097 | 0.0 | 3.35 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.15 Other | | 0.06424 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193482 -392.89299 -392.89299 -234.63505 -5.331485 -18.321003 -680.25267 -392.89299 0 193500 -392.89798 -392.89798 -53.068908 -24.390188 -34.437968 -100.37857 -392.89798 0 193600 -392.89868 -392.89868 -6.6992947 18.328617 -21.284724 -17.141777 -392.89868 0 193700 -392.89871 -392.89871 0.39808443 -2.19159 1.7064275 1.6794158 -392.89871 0 193800 -392.89871 -392.89871 0.33142613 0.51237499 0.065702056 0.41620134 -392.89871 0 193900 -392.89871 -392.89871 -0.013632919 -0.12553213 -0.066043104 0.15067647 -392.89871 0 193978 -392.89871 -392.89871 0.0014343309 0.0018945772 -0.00053465775 0.0029430731 -392.89871 0 Loop time of 0.35594 on 1 procs for 496 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 = -392.892985943 -392.898714478 -392.898714478 Force two-norm initial, final = 0.847841 8.35009e-06 Force max component initial, final = 0.819123 3.54454e-06 Final line search alpha, max atom move = 1 3.54454e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26269 | 0.26269 | 0.26269 | 0.0 | 73.80 Neigh | 0.044661 | 0.044661 | 0.044661 | 0.0 | 12.55 Comm | 0.013557 | 0.013557 | 0.013557 | 0.0 | 3.81 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.14 Other | | 0.03442 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193978 -392.97072 -392.97072 -210.82426 -15.018661 7.0901339 -624.54426 -392.97072 0 194000 -392.97511 -392.97511 77.488531 136.72506 56.500019 39.240512 -392.97511 0 194100 -392.97554 -392.97554 -3.1145038 -7.6680909 4.3171724 -5.992593 -392.97554 0 194200 -392.97556 -392.97556 0.60947196 1.354252 0.72676755 -0.25260365 -392.97556 0 194300 -392.97556 -392.97556 0.75249579 0.14663794 0.8524689 1.2583805 -392.97556 0 194400 -392.97556 -392.97556 -0.067207171 -0.048092285 -0.084580205 -0.068949022 -392.97556 0 194500 -392.97556 -392.97556 -0.0032843635 -0.0031564244 -0.002028387 -0.004668279 -392.97556 0 194600 -392.97556 -392.97556 2.5601734e-08 3.4036729e-05 5.6964497e-05 -9.092442e-05 -392.97556 0 194700 -392.97556 -392.97556 -2.6231047e-08 -5.5733659e-07 4.4218356e-07 3.6459887e-08 -392.97556 0 194778 -392.97556 -392.97556 2.4618974e-08 2.8001795e-08 3.0767181e-08 1.5087945e-08 -392.97556 0 Loop time of 0.560486 on 1 procs for 800 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 = -392.970718014 -392.975558507 -392.975558507 Force two-norm initial, final = 0.779347 5.69243e-11 Force max component initial, final = 0.751749 3.7021e-11 Final line search alpha, max atom move = 1 3.7021e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45233 | 0.45233 | 0.45233 | 0.0 | 80.70 Neigh | 0.032804 | 0.032804 | 0.032804 | 0.0 | 5.85 Comm | 0.01876 | 0.01876 | 0.01876 | 0.0 | 3.35 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.12 Other | | 0.0558 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13213 ave 13213 max 13213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13213 Ave neighs/atom = 113.905 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194778 -393.03946 -393.03946 -169.3343 -34.037168 39.232657 -513.1984 -393.03946 0 194800 -393.04251 -393.04251 -8.0091959 47.127997 8.60867 -79.764255 -393.04251 0 194900 -393.04281 -393.04281 2.6673666 -1.1827928 2.4347787 6.7501138 -393.04281 0 195000 -393.04282 -393.04282 0.47239503 0.32776851 0.55542203 0.53399455 -393.04282 0 195100 -393.04282 -393.04282 0.0073003971 0.0082496877 0.0073740526 0.006277451 -393.04282 0 195200 -393.04282 -393.04282 1.1148433e-06 -5.5800327e-06 -1.8096457e-05 2.702102e-05 -393.04282 0 195300 -393.04282 -393.04282 1.8093281e-07 -7.6042938e-08 -4.1377966e-07 1.032621e-06 -393.04282 0 195387 -393.04282 -393.04282 1.5909432e-08 1.6899455e-08 1.8169697e-08 1.2659144e-08 -393.04282 0 Loop time of 0.524501 on 1 procs for 609 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.039463077 -393.042816161 -393.042816161 Force two-norm initial, final = 0.644829 3.41583e-11 Force max component initial, final = 0.617526 2.18567e-11 Final line search alpha, max atom move = 1 2.18567e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43978 | 0.43978 | 0.43978 | 0.0 | 83.85 Neigh | 0.02549 | 0.02549 | 0.02549 | 0.0 | 4.86 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 2.83 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.11 Other | | 0.04369 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195387 -393.09208 -393.09208 -121.8692 -72.50793 72.613466 -365.71314 -393.09208 0 195400 -393.09365 -393.09365 -8.5091851 -13.418828 3.6967455 -15.805473 -393.09365 0 195500 -393.09388 -393.09388 -3.4704154 -0.26541204 -5.16404 -4.9817942 -393.09388 0 195600 -393.09388 -393.09388 -0.11302512 -0.049473613 -0.12730711 -0.16229463 -393.09388 0 195700 -393.09388 -393.09388 0.16082508 0.30710968 0.053666324 0.12169925 -393.09388 0 195800 -393.09388 -393.09388 -0.0038148444 -0.005263021 -0.002018116 -0.004163396 -393.09388 0 195900 -393.09388 -393.09388 -2.5072376e-07 1.0066527e-06 -1.3848887e-06 -3.7393528e-07 -393.09388 0 196000 -393.09388 -393.09388 -1.7900597e-06 -1.9348324e-06 -2.4139684e-06 -1.0213783e-06 -393.09388 0 196054 -393.09388 -393.09388 -6.3281446e-08 -7.577631e-08 -5.8187522e-08 -5.5880506e-08 -393.09388 0 Loop time of 0.450188 on 1 procs for 667 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.092079966 -393.09388425 -393.09388425 Force two-norm initial, final = 0.475475 1.7694e-10 Force max component initial, final = 0.439955 9.11435e-11 Final line search alpha, max atom move = 1 9.11435e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36748 | 0.36748 | 0.36748 | 0.0 | 81.63 Neigh | 0.019426 | 0.019426 | 0.019426 | 0.0 | 4.32 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 3.42 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.13 Other | | 0.04719 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196054 -393.12439 -393.12439 -76.987598 -124.32412 102.69289 -209.33157 -393.12439 0 196100 -393.12503 -393.12503 1.1225409 -14.67064 7.2199598 10.818303 -393.12503 0 196200 -393.12506 -393.12506 1.5254136 -0.63249358 -0.89160787 6.1003422 -393.12506 0 196300 -393.12506 -393.12506 -0.3000682 -0.90406008 0.4182377 -0.41438223 -393.12506 0 196400 -393.12506 -393.12506 -0.040699425 -0.33608084 0.39702702 -0.18304446 -393.12506 0 196500 -393.12506 -393.12506 -0.010163564 -0.014793456 -0.0047006777 -0.01099656 -393.12506 0 196600 -393.12506 -393.12506 -3.6039867e-06 -6.2657895e-05 8.3338159e-05 -3.1492224e-05 -393.12506 0 196621 -393.12506 -393.12506 -7.4055356e-06 0.0002901611 0.00011968075 -0.00043205845 -393.12506 0 Loop time of 0.361647 on 1 procs for 567 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.12439087 -393.125056511 -393.125056511 Force two-norm initial, final = 0.327909 6.4372e-07 Force max component initial, final = 0.251787 5.19721e-07 Final line search alpha, max atom move = 1 5.19721e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29784 | 0.29784 | 0.29784 | 0.0 | 82.36 Neigh | 0.012934 | 0.012934 | 0.012934 | 0.0 | 3.58 Comm | 0.012212 | 0.012212 | 0.012212 | 0.0 | 3.38 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.14 Other | | 0.03806 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13209 ave 13209 max 13209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13209 Ave neighs/atom = 113.871 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196621 -393.13542 -393.13542 -22.317915 -149.87819 141.22531 -58.300866 -393.13542 0 196700 -393.13553 -393.13553 -1.2840931 -1.3197315 -1.634837 -0.8977107 -393.13553 0 196800 -393.13553 -393.13553 -0.18229182 0.29361552 -0.352841 -0.48764998 -393.13553 0 196900 -393.13553 -393.13553 -0.28417457 -0.45390583 -0.31926896 -0.079348912 -393.13553 0 197000 -393.13553 -393.13553 -0.044540858 0.0024204897 -0.059976992 -0.076066071 -393.13553 0 197100 -393.13553 -393.13553 -0.0001836167 0.00059791586 -0.00082841006 -0.0003203559 -393.13553 0 197200 -393.13553 -393.13553 -7.3764699e-05 -6.7229086e-05 -8.771734e-05 -6.6347671e-05 -393.13553 0 197300 -393.13553 -393.13553 -4.9289228e-07 -6.841999e-07 -3.2954281e-07 -4.6493412e-07 -393.13553 0 197400 -393.13553 -393.13553 9.3564752e-09 2.7594593e-08 -1.9123935e-08 1.9598768e-08 -393.13553 0 197418 -393.13553 -393.13553 2.6220329e-09 1.2284475e-08 -1.0413358e-10 -4.3142429e-09 -393.13553 0 Loop time of 0.77036 on 1 procs for 797 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.13542286 -393.135529232 -393.135529232 Force two-norm initial, final = 0.258826 1.8282e-11 Force max component initial, final = 0.180258 1.47772e-11 Final line search alpha, max atom move = 1 1.47772e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65911 | 0.65911 | 0.65911 | 0.0 | 85.56 Neigh | 0.0031838 | 0.0031838 | 0.0031838 | 0.0 | 0.41 Comm | 0.01777 | 0.01777 | 0.01777 | 0.0 | 2.31 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.10 Other | | 0.08933 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197418 -393.12692 -393.12692 19.748892 -180.35113 169.74197 69.855835 -393.12692 0 197500 -393.12705 -393.12705 -1.4995349 0.12626175 -1.5726445 -3.0522219 -393.12705 0 197600 -393.12705 -393.12705 -0.57560259 -0.1412822 -0.95319479 -0.63233077 -393.12705 0 197700 -393.12705 -393.12705 -0.58451312 -1.3592198 -0.9388522 0.54453262 -393.12705 0 197800 -393.12706 -393.12706 0.35517873 0.30421415 0.39971708 0.36160496 -393.12706 0 197900 -393.12706 -393.12706 -0.019331969 -0.038698536 -0.010225666 -0.009071705 -393.12706 0 198000 -393.12706 -393.12706 -0.00027466012 0.00010664732 -0.00091760792 -1.3019765e-05 -393.12706 0 198100 -393.12706 -393.12706 -2.0869184e-06 -7.2425372e-06 -2.5035429e-07 1.2321362e-06 -393.12706 0 198116 -393.12706 -393.12706 -5.4373379e-05 -3.1495928e-05 -7.7022735e-05 -5.4601475e-05 -393.12706 0 Loop time of 0.425421 on 1 procs for 698 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 = -393.126915499 -393.127055231 -393.127055231 Force two-norm initial, final = 0.310898 1.19923e-07 Force max component initial, final = 0.216901 9.26115e-08 Final line search alpha, max atom move = 1 9.26115e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36124 | 0.36124 | 0.36124 | 0.0 | 84.91 Neigh | 0.003011 | 0.003011 | 0.003011 | 0.0 | 0.71 Comm | 0.013918 | 0.013918 | 0.013918 | 0.0 | 3.27 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.13 Other | | 0.04654 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198116 -393.09652 -393.09652 59.759082 3.1264591 -25.205021 201.35581 -393.09652 0 198200 -393.09707 -393.09707 -2.6327598 -3.8163555 -0.35149854 -3.7304255 -393.09707 0 198300 -393.09707 -393.09707 -0.29121307 -0.56527737 -0.17990965 -0.12845221 -393.09707 0 198400 -393.09707 -393.09707 -0.11845089 -0.2233121 -0.1212202 -0.010820383 -393.09707 0 198500 -393.09707 -393.09707 0.012974771 -0.019639954 0.03896848 0.019595788 -393.09707 0 198600 -393.09707 -393.09707 0.00075177395 0.00046924911 0.00087556591 0.00091050683 -393.09707 0 Loop time of 0.313155 on 1 procs for 484 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 = -393.096523109 -393.097072026 -393.097072026 Force two-norm initial, final = 0.255504 1.6627e-06 Force max component initial, final = 0.242169 1.09495e-06 Final line search alpha, max atom move = 1 1.09495e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25538 | 0.25538 | 0.25538 | 0.0 | 81.55 Neigh | 0.013522 | 0.013522 | 0.013522 | 0.0 | 4.32 Comm | 0.010852 | 0.010852 | 0.010852 | 0.0 | 3.47 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.13 Other | | 0.03293 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198600 -393.06749 -393.06749 64.278557 -187.05854 162.23043 217.66379 -393.06749 0 198700 -393.06817 -393.06817 3.1830895 2.1216922 6.2775176 1.1500588 -393.06817 0 198800 -393.06817 -393.06817 0.035994635 0.45900203 -0.21179741 -0.13922071 -393.06817 0 198900 -393.06817 -393.06817 -0.12260203 -0.14876188 -0.16452402 -0.054520185 -393.06817 0 199000 -393.06817 -393.06817 -0.001804132 -0.002308772 -0.0026891086 -0.00041451538 -393.06817 0 199048 -393.06817 -393.06817 -0.00073200803 -0.00044211401 -0.0005306568 -0.0012232533 -393.06817 0 Loop time of 0.296909 on 1 procs for 448 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 = -393.067488577 -393.06817379 -393.06817379 Force two-norm initial, final = 0.40468 1.84753e-06 Force max component initial, final = 0.261801 1.47115e-06 Final line search alpha, max atom move = 1 1.47115e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23993 | 0.23993 | 0.23993 | 0.0 | 80.81 Neigh | 0.015341 | 0.015341 | 0.015341 | 0.0 | 5.17 Comm | 0.010312 | 0.010312 | 0.010312 | 0.0 | 3.47 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.14 Other | | 0.03085 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199048 -393.02966 -393.02966 92.884297 -172.27402 165.91916 285.00775 -393.02966 0 199100 -393.03072 -393.03072 -12.46361 -7.9510862 -19.315603 -10.124142 -393.03072 0 199200 -393.03075 -393.03075 -0.91608978 0.25959379 -2.5663199 -0.44154324 -393.03075 0 199300 -393.03075 -393.03075 -0.0032566045 -0.087546215 0.057930564 0.019845837 -393.03075 0 199400 -393.03075 -393.03075 0.0051076094 0.0024037307 -0.011088819 0.024007917 -393.03075 0 199500 -393.03075 -393.03075 1.8165997e-05 0.0019639842 -0.0039489083 0.0020394221 -393.03075 0 199600 -393.03075 -393.03075 -2.1677039e-05 -1.105283e-05 -2.3804498e-05 -3.0173788e-05 -393.03075 0 199700 -393.03075 -393.03075 3.3910278e-07 3.6526037e-07 4.153119e-07 2.3673606e-07 -393.03075 0 199769 -393.03075 -393.03075 -2.0645603e-09 -3.8350552e-11 4.0163595e-09 -1.017169e-08 -393.03075 0 Loop time of 0.455072 on 1 procs for 721 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 = -393.029664649 -393.030746649 -393.030746649 Force two-norm initial, final = 0.459325 3.35906e-11 Force max component initial, final = 0.342829 1.2234e-11 Final line search alpha, max atom move = 1 1.2234e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38186 | 0.38186 | 0.38186 | 0.0 | 83.91 Neigh | 0.012523 | 0.012523 | 0.012523 | 0.0 | 2.75 Comm | 0.014589 | 0.014589 | 0.014589 | 0.0 | 3.21 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.13 Other | | 0.04538 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199769 -392.9889 -392.9889 100.80915 -153.82784 148.1714 308.08388 -392.9889 0 199800 -392.99005 -392.99005 -48.798897 -51.086143 -51.194692 -44.115857 -392.99005 0 199900 -392.99012 -392.99012 -2.2585169 -4.3337646 3.6163361 -6.0581222 -392.99012 0 200000 -392.99012 -392.99012 -0.050928867 -0.017684926 -0.14556518 0.010463508 -392.99012 0 200100 -392.99012 -392.99012 -0.05432333 -0.10299139 -0.010298251 -0.049680353 -392.99012 0 200200 -392.99012 -392.99012 -0.0028761202 -0.0031463751 0.01853052 -0.024012505 -392.99012 0 200300 -392.99012 -392.99012 -0.00073948483 -0.0013766445 -0.00078100727 -6.0802706e-05 -392.99012 0 200364 -392.99012 -392.99012 -9.7771086e-05 -9.2799062e-05 -0.0001221789 -7.8335297e-05 -392.99012 0 Loop time of 0.406469 on 1 procs for 595 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 = -392.98889828 -392.990116052 -392.990116052 Force two-norm initial, final = 0.464077 2.18963e-07 Force max component initial, final = 0.370633 1.46985e-07 Final line search alpha, max atom move = 1 1.46985e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32864 | 0.32864 | 0.32864 | 0.0 | 80.85 Neigh | 0.020578 | 0.020578 | 0.020578 | 0.0 | 5.06 Comm | 0.014046 | 0.014046 | 0.014046 | 0.0 | 3.46 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.15 Other | | 0.04249 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200364 -392.95052 -392.95052 107.95335 -97.55771 123.47141 297.94635 -392.95052 0 200400 -392.95158 -392.95158 7.2916525 8.7776569 9.080503 4.0167975 -392.95158 0 200500 -392.95164 -392.95164 7.082732 5.1566281 9.2364313 6.8551366 -392.95164 0 200600 -392.95164 -392.95164 0.29283013 0.51708306 0.36028085 0.0011264849 -392.95164 0 200700 -392.95164 -392.95164 0.081284746 0.1931209 0.026576016 0.024157323 -392.95164 0 200800 -392.95164 -392.95164 -0.0001546894 -0.00010322097 -0.00017943599 -0.00018141125 -392.95164 0 200900 -392.95164 -392.95164 -1.7539346e-07 3.1563778e-06 -4.6373365e-06 9.5477826e-07 -392.95164 0 201000 -392.95164 -392.95164 -1.2843534e-08 1.4263057e-08 -2.1982621e-09 -5.0595397e-08 -392.95164 0 201035 -392.95164 -392.95164 -7.3857266e-10 2.0714104e-09 -2.8528062e-09 -1.4343222e-09 -392.95164 0 Loop time of 0.487236 on 1 procs for 671 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 = -392.950518795 -392.951637956 -392.951637956 Force two-norm initial, final = 0.418939 6.99898e-12 Force max component initial, final = 0.358488 3.43274e-12 Final line search alpha, max atom move = 1 3.43274e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39671 | 0.39671 | 0.39671 | 0.0 | 81.42 Neigh | 0.020895 | 0.020895 | 0.020895 | 0.0 | 4.29 Comm | 0.01659 | 0.01659 | 0.01659 | 0.0 | 3.40 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.14 Other | | 0.05221 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201035 -392.91839 -392.91839 99.625732 -51.17461 98.638597 251.41321 -392.91839 0 201100 -392.9192 -392.9192 7.8984872 7.4095124 6.6223664 9.6635829 -392.9192 0 201200 -392.91921 -392.91921 -1.4080025 -0.76195156 -0.90851696 -2.553539 -392.91921 0 201300 -392.91921 -392.91921 -0.21540495 0.16283021 -0.13254592 -0.67649914 -392.91921 0 201400 -392.91921 -392.91921 0.54130927 0.46886967 0.26433702 0.89072112 -392.91921 0 201500 -392.91921 -392.91921 0.0061443012 0.0066482606 0.0065069372 0.0052777056 -392.91921 0 201555 -392.91921 -392.91921 -0.00012141778 -0.0002539548 -0.00083412637 0.00072382783 -392.91921 0 Loop time of 0.336708 on 1 procs for 520 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 = -392.918394702 -392.919213288 -392.919213288 Force two-norm initial, final = 0.343103 2.08757e-06 Force max component initial, final = 0.302547 1.00387e-06 Final line search alpha, max atom move = 1 1.00387e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27625 | 0.27625 | 0.27625 | 0.0 | 82.04 Neigh | 0.013524 | 0.013524 | 0.013524 | 0.0 | 4.02 Comm | 0.011394 | 0.011394 | 0.011394 | 0.0 | 3.38 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.13 Other | | 0.035 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201555 -392.89426 -392.89426 74.54707 -33.551769 70.153638 187.03934 -392.89426 0 201600 -392.89471 -392.89471 -1.5878497 -4.359809 -0.40871312 0.0049731158 -392.89471 0 201700 -392.89472 -392.89472 0.047168968 0.47835914 0.11925328 -0.45610551 -392.89472 0 201800 -392.89473 -392.89473 -0.060647811 -0.3128912 0.12059512 0.01035265 -392.89473 0 201859 -392.89473 -392.89473 0.0010282563 -0.00025063887 -0.0013643381 0.0046997459 -392.89473 0 Loop time of 0.204112 on 1 procs for 304 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 = -392.894259329 -392.894725119 -392.894725119 Force two-norm initial, final = 0.253242 8.32725e-06 Force max component initial, final = 0.225113 5.65627e-06 Final line search alpha, max atom move = 1 5.65627e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1639 | 0.1639 | 0.1639 | 0.0 | 80.30 Neigh | 0.012148 | 0.012148 | 0.012148 | 0.0 | 5.95 Comm | 0.0069778 | 0.0069778 | 0.0069778 | 0.0 | 3.42 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.14 Other | | 0.02074 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13166 ave 13166 max 13166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13166 Ave neighs/atom = 113.5 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201859 -392.87872 -392.87872 46.659921 -21.309581 42.590861 118.69848 -392.87872 0 201900 -392.87891 -392.87891 -1.044402 -3.2183598 2.9823202 -2.8971665 -392.87891 0 202000 -392.87891 -392.87891 -0.19525156 -0.75052173 0.20493878 -0.040171729 -392.87891 0 202100 -392.87891 -392.87891 -0.013283896 0.011257605 -0.049644412 -0.0014648801 -392.87891 0 202200 -392.87891 -392.87891 -0.0082424816 -0.035151827 0.0045027623 0.0059216195 -392.87891 0 202300 -392.87891 -392.87891 -0.00011029673 -0.0010472429 0.00087472176 -0.00015836907 -392.87891 0 202400 -392.87891 -392.87891 -1.3801162e-06 -3.2864946e-06 2.0906972e-06 -2.9445514e-06 -392.87891 0 202500 -392.87891 -392.87891 2.3436563e-09 7.1313677e-09 7.6650246e-09 -7.7654234e-09 -392.87891 0 202522 -392.87891 -392.87891 -2.5921788e-08 -6.2772643e-08 1.1012506e-08 -2.6005227e-08 -392.87891 0 Loop time of 0.456013 on 1 procs for 663 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 = -392.878724956 -392.878913021 -392.878913021 Force two-norm initial, final = 0.159811 8.30882e-11 Force max component initial, final = 0.142877 7.55671e-11 Final line search alpha, max atom move = 1 7.55671e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37698 | 0.37698 | 0.37698 | 0.0 | 82.67 Neigh | 0.0053213 | 0.0053213 | 0.0053213 | 0.0 | 1.17 Comm | 0.014215 | 0.014215 | 0.014215 | 0.0 | 3.12 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.13 Other | | 0.05875 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202522 -392.87184 -392.87184 16.378292 -13.431904 14.946053 47.620727 -392.87184 0 202600 -392.87186 -392.87186 -2.077831 -4.2295716 -0.66300941 -1.3409119 -392.87186 0 202700 -392.87187 -392.87187 0.025734359 0.18548809 0.14882936 -0.25711438 -392.87187 0 202754 -392.87187 -392.87187 0.0036426647 0.017399828 -0.014606454 0.00813462 -392.87187 0 Loop time of 0.142829 on 1 procs for 232 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 = -392.871835218 -392.871865141 -392.871865141 Force two-norm initial, final = 0.0643578 3.117e-05 Force max component initial, final = 0.057325 2.09465e-05 Final line search alpha, max atom move = 1 2.09465e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11962 | 0.11962 | 0.11962 | 0.0 | 83.75 Neigh | 0.0036213 | 0.0036213 | 0.0036213 | 0.0 | 2.54 Comm | 0.0047643 | 0.0047643 | 0.0047643 | 0.0 | 3.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.13 Other | | 0.01461 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202754 -392.8735 -392.8735 -6.9154259 10.988132 -11.939677 -19.794732 -392.8735 0 202800 -392.87352 -392.87352 -0.27046198 0.16428279 -0.47897692 -0.4966918 -392.87352 0 202900 -392.87352 -392.87352 -0.49064212 -1.1703916 0.052970171 -0.35450493 -392.87352 0 203000 -392.87352 -392.87352 -0.061069836 -0.048781258 -0.042453581 -0.091974671 -392.87352 0 203100 -392.87352 -392.87352 -0.00049087857 -0.00068872976 0.00072098279 -0.0015048887 -392.87352 0 203200 -392.87352 -392.87352 1.7910337e-07 1.5613583e-07 1.7603969e-07 2.0513458e-07 -392.87352 0 203211 -392.87352 -392.87352 3.1827627e-07 5.4824328e-07 3.3381509e-07 7.2770434e-08 -392.87352 0 Loop time of 0.297955 on 1 procs for 457 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 = -392.873501465 -392.873517112 -392.873517112 Force two-norm initial, final = 0.0335777 7.89051e-10 Force max component initial, final = 0.0238292 6.59965e-10 Final line search alpha, max atom move = 1 6.59965e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25335 | 0.25335 | 0.25335 | 0.0 | 85.03 Neigh | 0.001966 | 0.001966 | 0.001966 | 0.0 | 0.66 Comm | 0.0098207 | 0.0098207 | 0.0098207 | 0.0 | 3.30 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.14 Other | | 0.03231 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203211 -392.88395 -392.88395 -36.334045 19.647375 -38.840753 -89.808758 -392.88395 0 203300 -392.8841 -392.8841 0.20609898 -0.13159954 4.1977654 -3.4478689 -392.8841 0 203400 -392.8841 -392.8841 -0.52696335 0.34642945 0.42224049 -2.34956 -392.8841 0 203500 -392.8841 -392.8841 0.69184134 1.2775993 0.46862404 0.32930072 -392.8841 0 203600 -392.8841 -392.8841 0.067383141 -0.057427879 0.23641193 0.023165377 -392.8841 0 203675 -392.8841 -392.8841 -0.0054726181 -0.002282876 -0.00058588516 -0.013549093 -392.8841 0 Loop time of 0.305441 on 1 procs for 464 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.883954888 -392.884102508 -392.884102508 Force two-norm initial, final = 0.12618 1.86444e-05 Force max component initial, final = 0.108112 1.63106e-05 Final line search alpha, max atom move = 1 1.63106e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25121 | 0.25121 | 0.25121 | 0.0 | 82.24 Neigh | 0.012086 | 0.012086 | 0.012086 | 0.0 | 3.96 Comm | 0.010419 | 0.010419 | 0.010419 | 0.0 | 3.41 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.13 Other | | 0.03126 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203675 -392.90332 -392.90332 -62.822997 31.345247 -64.929793 -154.88445 -392.90332 0 203700 -392.90368 -392.90368 -17.740481 -34.753429 -8.6005826 -9.8674328 -392.90368 0 203800 -392.90372 -392.90372 -2.1215415 -7.055021 1.4717558 -0.78135933 -392.90372 0 203900 -392.90372 -392.90372 -0.051224432 1.2642338 -0.78621061 -0.63169649 -392.90372 0 204000 -392.90372 -392.90372 0.00039123666 -0.00024672996 0.0089972924 -0.0075768524 -392.90372 0 204100 -392.90372 -392.90372 0.00013206154 0.00040687289 0.00069747775 -0.00070816603 -392.90372 0 204110 -392.90372 -392.90372 1.8339712e-06 5.9187612e-05 -3.3084765e-05 -2.0600933e-05 -392.90372 0 Loop time of 0.298844 on 1 procs for 435 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.903318469 -392.903724978 -392.903724978 Force two-norm initial, final = 0.214989 1.80542e-07 Force max component initial, final = 0.186438 7.1234e-08 Final line search alpha, max atom move = 1 7.1234e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23417 | 0.23417 | 0.23417 | 0.0 | 78.36 Neigh | 0.023601 | 0.023601 | 0.023601 | 0.0 | 7.90 Comm | 0.010623 | 0.010623 | 0.010623 | 0.0 | 3.55 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.13 Other | | 0.02998 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204110 -392.93107 -392.93107 -84.730489 47.429448 -91.352258 -210.26866 -392.93107 0 204200 -392.93178 -392.93178 11.408526 1.2856838 18.330424 14.609471 -392.93178 0 204300 -392.9318 -392.9318 0.11054947 0.39276485 -0.91930992 0.85819348 -392.9318 0 204400 -392.9318 -392.9318 0.018016451 0.074502173 -0.13171531 0.11126249 -392.9318 0 204500 -392.9318 -392.9318 -0.071160485 -0.1723089 -0.07791513 0.036742576 -392.9318 0 204600 -392.9318 -392.9318 -0.0031149477 -0.0052219916 -0.00043611665 -0.0036867348 -392.9318 0 204638 -392.9318 -392.9318 -0.00010613268 0.00016013282 -0.00010817527 -0.00037035558 -392.9318 0 Loop time of 0.365973 on 1 procs for 528 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.931065905 -392.931798265 -392.931798265 Force two-norm initial, final = 0.2938 5.88697e-07 Force max component initial, final = 0.253078 4.45774e-07 Final line search alpha, max atom move = 1 4.45774e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28824 | 0.28824 | 0.28824 | 0.0 | 78.76 Neigh | 0.027606 | 0.027606 | 0.027606 | 0.0 | 7.54 Comm | 0.012829 | 0.012829 | 0.012829 | 0.0 | 3.51 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.12 Other | | 0.03673 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 81 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204638 -392.96552 -392.96552 -89.632539 89.528371 -114.66885 -243.75714 -392.96552 0 204700 -392.96647 -392.96647 -6.9034951 4.7370529 -25.103467 -0.34407075 -392.96647 0 204800 -392.96651 -392.96651 3.1658083 1.8973506 4.1875215 3.4125528 -392.96651 0 204900 -392.96651 -392.96651 -0.16120154 -0.076381322 -0.13917053 -0.26805275 -392.96651 0 205000 -392.96651 -392.96651 -0.011514396 -0.0034983761 -0.019058233 -0.011986578 -392.96651 0 205100 -392.96651 -392.96651 -0.003789132 -0.0027255754 -0.0026787765 -0.005963044 -392.96651 0 205200 -392.96651 -392.96651 -0.0028329275 -0.002624426 -0.0026649626 -0.0032093938 -392.96651 0 205300 -392.96651 -392.96651 -0.00078077615 0.00015960046 -0.00058962417 -0.0019123047 -392.96651 0 205400 -392.96651 -392.96651 3.1670621e-05 -0.00012339253 4.237292e-05 0.00017603148 -392.96651 0 205500 -392.96651 -392.96651 -8.4029391e-09 -8.238281e-10 -1.1046609e-09 -2.3280328e-08 -392.96651 0 205541 -392.96651 -392.96651 9.8191639e-09 4.6337361e-08 1.0808168e-08 -2.7688037e-08 -392.96651 0 Loop time of 0.614979 on 1 procs for 903 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 = -392.965523696 -392.966506173 -392.966506173 Force two-norm initial, final = 0.354787 6.98465e-11 Force max component initial, final = 0.293342 5.5746e-11 Final line search alpha, max atom move = 1 5.5746e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50593 | 0.50593 | 0.50593 | 0.0 | 82.27 Neigh | 0.02318 | 0.02318 | 0.02318 | 0.0 | 3.77 Comm | 0.02075 | 0.02075 | 0.02075 | 0.0 | 3.37 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.13 Other | | 0.06415 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205541 -393.00291 -393.00291 -84.586615 142.78174 -139.69567 -256.84592 -393.00291 0 205600 -393.00397 -393.00397 1.6525864 -7.5496689 11.170556 1.3368723 -393.00397 0 205700 -393.004 -393.004 -0.3079623 -1.282597 0.91670288 -0.55799279 -393.004 0 205800 -393.004 -393.004 0.22839467 0.017417368 0.57260916 0.095157476 -393.004 0 205900 -393.004 -393.004 -0.16896533 -0.0044067013 -0.37537166 -0.12711764 -393.004 0 206000 -393.004 -393.004 -3.8827984e-05 -0.00019677429 -0.0001846282 0.00026491854 -393.004 0 206020 -393.004 -393.004 3.0112987e-06 2.7102575e-05 -7.072065e-05 5.2651971e-05 -393.004 0 Loop time of 0.308665 on 1 procs for 479 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 = -393.002907732 -393.003998657 -393.003998657 Force two-norm initial, final = 0.404024 3.14052e-07 Force max component initial, final = 0.309046 8.50935e-08 Final line search alpha, max atom move = 1 8.50935e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25196 | 0.25196 | 0.25196 | 0.0 | 81.63 Neigh | 0.014748 | 0.014748 | 0.014748 | 0.0 | 4.78 Comm | 0.010469 | 0.010469 | 0.010469 | 0.0 | 3.39 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.13 Other | | 0.03102 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206020 -393.03816 -393.03816 -83.953989 162.85985 -157.24767 -257.47415 -393.03816 0 206100 -393.03919 -393.03919 13.235942 2.7384469 11.442696 25.526683 -393.03919 0 206200 -393.03922 -393.03922 -3.0089571 -1.2595216 -6.6026604 -1.1646894 -393.03922 0 206300 -393.03922 -393.03922 -0.72185093 -0.11808243 -0.69085272 -1.3566176 -393.03922 0 206400 -393.03922 -393.03922 -1.0183994 -1.4587134 -0.66427286 -0.93221181 -393.03922 0 206500 -393.03922 -393.03922 -0.1212078 -0.15041575 -0.10118821 -0.11201944 -393.03922 0 206600 -393.03922 -393.03922 -0.06113841 -0.027350379 -0.020505876 -0.13555897 -393.03922 0 206700 -393.03922 -393.03922 -0.073840071 -0.065555039 -0.11897893 -0.036986241 -393.03922 0 206800 -393.03922 -393.03922 0.00055505871 0.00092591369 0.0015440175 -0.00080475502 -393.03922 0 206854 -393.03922 -393.03922 -0.00012397961 -0.00048837342 0.0010764356 -0.00096000099 -393.03922 0 Loop time of 0.701109 on 1 procs for 834 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 = -393.038157076 -393.0392162 -393.0392162 Force two-norm initial, final = 0.423499 1.83969e-06 Force max component initial, final = 0.309758 1.29507e-06 Final line search alpha, max atom move = 1 1.29507e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56451 | 0.56451 | 0.56451 | 0.0 | 80.52 Neigh | 0.035909 | 0.035909 | 0.035909 | 0.0 | 5.12 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 2.86 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.11 Other | | 0.07968 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206854 -393.06651 -393.06651 -67.163997 174.53978 -155.84637 -220.18541 -393.06651 0 206900 -393.06722 -393.06722 -2.5840434 0.93539803 -3.7618139 -4.9257143 -393.06722 0 207000 -393.06726 -393.06726 -1.2861294 1.6497736 -4.4097188 -1.0984431 -393.06726 0 207100 -393.06726 -393.06726 -0.023587799 -2.3688799 1.733959 0.56415756 -393.06726 0 207200 -393.06726 -393.06726 -0.0058151187 -0.84976842 -0.50908969 1.3414128 -393.06726 0 207300 -393.06726 -393.06726 -0.20051697 -0.37185371 -0.20356284 -0.026134351 -393.06726 0 207400 -393.06726 -393.06726 0.034860837 0.2383628 -0.0064979933 -0.1272823 -393.06726 0 207500 -393.06726 -393.06726 0.16161207 0.094826953 0.10965804 0.2803512 -393.06726 0 207600 -393.06726 -393.06726 0.013728978 -0.00061221251 0.027079694 0.014719453 -393.06726 0 207700 -393.06726 -393.06726 0.00010968951 7.8888728e-05 0.00013457622 0.0001156036 -393.06726 0 207800 -393.06726 -393.06726 5.87823e-10 5.1059983e-08 -6.7325231e-08 1.8028717e-08 -393.06726 0 207852 -393.06726 -393.06726 -5.0560038e-10 8.2589423e-09 -1.572401e-10 -9.6185034e-09 -393.06726 0 Loop time of 0.693149 on 1 procs for 998 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 = -393.06651225 -393.067264471 -393.067264471 Force two-norm initial, final = 0.39438 2.61754e-11 Force max component initial, final = 0.264861 1.15714e-11 Final line search alpha, max atom move = 1 1.15714e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58208 | 0.58208 | 0.58208 | 0.0 | 83.98 Neigh | 0.019005 | 0.019005 | 0.019005 | 0.0 | 2.74 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 3.16 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.12 Other | | 0.06914 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207852 -393.0824 -393.0824 -31.176018 181.06649 -142.84479 -131.74976 -393.0824 0 207900 -393.08268 -393.08268 1.1220131 2.423429 -2.6353977 3.5780079 -393.08268 0 208000 -393.08269 -393.08269 -0.49409713 -0.89859185 -1.9366632 1.3529637 -393.08269 0 208100 -393.08269 -393.08269 -0.91372995 -1.6919698 0.19026644 -1.2394865 -393.08269 0 208200 -393.08269 -393.08269 0.023005974 -0.25251157 0.45359197 -0.13206248 -393.08269 0 208300 -393.08269 -393.08269 -0.021751037 0.085707901 -0.025560197 -0.12540082 -393.08269 0 208400 -393.08269 -393.08269 0.071831636 0.054426591 0.077561824 0.083506493 -393.08269 0 208437 -393.08269 -393.08269 -0.0023521141 -0.0040508947 -0.0031877376 0.00018229011 -393.08269 0 Loop time of 0.447952 on 1 procs for 585 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.08239532 -393.082688194 -393.082688194 Force two-norm initial, final = 0.322634 1.43752e-05 Force max component initial, final = 0.217781 4.87055e-06 Final line search alpha, max atom move = 1 4.87055e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36341 | 0.36341 | 0.36341 | 0.0 | 81.13 Neigh | 0.011234 | 0.011234 | 0.011234 | 0.0 | 2.51 Comm | 0.012818 | 0.012818 | 0.012818 | 0.0 | 2.86 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.11 Other | | 0.05987 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208437 -393.08143 -393.08143 4.2790287 150.53014 -124.7324 -12.960655 -393.08143 0 208500 -393.08148 -393.08148 1.4322813 1.1021156 1.3459264 1.8488019 -393.08148 0 208600 -393.08148 -393.08148 -0.15672607 -0.15500969 0.21023386 -0.52540238 -393.08148 0 208700 -393.08148 -393.08148 -0.043177772 -0.17146613 -0.045872762 0.087805579 -393.08148 0 208800 -393.08148 -393.08148 -0.06674841 -0.048575295 -0.063600755 -0.088069181 -393.08148 0 208900 -393.08148 -393.08148 7.5224262e-05 -0.0023868285 -0.00011840577 0.002730907 -393.08148 0 209000 -393.08148 -393.08148 0.00013479442 0.00018080564 4.8942573e-05 0.00017463504 -393.08148 0 209100 -393.08148 -393.08148 1.670889e-07 4.9670884e-07 1.9374069e-06 -1.932849e-06 -393.08148 0 209170 -393.08148 -393.08148 -9.6692724e-08 -3.6717326e-08 -1.5730924e-07 -9.6051609e-08 -393.08148 0 Loop time of 0.949291 on 1 procs for 733 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 = -393.081428423 -393.081484345 -393.081484345 Force two-norm initial, final = 0.236088 2.31572e-10 Force max component initial, final = 0.181043 1.89234e-10 Final line search alpha, max atom move = 1 1.89234e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86239 | 0.86239 | 0.86239 | 0.0 | 90.85 Neigh | 0.0027471 | 0.0027471 | 0.0027471 | 0.0 | 0.29 Comm | 0.027975 | 0.027975 | 0.027975 | 0.0 | 2.95 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.07 Other | | 0.05536 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209170 -393.06098 -393.06098 56.058879 126.73711 -96.37724 137.81677 -393.06098 0 209200 -393.06134 -393.06134 8.9845438 14.862911 5.032283 7.0584375 -393.06134 0 209300 -393.06136 -393.06136 0.38586124 0.54255225 0.014734096 0.60029739 -393.06136 0 209400 -393.06136 -393.06136 0.40143487 0.13897601 0.77046383 0.29486478 -393.06136 0 209500 -393.06136 -393.06136 0.4592077 0.03919381 0.53694055 0.80148872 -393.06136 0 209600 -393.06136 -393.06136 -0.017238732 0.022750487 -0.043560822 -0.03090586 -393.06136 0 209700 -393.06136 -393.06136 -0.029500239 -0.016301647 -0.047810001 -0.024389069 -393.06136 0 209800 -393.06136 -393.06136 -0.0017222288 -0.0010031309 0.00041396038 -0.004577516 -393.06136 0 209900 -393.06136 -393.06136 -0.0014575239 -0.0010630378 1.6418812e-05 -0.0033259528 -393.06136 0 210000 -393.06136 -393.06136 -4.6460274e-08 -4.8309108e-07 5.1287936e-07 -1.6916911e-07 -393.06136 0 210057 -393.06136 -393.06136 -1.7667457e-10 1.3546557e-08 -3.6847719e-09 -1.0391808e-08 -393.06136 0 Loop time of 0.669117 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.06098206 -393.061359473 -393.061359473 Force two-norm initial, final = 0.260595 2.36501e-11 Force max component initial, final = 0.165753 1.62919e-11 Final line search alpha, max atom move = 1 1.62919e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55724 | 0.55724 | 0.55724 | 0.0 | 83.28 Neigh | 0.013912 | 0.013912 | 0.013912 | 0.0 | 2.08 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 3.35 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.14 Other | | 0.07442 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210057 -393.02088 -393.02088 104.20177 81.837235 -69.664083 300.43216 -393.02088 0 210100 -393.0222 -393.0222 0.070174927 1.7265778 6.5270505 -8.0431034 -393.0222 0 210200 -393.02226 -393.02226 0.66358249 1.2664451 2.7675662 -2.0432638 -393.02226 0 210300 -393.02226 -393.02226 0.29692584 -1.4827749 0.57957128 1.7939811 -393.02226 0 210400 -393.02226 -393.02226 0.0051478295 0.0067065647 0.011678978 -0.002942054 -393.02226 0 210500 -393.02226 -393.02226 0.00069824445 -0.00063146978 0.0038154437 -0.0010892406 -393.02226 0 210600 -393.02226 -393.02226 1.3521157e-05 6.2329743e-06 1.3046677e-05 2.1283818e-05 -393.02226 0 210652 -393.02226 -393.02226 2.5303402e-05 1.9382923e-05 2.4624255e-05 3.1903027e-05 -393.02226 0 Loop time of 0.508891 on 1 procs for 595 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.020880619 -393.022261899 -393.022261899 Force two-norm initial, final = 0.401605 5.3921e-08 Force max component initial, final = 0.361363 3.83689e-08 Final line search alpha, max atom move = 1 3.83689e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42206 | 0.42206 | 0.42206 | 0.0 | 82.94 Neigh | 0.019691 | 0.019691 | 0.019691 | 0.0 | 3.87 Comm | 0.01602 | 0.01602 | 0.01602 | 0.0 | 3.15 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.12 Other | | 0.05038 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210652 -392.96374 -392.96374 143.95837 24.062614 -46.974232 454.78673 -392.96374 0 210700 -392.96646 -392.96646 -14.083112 -3.7304757 -1.4174139 -37.101446 -392.96646 0 210800 -392.96656 -392.96656 -0.25787861 -0.72841169 -1.7916806 1.7464565 -392.96656 0 210900 -392.96657 -392.96657 -0.4491752 -1.1843678 0.1723857 -0.33554345 -392.96657 0 211000 -392.96657 -392.96657 -0.35600716 -0.037491033 -0.66714621 -0.36338423 -392.96657 0 211065 -392.96657 -392.96657 0.00087958296 -0.005448229 0.003498993 0.0045879849 -392.96657 0 Loop time of 0.41939 on 1 procs for 413 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 = -392.963738425 -392.966566306 -392.966566306 Force two-norm initial, final = 0.575975 2.48115e-05 Force max component initial, final = 0.547109 6.55652e-06 Final line search alpha, max atom move = 1 6.55652e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34215 | 0.34215 | 0.34215 | 0.0 | 81.58 Neigh | 0.022782 | 0.022782 | 0.022782 | 0.0 | 5.43 Comm | 0.010774 | 0.010774 | 0.010774 | 0.0 | 2.57 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.09 Other | | 0.04321 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211065 -392.89506 -392.89506 186.95516 -6.4432341 -17.183251 584.49196 -392.89506 0 211100 -392.89917 -392.89917 20.710244 36.724048 3.984148 21.422537 -392.89917 0 211200 -392.8994 -392.8994 0.20047059 -0.32818252 0.77507225 0.15452203 -392.8994 0 211300 -392.8994 -392.8994 0.32136375 0.31106708 0.32556887 0.32745531 -392.8994 0 211400 -392.8994 -392.8994 0.0018931502 0.0033455702 0.0016565281 0.00067735218 -392.8994 0 211500 -392.8994 -392.8994 1.71286e-07 7.8021399e-05 -8.6984417e-05 9.4768756e-06 -392.8994 0 211600 -392.8994 -392.8994 4.4340337e-09 6.6850593e-08 -1.005109e-07 4.6962409e-08 -392.8994 0 211609 -392.8994 -392.8994 -8.4258323e-08 1.1021459e-08 -2.0770591e-07 -5.6090518e-08 -392.8994 0 Loop time of 0.415929 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 = -392.895063143 -392.899402807 -392.899402807 Force two-norm initial, final = 0.733782 3.56318e-10 Force max component initial, final = 0.703302 2.50004e-10 Final line search alpha, max atom move = 1 2.50004e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33846 | 0.33846 | 0.33846 | 0.0 | 81.37 Neigh | 0.01781 | 0.01781 | 0.01781 | 0.0 | 4.28 Comm | 0.01416 | 0.01416 | 0.01416 | 0.0 | 3.40 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.14 Other | | 0.0448 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211609 -392.8219 -392.8219 221.20952 -15.790749 13.099489 666.31982 -392.8219 0 211700 -392.82725 -392.82725 0.60925964 12.985525 -1.8647478 -9.2929979 -392.82725 0 211800 -392.82728 -392.82728 5.9901617 3.5758996 7.2171735 7.1774118 -392.82728 0 211900 -392.82728 -392.82728 3.0260196 3.1104949 2.9709996 2.9965641 -392.82728 0 212000 -392.82728 -392.82728 0.11462888 -0.65330595 0.87418878 0.1230038 -392.82728 0 212100 -392.82728 -392.82728 0.21717849 0.27349441 0.37269567 0.0053453842 -392.82728 0 212200 -392.82728 -392.82728 0.02491732 -0.11602898 -0.084057745 0.27483869 -392.82728 0 212300 -392.82728 -392.82728 -0.088913121 0.022543918 -0.049819181 -0.2394641 -392.82728 0 212400 -392.82728 -392.82728 -0.0062905989 -0.0031811691 -0.0072309727 -0.0084596549 -392.82728 0 212500 -392.82728 -392.82728 -0.008777003 -0.0077932759 -0.011884743 -0.0066529898 -392.82728 0 212502 -392.82728 -392.82728 -0.00059733511 -0.0024550279 0.0028364618 -0.0021734392 -392.82728 0 Loop time of 0.638539 on 1 procs for 893 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.821896334 -392.827280011 -392.827280011 Force two-norm initial, final = 0.835013 6.43159e-06 Force max component initial, final = 0.802004 3.41522e-06 Final line search alpha, max atom move = 1 3.41522e-06 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5189 | 0.5189 | 0.5189 | 0.0 | 81.26 Neigh | 0.029096 | 0.029096 | 0.029096 | 0.0 | 4.56 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 3.42 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.13 Other | | 0.06768 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212502 -392.75043 -392.75043 234.59456 -21.044568 32.934318 691.89394 -392.75043 0 212600 -392.75598 -392.75598 -1.0620446 -14.886019 -29.593252 41.293137 -392.75598 0 212700 -392.75605 -392.75605 -0.84315676 -1.0081427 -0.12607678 -1.3952508 -392.75605 0 212800 -392.75606 -392.75606 0.50171367 1.754319 0.63199895 -0.88117699 -392.75606 0 212900 -392.75606 -392.75606 0.02282209 0.074864887 0.029400934 -0.035799552 -392.75606 0 213000 -392.75606 -392.75606 -0.0068222886 -0.009516628 0.0046899381 -0.015640176 -392.75606 0 213100 -392.75606 -392.75606 -4.0898151e-05 -4.5544261e-05 0.00019998548 -0.00027713568 -392.75606 0 213200 -392.75606 -392.75606 -2.9527882e-06 -2.7033265e-06 2.5602897e-06 -8.715328e-06 -392.75606 0 213257 -392.75606 -392.75606 1.5460445e-07 2.5022705e-06 -2.382281e-06 3.4382379e-07 -392.75606 0 Loop time of 0.597656 on 1 procs for 755 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 = -392.750425516 -392.756055422 -392.756055422 Force two-norm initial, final = 0.86701 4.20315e-09 Force max component initial, final = 0.83309 3.01469e-09 Final line search alpha, max atom move = 1 3.01469e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46745 | 0.46745 | 0.46745 | 0.0 | 78.21 Neigh | 0.061902 | 0.061902 | 0.061902 | 0.0 | 10.36 Comm | 0.017628 | 0.017628 | 0.017628 | 0.0 | 2.95 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.10 Other | | 0.04992 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213257 -392.68444 -392.68444 223.5951 -33.538196 37.67223 666.65128 -392.68444 0 213300 -392.68932 -392.68932 -23.786933 13.24785 -84.800819 0.19217023 -392.68932 0 213400 -392.68956 -392.68956 0.45187832 5.7985472 -4.8295432 0.38663091 -392.68956 0 213500 -392.68956 -392.68956 0.078653892 -0.2829589 0.23785457 0.28106601 -392.68956 0 213600 -392.68956 -392.68956 -0.0086762284 0.079537412 -0.091100752 -0.014465346 -392.68956 0 213700 -392.68956 -392.68956 -0.015593675 -0.025241433 0.0012297961 -0.022769388 -392.68956 0 213800 -392.68956 -392.68956 -0.00032401729 -0.00042013535 0.00047506904 -0.0010269856 -392.68956 0 213900 -392.68956 -392.68956 -8.9706198e-05 0.00021960594 -0.00047860134 -1.0123199e-05 -392.68956 0 214000 -392.68956 -392.68956 7.1840921e-07 4.4130139e-05 -8.4338559e-05 4.2363648e-05 -392.68956 0 214100 -392.68956 -392.68956 7.9812201e-09 -8.9103014e-09 5.795423e-08 -2.5100268e-08 -392.68956 0 214102 -392.68956 -392.68956 -9.1667158e-09 -8.1403826e-09 -1.1349425e-08 -8.0103394e-09 -392.68956 0 Loop time of 0.64101 on 1 procs for 845 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 = -392.684437747 -392.689559788 -392.689559788 Force two-norm initial, final = 0.835814 2.32395e-11 Force max component initial, final = 0.803014 1.36756e-11 Final line search alpha, max atom move = 1 1.36756e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53651 | 0.53651 | 0.53651 | 0.0 | 83.70 Neigh | 0.018576 | 0.018576 | 0.018576 | 0.0 | 2.90 Comm | 0.018398 | 0.018398 | 0.018398 | 0.0 | 2.87 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.12 Other | | 0.06661 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214102 -392.62541 -392.62541 191.74611 -55.553865 27.981587 602.8106 -392.62541 0 214200 -392.6295 -392.6295 0.79292641 9.9771959 5.6601449 -13.258562 -392.6295 0 214300 -392.62953 -392.62953 -7.2028726 -8.1090274 -5.4346431 -8.0649474 -392.62953 0 214400 -392.62953 -392.62953 0.039768854 0.092356646 0.37668227 -0.34973235 -392.62953 0 214500 -392.62953 -392.62953 0.01911011 -0.15452305 0.22630196 -0.01444858 -392.62953 0 214600 -392.62953 -392.62953 0.016326769 -0.018944607 0.13530006 -0.067375143 -392.62953 0 214700 -392.62953 -392.62953 -0.13093457 -0.10482837 -0.17251154 -0.11546378 -392.62953 0 214800 -392.62953 -392.62953 0.040777091 0.07213177 -0.013205685 0.063405187 -392.62953 0 214900 -392.62953 -392.62953 2.202825e-05 4.057882e-05 4.1693187e-05 -1.6187256e-05 -392.62953 0 215000 -392.62953 -392.62953 -9.5305237e-08 -1.3971857e-07 -5.2880432e-08 -9.3316711e-08 -392.62953 0 215020 -392.62953 -392.62953 -3.7991732e-08 -4.9714091e-08 -4.197456e-08 -2.2286544e-08 -392.62953 0 Loop time of 0.629942 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.625413565 -392.629528294 -392.629528294 Force two-norm initial, final = 0.757301 9.26813e-11 Force max component initial, final = 0.726394 5.99354e-11 Final line search alpha, max atom move = 1 5.99354e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50841 | 0.50841 | 0.50841 | 0.0 | 80.71 Neigh | 0.033679 | 0.033679 | 0.033679 | 0.0 | 5.35 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 3.44 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.14 Other | | 0.06514 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215020 -392.57287 -392.57287 140.47885 -95.746803 15.024107 502.15926 -392.57287 0 215100 -392.57571 -392.57571 2.5092057 2.3707574 2.933693 2.2231665 -392.57571 0 215200 -392.57574 -392.57574 -2.0172349 -3.2252065 -0.18486056 -2.6416375 -392.57574 0 215300 -392.57574 -392.57574 -0.15343351 0.73049764 -0.33546724 -0.85533093 -392.57574 0 215400 -392.57574 -392.57574 -0.042848716 0.2472225 -0.18493323 -0.19083542 -392.57574 0 215500 -392.57574 -392.57574 -0.00073460767 -0.0011638747 9.9533381e-05 -0.0011394817 -392.57574 0 215600 -392.57574 -392.57574 -1.2260189e-06 -3.6919713e-06 -1.8344092e-06 1.8483237e-06 -392.57574 0 215700 -392.57574 -392.57574 1.848154e-08 3.1213348e-07 -8.8523783e-07 6.2854897e-07 -392.57574 0 215726 -392.57574 -392.57574 -5.6901378e-09 -3.013167e-09 -1.3030267e-08 -1.026979e-09 -392.57574 0 Loop time of 0.464763 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.572874383 -392.57573737 -392.57573737 Force two-norm initial, final = 0.639225 4.26277e-11 Force max component initial, final = 0.605308 1.57101e-11 Final line search alpha, max atom move = 1 1.57101e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38042 | 0.38042 | 0.38042 | 0.0 | 81.85 Neigh | 0.019612 | 0.019612 | 0.019612 | 0.0 | 4.22 Comm | 0.015851 | 0.015851 | 0.015851 | 0.0 | 3.41 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.13 Other | | 0.04813 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215726 -392.52614 -392.52614 114.32526 -83.306961 12.067865 414.21488 -392.52614 0 215800 -392.52812 -392.52812 -13.477554 -8.9913992 -20.773725 -10.667537 -392.52812 0 215900 -392.52815 -392.52815 0.45941885 -0.84405454 1.1826728 1.0396383 -392.52815 0 216000 -392.52815 -392.52815 1.5810325e-05 -0.0091810345 0.012207882 -0.0029794167 -392.52815 0 216100 -392.52815 -392.52815 -1.9582987e-05 -0.00026794851 0.00019520969 1.3989857e-05 -392.52815 0 216200 -392.52815 -392.52815 -2.6368431e-08 1.157355e-08 -4.8029626e-08 -4.2649217e-08 -392.52815 0 216206 -392.52815 -392.52815 -2.2777021e-08 -3.1248031e-07 1.3859345e-07 1.055558e-07 -392.52815 0 Loop time of 0.325197 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.526143542 -392.528146231 -392.528146231 Force two-norm initial, final = 0.52913 9.76253e-10 Force max component initial, final = 0.499422 3.76885e-10 Final line search alpha, max atom move = 1 3.76885e-10 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26318 | 0.26318 | 0.26318 | 0.0 | 80.93 Neigh | 0.016558 | 0.016558 | 0.016558 | 0.0 | 5.09 Comm | 0.011185 | 0.011185 | 0.011185 | 0.0 | 3.44 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.04 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.14 Other | | 0.03371 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216206 -392.48708 -392.48708 104.60452 -37.558375 8.9856352 342.38629 -392.48708 0 216300 -392.48846 -392.48846 1.4392691 0.75269127 4.5446595 -0.97954336 -392.48846 0 216400 -392.48847 -392.48847 -0.53023099 -1.728888 -1.8702296 2.0084246 -392.48847 0 216500 -392.48847 -392.48847 -0.0062185936 1.1117393 0.074570284 -1.2049653 -392.48847 0 216600 -392.48847 -392.48847 0.002305215 0.017836515 -0.046883878 0.035963007 -392.48847 0 216700 -392.48847 -392.48847 -0.032068928 -0.053990171 -0.011131157 -0.031085456 -392.48847 0 216800 -392.48847 -392.48847 0.0090889807 0.020819553 -0.0036719578 0.010119347 -392.48847 0 216900 -392.48847 -392.48847 -0.011648132 -0.02775661 -0.0064215747 -0.00076621064 -392.48847 0 217000 -392.48847 -392.48847 -0.00012748647 -0.00028023283 -1.4010557e-05 -8.8216012e-05 -392.48847 0 217100 -392.48847 -392.48847 -4.1955704e-06 -2.6691622e-06 -3.5793575e-06 -6.3381915e-06 -392.48847 0 217200 -392.48847 -392.48847 -6.6720691e-08 -7.6065301e-08 -5.5889464e-08 -6.8207309e-08 -392.48847 0 Loop time of 0.643502 on 1 procs for 994 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.487076005 -392.488474795 -392.488474795 Force two-norm initial, final = 0.432048 1.40861e-10 Force max component initial, final = 0.412903 9.17547e-11 Final line search alpha, max atom move = 1 9.17547e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53018 | 0.53018 | 0.53018 | 0.0 | 82.39 Neigh | 0.023842 | 0.023842 | 0.023842 | 0.0 | 3.70 Comm | 0.021636 | 0.021636 | 0.021636 | 0.0 | 3.36 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.13 Other | | 0.06684 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217200 -392.4575 -392.4575 90.053819 -3.1282997 6.2276499 267.06211 -392.4575 0 217300 -392.45836 -392.45836 0.64995462 0.29974194 1.2691092 0.38101272 -392.45836 0 217400 -392.45836 -392.45836 0.93827926 0.71897583 1.8462623 0.24959965 -392.45836 0 217500 -392.45836 -392.45836 1.4047011 2.6074679 1.2291934 0.37744204 -392.45836 0 217600 -392.45836 -392.45836 -0.83623543 -1.204194 -0.69342535 -0.61108692 -392.45836 0 217700 -392.45836 -392.45836 -0.0095347137 -0.01416843 -0.0050069857 -0.0094287258 -392.45836 0 217800 -392.45836 -392.45836 -7.0965748e-06 1.4812122e-05 1.0389492e-05 -4.6491339e-05 -392.45836 0 217839 -392.45836 -392.45836 1.6473294e-05 1.7401709e-05 1.799036e-05 1.4027813e-05 -392.45836 0 Loop time of 0.428326 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.457498236 -392.458362316 -392.458362316 Force two-norm initial, final = 0.33506 3.93146e-08 Force max component initial, final = 0.322128 2.17036e-08 Final line search alpha, max atom move = 1 2.17036e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35244 | 0.35244 | 0.35244 | 0.0 | 82.28 Neigh | 0.015458 | 0.015458 | 0.015458 | 0.0 | 3.61 Comm | 0.01447 | 0.01447 | 0.01447 | 0.0 | 3.38 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.14 Other | | 0.04523 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217839 -392.43806 -392.43806 65.452473 7.9038977 3.9540035 184.49952 -392.43806 0 217900 -392.43847 -392.43847 -2.0160571 1.865499 -4.1993082 -3.714362 -392.43847 0 218000 -392.43848 -392.43848 1.5220657 1.6895497 0.86415126 2.0124962 -392.43848 0 218100 -392.43848 -392.43848 0.21430768 0.30087669 -0.30886477 0.65091112 -392.43848 0 218200 -392.43848 -392.43848 0.043943716 0.10753421 0.14848192 -0.12418498 -392.43848 0 218300 -392.43848 -392.43848 0.00010889548 0.00019707694 -3.5614462e-05 0.00016522396 -392.43848 0 218307 -392.43848 -392.43848 -0.0023850417 -0.001853052 0.00028152911 -0.0055836023 -392.43848 0 Loop time of 0.312491 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.438062561 -392.438477183 -392.438477183 Force two-norm initial, final = 0.231423 7.12126e-06 Force max component initial, final = 0.22258 6.73603e-06 Final line search alpha, max atom move = 1 6.73603e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25577 | 0.25577 | 0.25577 | 0.0 | 81.85 Neigh | 0.013234 | 0.013234 | 0.013234 | 0.0 | 4.23 Comm | 0.010521 | 0.010521 | 0.010521 | 0.0 | 3.37 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.14 Other | | 0.03246 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218307 -392.42849 -392.42849 32.375432 -0.31395417 1.102636 96.337614 -392.42849 0 218400 -392.4286 -392.4286 0.35751444 0.19168906 0.45392804 0.42692621 -392.4286 0 218500 -392.4286 -392.4286 0.72809642 1.4630726 -0.098802343 0.82001902 -392.4286 0 218600 -392.4286 -392.4286 0.67639081 0.11851337 0.78159976 1.1290593 -392.4286 0 218700 -392.4286 -392.4286 0.018115979 -0.0022510351 0.028358128 0.028240844 -392.4286 0 218800 -392.4286 -392.4286 0.0004232307 0.0018667168 0.0017811354 -0.0023781601 -392.4286 0 218900 -392.4286 -392.4286 6.6353839e-07 8.7174728e-07 -3.6958658e-06 4.8147337e-06 -392.4286 0 219000 -392.4286 -392.4286 8.7397599e-09 4.2809144e-08 5.164788e-08 -6.8237744e-08 -392.4286 0 219078 -392.4286 -392.4286 1.1054923e-09 1.9725306e-09 -6.7564751e-10 2.0195938e-09 -392.4286 0 Loop time of 0.482485 on 1 procs for 771 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.428486006 -392.428598983 -392.428598983 Force two-norm initial, final = 0.120526 6.1332e-12 Force max component initial, final = 0.116236 2.43673e-12 Final line search alpha, max atom move = 1 2.43673e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4087 | 0.4087 | 0.4087 | 0.0 | 84.71 Neigh | 0.0054817 | 0.0054817 | 0.0054817 | 0.0 | 1.14 Comm | 0.015922 | 0.015922 | 0.015922 | 0.0 | 3.30 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.14 Other | | 0.05159 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13117 Ave neighs/atom = 113.078 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219078 -392.42824 -392.42824 3.5966279 2.202913 -2.668849 11.25582 -392.42824 0 219100 -392.42824 -392.42824 0.68616094 0.90324287 0.71358728 0.44165266 -392.42824 0 219200 -392.42824 -392.42824 0.076940591 0.18012376 0.11072336 -0.060025341 -392.42824 0 219300 -392.42824 -392.42824 0.11217878 -0.00075153156 0.22861767 0.1086702 -392.42824 0 219400 -392.42824 -392.42824 0.037897248 0.066752996 0.049662435 -0.0027236888 -392.42824 0 219500 -392.42824 -392.42824 -0.00086384005 -0.0020762597 -0.0011491472 0.00063388679 -392.42824 0 219587 -392.42824 -392.42824 2.4249644e-05 3.3272553e-05 4.0016685e-05 -5.403068e-07 -392.42824 0 Loop time of 0.322498 on 1 procs for 509 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 = -392.428237426 -392.428243582 -392.428243582 Force two-norm initial, final = 0.0161212 9.73305e-08 Force max component initial, final = 0.0135816 4.82858e-08 Final line search alpha, max atom move = 1 4.82858e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27359 | 0.27359 | 0.27359 | 0.0 | 84.83 Neigh | 0.0029759 | 0.0029759 | 0.0029759 | 0.0 | 0.92 Comm | 0.010545 | 0.010545 | 0.010545 | 0.0 | 3.27 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.15 Other | | 0.03483 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13110 Ave neighs/atom = 113.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219587 -392.43735 -392.43735 -25.139932 5.392211 -6.6115065 -74.2005 -392.43735 0 219600 -392.43743 -392.43743 -9.5941967 -11.806045 -15.419794 -1.5567512 -392.43743 0 219700 -392.43744 -392.43744 -0.84475928 -0.39948957 -0.66005231 -1.474736 -392.43744 0 219800 -392.43744 -392.43744 0.20417919 0.68465822 0.16373846 -0.2358591 -392.43744 0 219900 -392.43744 -392.43744 0.19278592 -0.08064735 -0.13295687 0.79196199 -392.43744 0 220000 -392.43744 -392.43744 0.0061818588 0.09153557 0.0076594594 -0.080649453 -392.43744 0 220100 -392.43744 -392.43744 0.0013044739 -0.0021378844 -0.0075923429 0.013643649 -392.43744 0 220200 -392.43744 -392.43744 0.00077603836 -0.0077204008 0.0049580739 0.005090442 -392.43744 0 220300 -392.43744 -392.43744 -0.00045643339 -0.00064844594 -0.00025437919 -0.00046647502 -392.43744 0 220400 -392.43744 -392.43744 9.4206488e-09 -1.4740206e-08 2.6980199e-08 1.6021953e-08 -392.43744 0 220474 -392.43744 -392.43744 3.5171886e-09 -7.293561e-09 2.1466866e-08 -3.621739e-09 -392.43744 0 Loop time of 0.569042 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.437352419 -392.43744151 -392.43744151 Force two-norm initial, final = 0.0946986 2.90903e-11 Force max component initial, final = 0.0895329 2.59015e-11 Final line search alpha, max atom move = 1 2.59015e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48033 | 0.48033 | 0.48033 | 0.0 | 84.41 Neigh | 0.0075009 | 0.0075009 | 0.0075009 | 0.0 | 1.32 Comm | 0.018662 | 0.018662 | 0.018662 | 0.0 | 3.28 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.14 Other | | 0.0616 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13106 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13106 Ave neighs/atom = 112.983 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220474 -392.45638 -392.45638 -59.199066 -3.8384075 -9.8957199 -163.86307 -392.45638 0 220500 -392.45673 -392.45673 0.17844714 2.1382961 -9.5668523 7.9638977 -392.45673 0 220600 -392.45676 -392.45676 -0.33134242 -0.59372096 -0.53456057 0.13425425 -392.45676 0 220700 -392.45676 -392.45676 -0.0069209968 -0.0039616548 -0.013229647 -0.003571689 -392.45676 0 220800 -392.45676 -392.45676 -0.0044353611 -0.01771198 0.0046695707 -0.00026367443 -392.45676 0 220900 -392.45676 -392.45676 -6.163383e-05 -5.8237488e-05 -5.0480382e-05 -7.6183619e-05 -392.45676 0 221000 -392.45676 -392.45676 -5.4274516e-08 -7.9957398e-08 -5.8849069e-08 -2.4017082e-08 -392.45676 0 221002 -392.45676 -392.45676 -2.4660767e-10 1.1675578e-09 2.1412078e-09 -4.0485885e-09 -392.45676 0 Loop time of 0.328805 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.456380705 -392.456755823 -392.456755823 Force two-norm initial, final = 0.206545 1.36118e-11 Force max component initial, final = 0.197712 4.8849e-12 Final line search alpha, max atom move = 1 4.8849e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27273 | 0.27273 | 0.27273 | 0.0 | 82.94 Neigh | 0.0099084 | 0.0099084 | 0.0099084 | 0.0 | 3.01 Comm | 0.011229 | 0.011229 | 0.011229 | 0.0 | 3.42 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.13 Other | | 0.03439 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13106 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13106 Ave neighs/atom = 112.983 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221002 -392.48571 -392.48571 -85.624114 3.9207959 -12.613267 -248.17987 -392.48571 0 221100 -392.48653 -392.48653 -12.756601 -20.337581 -18.4389 0.5066784 -392.48653 0 221200 -392.48653 -392.48653 0.021211571 0.15412385 0.47250459 -0.56299373 -392.48653 0 221300 -392.48653 -392.48653 -0.038993884 -0.25166406 0.29293824 -0.15825583 -392.48653 0 221400 -392.48653 -392.48653 -5.028254e-06 -8.5507613e-05 0.00010523208 -3.4809226e-05 -392.48653 0 221411 -392.48653 -392.48653 4.9381868e-05 1.1764257e-05 2.1355697e-05 0.00011502565 -392.48653 0 Loop time of 0.276819 on 1 procs for 409 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.485709977 -392.486534775 -392.486534775 Force two-norm initial, final = 0.311891 2.16281e-07 Force max component initial, final = 0.29941 1.38772e-07 Final line search alpha, max atom move = 1 1.38772e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2205 | 0.2205 | 0.2205 | 0.0 | 79.65 Neigh | 0.017273 | 0.017273 | 0.017273 | 0.0 | 6.24 Comm | 0.009738 | 0.009738 | 0.009738 | 0.0 | 3.52 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.15 Other | | 0.02882 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13122 ave 13122 max 13122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13122 Ave neighs/atom = 113.121 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221411 -392.5249 -392.5249 -101.46874 34.288412 -15.482066 -323.21258 -392.5249 0 221500 -392.52625 -392.52625 4.7028858 7.7898496 1.1990992 5.1197085 -392.52625 0 221600 -392.52627 -392.52627 -0.42840148 1.4443088 -1.352312 -1.3772013 -392.52627 0 221700 -392.52627 -392.52627 -0.25641166 -0.16602059 -1.4714241 0.8682097 -392.52627 0 221800 -392.52627 -392.52627 0.024033069 0.068118239 0.055813453 -0.051832486 -392.52627 0 221900 -392.52627 -392.52627 0.010521814 0.010296564 0.018898508 0.0023703696 -392.52627 0 222000 -392.52627 -392.52627 0.017963297 0.024732087 0.013688655 0.015469148 -392.52627 0 222001 -392.52627 -392.52627 -0.0080139208 -0.013347567 -0.01077296 7.8764459e-05 -392.52627 0 Loop time of 0.394655 on 1 procs for 590 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.524902051 -392.526267241 -392.526267241 Force two-norm initial, final = 0.407638 3.34568e-05 Force max component initial, final = 0.389865 1.60958e-05 Final line search alpha, max atom move = 1 1.60958e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31184 | 0.31184 | 0.31184 | 0.0 | 79.02 Neigh | 0.028389 | 0.028389 | 0.028389 | 0.0 | 7.19 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 3.51 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.13 Other | | 0.03996 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222001 -392.57249 -392.57249 -108.49737 79.030393 -17.050258 -387.47224 -392.57249 0 222100 -392.57442 -392.57442 2.8352246 5.6111204 3.9018277 -1.0072742 -392.57442 0 222200 -392.57443 -392.57443 0.30655995 0.88781021 0.82242331 -0.79055366 -392.57443 0 222300 -392.57443 -392.57443 0.054367397 -0.72281842 0.12507553 0.76084508 -392.57443 0 222400 -392.57443 -392.57443 -0.018656713 -0.048732576 -0.023228665 0.015991102 -392.57443 0 222500 -392.57443 -392.57443 -0.00039894086 -0.0050045602 0.0037709873 3.6750308e-05 -392.57443 0 222600 -392.57443 -392.57443 -0.00070293983 -0.0011487962 -0.00031356678 -0.00064645648 -392.57443 0 222700 -392.57443 -392.57443 -6.7949152e-06 -2.7207049e-05 -1.705863e-05 2.3880933e-05 -392.57443 0 222800 -392.57443 -392.57443 2.8199535e-09 -3.4437404e-08 7.3659695e-08 -3.076243e-08 -392.57443 0 222900 -392.57443 -392.57443 -1.2932741e-09 -1.3003319e-09 -1.8157735e-09 -7.6371679e-10 -392.57443 0 222902 -392.57443 -392.57443 -2.4847177e-09 8.7232158e-11 -7.5392551e-09 -2.13007e-12 -392.57443 0 Loop time of 0.582725 on 1 procs for 901 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.572488301 -392.574429747 -392.574429747 Force two-norm initial, final = 0.494865 9.15479e-12 Force max component initial, final = 0.467282 9.09052e-12 Final line search alpha, max atom move = 1 9.09052e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47659 | 0.47659 | 0.47659 | 0.0 | 81.79 Neigh | 0.023325 | 0.023325 | 0.023325 | 0.0 | 4.00 Comm | 0.019855 | 0.019855 | 0.019855 | 0.0 | 3.41 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.14 Other | | 0.06198 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222902 -392.6266 -392.6266 -122.83879 99.37531 -17.332286 -450.5594 -392.6266 0 223000 -392.62923 -392.62923 0.6545655 -0.84748582 2.6050872 0.20609512 -392.62923 0 223100 -392.62924 -392.62924 -0.25350829 -0.20529673 0.4766738 -1.0319019 -392.62924 0 223200 -392.62924 -392.62924 -0.44699706 -0.037649378 -0.33980411 -0.96353771 -392.62924 0 223300 -392.62924 -392.62924 0.013264615 0.012668294 0.017346929 0.0097786202 -392.62924 0 223400 -392.62924 -392.62924 0.00013928192 0.00081795353 0.00036930063 -0.00076940839 -392.62924 0 223500 -392.62924 -392.62924 2.7123447e-06 2.7729476e-06 2.9662901e-05 -2.4298814e-05 -392.62924 0 223600 -392.62924 -392.62924 2.9423387e-07 4.3635986e-06 -1.9908624e-06 -1.4900346e-06 -392.62924 0 223635 -392.62924 -392.62924 2.727253e-07 1.0142773e-06 6.1489728e-07 -8.1099871e-07 -392.62924 0 Loop time of 0.481963 on 1 procs for 733 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.626596334 -392.629242415 -392.629242415 Force two-norm initial, final = 0.576718 1.74074e-09 Force max component initial, final = 0.543246 1.22242e-09 Final line search alpha, max atom move = 1 1.22242e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38972 | 0.38972 | 0.38972 | 0.0 | 80.86 Neigh | 0.023905 | 0.023905 | 0.023905 | 0.0 | 4.96 Comm | 0.016848 | 0.016848 | 0.016848 | 0.0 | 3.50 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.13 Other | | 0.05073 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223635 -392.68685 -392.68685 -167.89202 57.783906 -25.832996 -535.62697 -392.68685 0 223700 -392.69052 -392.69052 -31.981096 -20.427418 -35.846931 -39.66894 -392.69052 0 223800 -392.69061 -392.69061 2.1926625 2.38798 1.9836716 2.2063361 -392.69061 0 223900 -392.69062 -392.69062 -0.087068119 -0.35635618 0.094345769 0.00080605322 -392.69062 0 224000 -392.69062 -392.69062 -0.0030735689 -0.0013644337 -0.0050354139 -0.0028208591 -392.69062 0 224100 -392.69062 -392.69062 -2.586921e-06 -4.5550884e-06 -9.062092e-06 5.8564173e-06 -392.69062 0 224200 -392.69062 -392.69062 -2.0485906e-06 -8.9578524e-07 -1.1205648e-06 -4.1294218e-06 -392.69062 0 224300 -392.69062 -392.69062 1.9867823e-08 1.3347387e-07 -2.0443821e-08 -5.3426583e-08 -392.69062 0 224343 -392.69062 -392.69062 -4.1082717e-08 -6.592514e-08 -3.1124252e-08 -2.619876e-08 -392.69062 0 Loop time of 0.456107 on 1 procs for 708 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 = -392.686847677 -392.690615121 -392.690615121 Force two-norm initial, final = 0.673533 9.41633e-11 Force max component initial, final = 0.645655 7.94284e-11 Final line search alpha, max atom move = 1 7.94284e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36792 | 0.36792 | 0.36792 | 0.0 | 80.67 Neigh | 0.023776 | 0.023776 | 0.023776 | 0.0 | 5.21 Comm | 0.015927 | 0.015927 | 0.015927 | 0.0 | 3.49 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.13 Other | | 0.04776 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224343 -392.75426 -392.75426 -208.96766 25.298651 -37.143177 -615.05846 -392.75426 0 224400 -392.75898 -392.75898 -15.128379 16.169809 0.68107623 -62.236021 -392.75898 0 224500 -392.75913 -392.75913 0.19118068 -0.027800995 0.33578917 0.26555387 -392.75913 0 224600 -392.75913 -392.75913 0.48856351 0.51349982 0.52811091 0.42407982 -392.75913 0 224700 -392.75913 -392.75913 -0.015659645 -0.8780192 1.1895329 -0.35849264 -392.75913 0 224800 -392.75913 -392.75913 0.27194932 0.46971955 0.10230233 0.24382608 -392.75913 0 224900 -392.75913 -392.75913 -0.014368847 -0.0036752502 -0.01030036 -0.02913093 -392.75913 0 225000 -392.75913 -392.75913 -0.0027868953 -0.0021423802 -0.0051356531 -0.0010826525 -392.75913 0 225100 -392.75913 -392.75913 0.00012305532 0.00016287327 9.7992638e-05 0.00010830004 -392.75913 0 225200 -392.75913 -392.75913 -9.2467502e-07 -6.9739781e-08 -1.7151714e-06 -9.8911384e-07 -392.75913 0 225272 -392.75913 -392.75913 -7.8174921e-10 -6.7520612e-10 2.0017565e-09 -3.6717981e-09 -392.75913 0 Loop time of 0.605192 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.754257207 -392.759131533 -392.759131533 Force two-norm initial, final = 0.768907 9.11802e-12 Force max component initial, final = 0.741158 4.42519e-12 Final line search alpha, max atom move = 1 4.42519e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48736 | 0.48736 | 0.48736 | 0.0 | 80.53 Neigh | 0.032738 | 0.032738 | 0.032738 | 0.0 | 5.41 Comm | 0.021085 | 0.021085 | 0.021085 | 0.0 | 3.48 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.13 Other | | 0.06303 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225272 -392.82806 -392.82806 -228.24946 8.0693922 -34.27157 -658.54621 -392.82806 0 225300 -392.83304 -392.83304 22.945074 27.831236 24.968242 16.035745 -392.83304 0 225400 -392.8335 -392.8335 22.087376 11.820763 22.660689 31.780677 -392.8335 0 225500 -392.83351 -392.83351 -0.55213409 -0.030429554 -0.06269441 -1.5632783 -392.83351 0 225600 -392.83351 -392.83351 -0.68001514 -1.7171674 -0.63951575 0.31663768 -392.83351 0 225700 -392.83351 -392.83351 -0.2452818 -0.11966578 -0.83104777 0.21486815 -392.83351 0 225800 -392.83351 -392.83351 -0.12874604 -0.57521533 -0.045212869 0.23419007 -392.83351 0 225882 -392.83351 -392.83351 -0.0995365 -0.09114196 -0.094112886 -0.11335465 -392.83351 0 Loop time of 0.410939 on 1 procs for 610 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 = -392.828058782 -392.833514914 -392.833514914 Force two-norm initial, final = 0.82159 0.000221744 Force max component initial, final = 0.793249 0.000136562 Final line search alpha, max atom move = 1 0.000136562 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31985 | 0.31985 | 0.31985 | 0.0 | 77.83 Neigh | 0.033549 | 0.033549 | 0.033549 | 0.0 | 8.16 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 3.65 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.13 Other | | 0.04189 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 100 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225882 -392.90469 -392.90469 -221.53774 3.5229062 -18.162727 -649.9734 -392.90469 0 225900 -392.90933 -392.90933 11.806139 1.2621214 15.806267 18.350028 -392.90933 0 226000 -392.9099 -392.9099 -1.981298 13.790066 -8.7147732 -11.019187 -392.9099 0 226100 -392.90992 -392.90992 -0.72909082 0.40882912 -2.6795899 0.083488313 -392.90992 0 226200 -392.90993 -392.90993 -2.0379131 0.70333713 -3.7332569 -3.0838197 -392.90993 0 226300 -392.90993 -392.90993 -0.30176407 -0.28813877 0.80094926 -1.4181027 -392.90993 0 226400 -392.90993 -392.90993 -0.026263524 -0.046560209 -0.015093533 -0.01713683 -392.90993 0 226500 -392.90993 -392.90993 -0.0082676215 -0.00044589068 -0.026670394 0.0023134199 -392.90993 0 226600 -392.90993 -392.90993 0.0041279958 0.013864121 0.031410256 -0.032890389 -392.90993 0 226700 -392.90993 -392.90993 0.00015969041 0.0021931065 -0.00056466302 -0.0011493722 -392.90993 0 226800 -392.90993 -392.90993 3.9405306e-07 2.150485e-06 -1.4328425e-06 4.6451667e-07 -392.90993 0 226900 -392.90993 -392.90993 2.4138106e-09 1.6511877e-08 -8.2936282e-09 -9.7681641e-10 -392.90993 0 226984 -392.90993 -392.90993 -7.8553611e-10 5.4439006e-08 3.0969196e-08 -8.776481e-08 -392.90993 0 Loop time of 0.713568 on 1 procs for 1102 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.904690864 -392.90992758 -392.90992758 Force two-norm initial, final = 0.810227 1.30158e-10 Force max component initial, final = 0.782605 1.05694e-10 Final line search alpha, max atom move = 1 1.05694e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56822 | 0.56822 | 0.56822 | 0.0 | 79.63 Neigh | 0.044992 | 0.044992 | 0.044992 | 0.0 | 6.31 Comm | 0.02521 | 0.02521 | 0.02521 | 0.0 | 3.53 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.03 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.13 Other | | 0.074 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226984 -392.97782 -392.97782 -190.17616 1.333393 9.4309482 -581.29282 -392.97782 0 227000 -392.98148 -392.98148 -34.216182 -76.452063 -12.365466 -13.831017 -392.98148 0 227100 -392.98199 -392.98199 4.4726489 3.0271904 6.0999776 4.2907788 -392.98199 0 227200 -392.982 -392.982 0.53754255 1.4129498 0.29676895 -0.09709114 -392.982 0 227300 -392.982 -392.982 0.10027016 -0.17475532 0.097164768 0.37840104 -392.982 0 227400 -392.982 -392.982 0.024693394 -0.017080329 0.073006649 0.018153861 -392.982 0 227500 -392.982 -392.982 0.0050699448 0.002469979 0.0046228899 0.0081169656 -392.982 0 227577 -392.982 -392.982 -0.0012383047 -0.0010423267 -0.001583997 -0.0010885904 -392.982 0 Loop time of 0.423644 on 1 procs for 593 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.977818572 -392.982004847 -392.982004847 Force two-norm initial, final = 0.72531 2.66088e-06 Force max component initial, final = 0.699655 1.90594e-06 Final line search alpha, max atom move = 1 1.90594e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33291 | 0.33291 | 0.33291 | 0.0 | 78.58 Neigh | 0.030138 | 0.030138 | 0.030138 | 0.0 | 7.11 Comm | 0.015191 | 0.015191 | 0.015191 | 0.0 | 3.59 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.13 Other | | 0.04472 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227577 -393.03979 -393.03979 -148.9888 -21.701879 37.338955 -462.60348 -393.03979 0 227600 -393.04224 -393.04224 51.860323 48.713729 98.744322 8.1229181 -393.04224 0 227700 -393.0425 -393.0425 1.8446839 10.616702 0.097998716 -5.1806485 -393.0425 0 227800 -393.04251 -393.04251 -1.8567435 -3.3540144 -1.1627368 -1.0534793 -393.04251 0 227900 -393.04251 -393.04251 -0.85016554 -2.0429232 0.048067395 -0.55564082 -393.04251 0 228000 -393.04251 -393.04251 -0.056995248 0.15114055 -0.17813566 -0.14399063 -393.04251 0 228100 -393.04251 -393.04251 -0.16597186 -0.55725143 -0.1858287 0.24516455 -393.04251 0 228200 -393.04251 -393.04251 -0.15312819 -0.039569696 -0.16487491 -0.25493996 -393.04251 0 228300 -393.04251 -393.04251 -0.0073511509 0.010972293 0.063539452 -0.096565198 -393.04251 0 228400 -393.04251 -393.04251 -0.023672199 -0.023792229 -0.017637823 -0.029586546 -393.04251 0 228500 -393.04251 -393.04251 0.00081931612 0.0056333239 -0.0017707954 -0.0014045802 -393.04251 0 228597 -393.04251 -393.04251 -0.0016419394 -0.0017880616 -0.0034628304 0.00032507381 -393.04251 0 Loop time of 0.6529 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.039794214 -393.042509138 -393.042509138 Force two-norm initial, final = 0.580888 4.74595e-06 Force max component initial, final = 0.556638 4.16562e-06 Final line search alpha, max atom move = 1 4.16562e-06 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52619 | 0.52619 | 0.52619 | 0.0 | 80.59 Neigh | 0.03427 | 0.03427 | 0.03427 | 0.0 | 5.25 Comm | 0.022808 | 0.022808 | 0.022808 | 0.0 | 3.49 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.13 Other | | 0.06858 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228597 -393.08437 -393.08437 -110.00479 -75.022391 60.114415 -315.1064 -393.08437 0 228600 -393.08453 -393.08453 116.81897 157.0434 -97.783402 291.19691 -393.08453 0 228700 -393.08571 -393.08571 -2.2134442 -3.882519 -2.1758407 -0.58197283 -393.08571 0 228800 -393.08571 -393.08571 -0.57532585 -0.81717292 -0.26929736 -0.63950726 -393.08571 0 228900 -393.08571 -393.08571 -0.062893195 -0.01426998 -0.077709447 -0.096700159 -393.08571 0 229000 -393.08571 -393.08571 -0.013886482 -0.015072955 -0.016259322 -0.010327169 -393.08571 0 229100 -393.08571 -393.08571 -1.0381436e-08 -4.4694016e-08 4.8989072e-10 1.3059818e-08 -393.08571 0 229141 -393.08571 -393.08571 -7.3500746e-08 -4.6462907e-08 -6.2051113e-08 -1.1198822e-07 -393.08571 0 Loop time of 0.351659 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 = -393.084371929 -393.085711691 -393.085711691 Force two-norm initial, final = 0.412316 1.72135e-10 Force max component initial, final = 0.379081 1.34739e-10 Final line search alpha, max atom move = 1 1.34739e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28443 | 0.28443 | 0.28443 | 0.0 | 80.88 Neigh | 0.01708 | 0.01708 | 0.01708 | 0.0 | 4.86 Comm | 0.01224 | 0.01224 | 0.01224 | 0.0 | 3.48 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.14 Other | | 0.03729 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13210 ave 13210 max 13210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13210 Ave neighs/atom = 113.879 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229141 -393.10845 -393.10845 -63.132674 -123.51549 87.551639 -153.43417 -393.10845 0 229200 -393.10882 -393.10882 13.132231 0.74541571 20.95893 17.692347 -393.10882 0 229300 -393.10883 -393.10883 -0.54392608 -0.7975322 0.22413165 -1.0583777 -393.10883 0 229400 -393.10883 -393.10883 0.22130539 0.033287043 0.31502301 0.31560612 -393.10883 0 229500 -393.10883 -393.10883 0.00082950218 -0.0035511102 -0.0036157039 0.0096553207 -393.10883 0 229584 -393.10883 -393.10883 9.1672135e-06 0.0011605088 0.00029656649 -0.0014295736 -393.10883 0 Loop time of 0.294569 on 1 procs for 443 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 = -393.108448961 -393.108833889 -393.108833889 Force two-norm initial, final = 0.266488 2.39103e-06 Force max component initial, final = 0.184559 1.71962e-06 Final line search alpha, max atom move = 1 1.71962e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23882 | 0.23882 | 0.23882 | 0.0 | 81.07 Neigh | 0.013365 | 0.013365 | 0.013365 | 0.0 | 4.54 Comm | 0.010255 | 0.010255 | 0.010255 | 0.0 | 3.48 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.14 Other | | 0.03165 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13204 ave 13204 max 13204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13204 Ave neighs/atom = 113.828 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229584 -393.11166 -393.11166 -9.9465452 -150.47742 121.46546 -0.82767086 -393.11166 0 229600 -393.11171 -393.11171 0.66551293 0.52029655 0.84504436 0.63119789 -393.11171 0 229700 -393.11171 -393.11171 -0.64232325 -1.0053387 -0.85329574 -0.068335317 -393.11171 0 229800 -393.11171 -393.11171 -0.25012074 -0.10165827 -0.63316604 -0.015537915 -393.11171 0 229900 -393.11171 -393.11171 -0.023769195 0.031541578 -0.045840581 -0.057008582 -393.11171 0 230000 -393.11171 -393.11171 -0.0012324034 -0.0013597901 -0.00097812257 -0.0013592973 -393.11171 0 230100 -393.11171 -393.11171 -0.00025745129 -0.00019570919 -0.00033558345 -0.00024106122 -393.11171 0 230200 -393.11171 -393.11171 -1.1476007e-06 -2.3579239e-05 6.0572802e-06 1.4079157e-05 -393.11171 0 230296 -393.11171 -393.11171 -1.3093526e-08 -2.2989473e-07 6.6732927e-07 -4.7671512e-07 -393.11171 0 Loop time of 0.414601 on 1 procs for 712 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 = -393.111656736 -393.111709643 -393.111709643 Force two-norm initial, final = 0.233063 1.08713e-09 Force max component initial, final = 0.180988 8.02467e-10 Final line search alpha, max atom move = 1 8.02467e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35313 | 0.35313 | 0.35313 | 0.0 | 85.17 Neigh | 0.0030243 | 0.0030243 | 0.0030243 | 0.0 | 0.73 Comm | 0.013546 | 0.013546 | 0.013546 | 0.0 | 3.27 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.13 Other | | 0.04422 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230296 -393.09634 -393.09634 26.23737 -186.35006 145.61669 119.44548 -393.09634 0 230300 -393.0965 -393.0965 -132.06279 -245.7304 -77.507417 -72.950558 -393.0965 0 230400 -393.09658 -393.09658 1.3202128 -0.83513778 3.8244507 0.97132558 -393.09658 0 230500 -393.09658 -393.09658 0.28529407 0.26707753 -0.28053048 0.86933516 -393.09658 0 230600 -393.09658 -393.09658 0.067018809 0.0057330406 0.023156627 0.17216676 -393.09658 0 230700 -393.09658 -393.09658 -0.00059779524 -0.0047019877 -0.0090307955 0.011939398 -393.09658 0 230800 -393.09658 -393.09658 7.0701745e-05 7.2028435e-05 8.0915515e-05 5.9161285e-05 -393.09658 0 230900 -393.09658 -393.09658 3.1937427e-07 4.3440745e-07 3.2102816e-07 2.026872e-07 -393.09658 0 231000 -393.09658 -393.09658 3.6716946e-08 1.5118573e-08 8.560367e-08 9.4285946e-09 -393.09658 0 231004 -393.09658 -393.09658 -2.6803955e-08 -6.9690078e-12 -2.0957301e-08 -5.9447595e-08 -393.09658 0 Loop time of 0.446558 on 1 procs for 708 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.096335195 -393.096584458 -393.096584458 Force two-norm initial, final = 0.321804 7.67414e-11 Force max component initial, final = 0.224131 7.14946e-11 Final line search alpha, max atom move = 1 7.14946e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37397 | 0.37397 | 0.37397 | 0.0 | 83.74 Neigh | 0.0089779 | 0.0089779 | 0.0089779 | 0.0 | 2.01 Comm | 0.014988 | 0.014988 | 0.014988 | 0.0 | 3.36 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.13 Other | | 0.04788 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231004 -393.06277 -393.06277 75.639708 9.5153583 -14.823376 232.22714 -393.06277 0 231100 -393.06348 -393.06348 -1.2720923 0.78089863 -4.090728 -0.50644753 -393.06348 0 231200 -393.06348 -393.06348 1.878293 2.5445283 1.1272542 1.9630966 -393.06348 0 231300 -393.06349 -393.06349 0.038081894 0.09169542 -0.55889196 0.58144222 -393.06349 0 231400 -393.06349 -393.06349 0.00094516863 -0.0025155354 -0.0057966714 0.011147713 -393.06349 0 231500 -393.06349 -393.06349 -0.00044314302 -0.0023834177 0.00010929636 0.0009446923 -393.06349 0 231600 -393.06349 -393.06349 -8.2762025e-06 -1.310571e-05 6.0766529e-06 -1.779955e-05 -393.06349 0 231693 -393.06349 -393.06349 1.9011295e-09 1.3277619e-09 -2.0517454e-09 6.4273719e-09 -393.06349 0 Loop time of 0.441352 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.062771408 -393.063485809 -393.063485809 Force two-norm initial, final = 0.293077 1.85002e-11 Force max component initial, final = 0.279318 7.73e-12 Final line search alpha, max atom move = 1 7.73e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36185 | 0.36185 | 0.36185 | 0.0 | 81.99 Neigh | 0.017216 | 0.017216 | 0.017216 | 0.0 | 3.90 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 3.46 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.13 Other | | 0.0463 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231693 -393.02826 -393.02826 78.259001 -174.27868 140.47292 268.58277 -393.02826 0 231700 -393.02898 -393.02898 5.0536872 10.172001 -13.019811 18.008871 -393.02898 0 231800 -393.02922 -393.02922 -23.780475 -10.961479 -32.139186 -28.240759 -393.02922 0 231900 -393.02923 -393.02923 1.8180305 1.440744 1.4425333 2.5708141 -393.02923 0 232000 -393.02923 -393.02923 -0.038791539 0.23081251 0.083762948 -0.43095008 -393.02923 0 232100 -393.02923 -393.02923 0.002641077 -0.016906163 -0.015632373 0.040461768 -393.02923 0 232200 -393.02923 -393.02923 5.7400529e-07 2.7303029e-05 -2.5248142e-05 -3.3287087e-07 -393.02923 0 232213 -393.02923 -393.02923 -5.1279007e-05 -8.2647753e-05 -4.507589e-05 -2.6113378e-05 -393.02923 0 Loop time of 0.354677 on 1 procs for 520 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 = -393.028263323 -393.02922654 -393.02922654 Force two-norm initial, final = 0.431518 1.18539e-07 Force max component initial, final = 0.323077 9.94565e-08 Final line search alpha, max atom move = 1 9.94565e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28964 | 0.28964 | 0.28964 | 0.0 | 81.66 Neigh | 0.014189 | 0.014189 | 0.014189 | 0.0 | 4.00 Comm | 0.012402 | 0.012402 | 0.012402 | 0.0 | 3.50 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.13 Other | | 0.03789 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232213 -392.98717 -392.98717 108.24969 -151.92143 149.44202 327.22849 -392.98717 0 232300 -392.98852 -392.98852 4.4628007 11.033366 -1.2944546 3.6494911 -392.98852 0 232400 -392.98854 -392.98854 0.33639219 0.10690648 -0.53644159 1.4387117 -392.98854 0 232500 -392.98854 -392.98854 0.020210574 -0.004375631 0.012819146 0.052188207 -392.98854 0 232600 -392.98854 -392.98854 -0.00023438439 -0.0013956633 7.8277854e-05 0.0006142323 -392.98854 0 232700 -392.98854 -392.98854 -8.9517507e-09 1.5462174e-07 1.9638177e-07 -3.7785876e-07 -392.98854 0 232793 -392.98854 -392.98854 7.931096e-10 1.6518249e-09 -1.700316e-09 2.4278199e-09 -392.98854 0 Loop time of 0.377016 on 1 procs for 580 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.987172503 -392.988538323 -392.988538323 Force two-norm initial, final = 0.483907 9.33437e-12 Force max component initial, final = 0.393664 2.92039e-12 Final line search alpha, max atom move = 1 2.92039e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29664 | 0.29664 | 0.29664 | 0.0 | 78.68 Neigh | 0.029315 | 0.029315 | 0.029315 | 0.0 | 7.78 Comm | 0.013408 | 0.013408 | 0.013408 | 0.0 | 3.56 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.13 Other | | 0.03708 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232793 -392.94478 -392.94478 117.91054 -132.59898 141.61168 344.71891 -392.94478 0 232800 -392.94582 -392.94582 22.141058 20.454315 13.099199 32.869659 -392.94582 0 232900 -392.94624 -392.94624 8.8997647 10.529325 7.4907601 8.6792094 -392.94624 0 233000 -392.94625 -392.94625 -0.050290073 0.11003056 0.022261963 -0.28316274 -392.94625 0 233100 -392.94625 -392.94625 -0.016166129 -0.0043040191 -0.03918 -0.0050143686 -392.94625 0 233200 -392.94625 -392.94625 -0.0021863852 -0.0013466823 -0.0066207936 0.0014083202 -392.94625 0 233300 -392.94625 -392.94625 -0.044351457 -0.1017158 -0.026413508 -0.0049250645 -392.94625 0 233400 -392.94625 -392.94625 -0.00021291041 7.8895387e-05 0.0015532728 -0.0022708994 -392.94625 0 233500 -392.94625 -392.94625 0.0001375498 0.00013778569 0.00013900577 0.00013585796 -392.94625 0 233600 -392.94625 -392.94625 2.7955787e-09 4.5005732e-08 7.1988905e-08 -1.086079e-07 -392.94625 0 233637 -392.94625 -392.94625 -1.9542587e-08 -2.2533459e-08 5.2854958e-09 -4.1379799e-08 -392.94625 0 Loop time of 0.525523 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.944780523 -392.946247118 -392.946247118 Force two-norm initial, final = 0.49073 5.91744e-11 Force max component initial, final = 0.414768 4.97832e-11 Final line search alpha, max atom move = 1 4.97832e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43738 | 0.43738 | 0.43738 | 0.0 | 83.23 Neigh | 0.0149 | 0.0149 | 0.0149 | 0.0 | 2.84 Comm | 0.017552 | 0.017552 | 0.017552 | 0.0 | 3.34 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.13 Other | | 0.05484 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233637 -392.90568 -392.90568 117.18757 -86.066311 115.80045 321.82856 -392.90568 0 233700 -392.90692 -392.90692 -4.9600467 -4.3453964 2.2527313 -12.787475 -392.90692 0 233800 -392.90695 -392.90695 -0.0029964086 0.091314742 0.079790854 -0.18009482 -392.90695 0 233900 -392.90695 -392.90695 -0.14222588 -0.29607906 -0.2757347 0.14513612 -392.90695 0 234000 -392.90695 -392.90695 -0.021086225 -0.0023366118 -0.019066021 -0.041856043 -392.90695 0 234100 -392.90695 -392.90695 0.021626028 0.023608038 0.022225421 0.019044627 -392.90695 0 234172 -392.90695 -392.90695 0.00011606951 0.0037322529 0.0046065746 -0.007990619 -392.90695 0 Loop time of 0.347397 on 1 procs for 535 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.905683102 -392.906953495 -392.906953495 Force two-norm initial, final = 0.438846 2.74807e-05 Force max component initial, final = 0.387293 9.61533e-06 Final line search alpha, max atom move = 1 9.61533e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28207 | 0.28207 | 0.28207 | 0.0 | 81.19 Neigh | 0.01731 | 0.01731 | 0.01731 | 0.0 | 4.98 Comm | 0.011909 | 0.011909 | 0.011909 | 0.0 | 3.43 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.13 Other | | 0.03557 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234172 -392.87333 -392.87333 99.688396 -50.812424 86.618119 263.25949 -392.87333 0 234200 -392.87416 -392.87416 -8.5727477 -11.43498 -11.637234 -2.6460283 -392.87416 0 234300 -392.87421 -392.87421 -0.85283292 -2.1951266 -0.12445627 -0.23891588 -392.87421 0 234400 -392.87421 -392.87421 -0.15966867 -0.041819198 -0.17135929 -0.26582752 -392.87421 0 234500 -392.87421 -392.87421 0.17371627 0.25135688 0.046397157 0.22339477 -392.87421 0 234600 -392.87421 -392.87421 0.00040191762 -0.0077576609 0.043347302 -0.034383889 -392.87421 0 234639 -392.87421 -392.87421 0.017440338 0.021902949 0.0073486599 0.023069404 -392.87421 0 Loop time of 0.294119 on 1 procs for 467 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.873331071 -392.874206402 -392.874206402 Force two-norm initial, final = 0.351719 3.94966e-05 Force max component initial, final = 0.316866 2.77657e-05 Final line search alpha, max atom move = 1 2.77657e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23914 | 0.23914 | 0.23914 | 0.0 | 81.31 Neigh | 0.014875 | 0.014875 | 0.014875 | 0.0 | 5.06 Comm | 0.010127 | 0.010127 | 0.010127 | 0.0 | 3.44 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.13 Other | | 0.02952 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234639 -392.84921 -392.84921 75.956339 -29.579577 61.586449 195.86215 -392.84921 0 234700 -392.8497 -392.8497 1.8257354 -1.2021168 2.1293286 4.5499945 -392.8497 0 234800 -392.84971 -392.84971 0.056501176 0.036412361 -0.023552215 0.15664338 -392.84971 0 234900 -392.84971 -392.84971 0.051256435 0.049931933 -0.0022682415 0.10610561 -392.84971 0 235000 -392.84971 -392.84971 0.010469434 0.15324999 -0.31745083 0.19560915 -392.84971 0 235100 -392.84971 -392.84971 0.0016014227 0.001209262 0.0085840539 -0.0049890476 -392.84971 0 235200 -392.84971 -392.84971 -0.0013300282 -0.0010762963 0.0055468922 -0.0084606806 -392.84971 0 235300 -392.84971 -392.84971 -0.0023269873 -0.0034728898 -0.00048333901 -0.0030247331 -392.84971 0 235400 -392.84971 -392.84971 -0.0013095966 -0.00082660428 -0.00091374683 -0.0021884387 -392.84971 0 235500 -392.84971 -392.84971 -6.3415655e-07 -1.3374158e-05 1.6025574e-05 -4.553886e-06 -392.84971 0 235581 -392.84971 -392.84971 2.5519522e-09 7.2901244e-10 8.6581642e-09 -1.7313201e-09 -392.84971 0 Loop time of 0.609885 on 1 procs for 942 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.849214636 -392.849709782 -392.849709782 Force two-norm initial, final = 0.259278 2.3879e-11 Force max component initial, final = 0.235781 1.04238e-11 Final line search alpha, max atom move = 1 1.04238e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51351 | 0.51351 | 0.51351 | 0.0 | 84.20 Neigh | 0.0098023 | 0.0098023 | 0.0098023 | 0.0 | 1.61 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 3.27 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.14 Other | | 0.0656 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235581 -392.83399 -392.83399 48.406049 -16.27852 37.538586 123.95808 -392.83399 0 235600 -392.83417 -392.83417 0.81047551 0.054302549 2.4645353 -0.087411316 -392.83417 0 235700 -392.83419 -392.83419 -0.76181365 -0.99803285 -0.49058754 -0.79682055 -392.83419 0 235800 -392.83419 -392.83419 -0.03433431 0.0072237413 -0.26226207 0.1520354 -392.83419 0 235900 -392.83419 -392.83419 -0.007626174 0.051092458 -0.095655771 0.021684791 -392.83419 0 236000 -392.83419 -392.83419 -0.070826905 -0.048486181 -0.060395295 -0.10359924 -392.83419 0 236100 -392.83419 -392.83419 0.00066508521 0.0040946857 0.0109483 -0.01304773 -392.83419 0 236171 -392.83419 -392.83419 -0.0033738867 -0.0039620638 -0.0028658173 -0.0032937789 -392.83419 0 Loop time of 0.371478 on 1 procs for 590 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 = -392.833991388 -392.834189991 -392.834189991 Force two-norm initial, final = 0.163064 7.12116e-06 Force max component initial, final = 0.14924 4.77065e-06 Final line search alpha, max atom move = 1 4.77065e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31089 | 0.31089 | 0.31089 | 0.0 | 83.69 Neigh | 0.0085597 | 0.0085597 | 0.0085597 | 0.0 | 2.30 Comm | 0.012354 | 0.012354 | 0.012354 | 0.0 | 3.33 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.13 Other | | 0.03908 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236171 -392.8276 -392.8276 16.871503 -10.835661 12.981023 48.469147 -392.8276 0 236200 -392.82762 -392.82762 -0.39935403 -1.0879624 1.3430546 -1.4531542 -392.82762 0 236300 -392.82763 -392.82763 0.57074693 0.28669661 0.49820631 0.92733787 -392.82763 0 236400 -392.82763 -392.82763 -0.13776279 0.029440681 -0.25735018 -0.18537888 -392.82763 0 236500 -392.82763 -392.82763 -0.0060460816 -0.031974643 0.033281401 -0.019445002 -392.82763 0 236600 -392.82763 -392.82763 -5.908755e-05 0.00035837636 0.00071686804 -0.0012525071 -392.82763 0 236700 -392.82763 -392.82763 -9.1920071e-08 -1.0339791e-06 8.7292162e-07 -1.1470274e-07 -392.82763 0 236789 -392.82763 -392.82763 1.1529381e-08 1.9641206e-08 4.5780694e-09 1.0368869e-08 -392.82763 0 Loop time of 0.385541 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.827595684 -392.827626174 -392.827626174 Force two-norm initial, final = 0.063939 2.73993e-11 Force max component initial, final = 0.0583591 2.365e-11 Final line search alpha, max atom move = 1 2.365e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32567 | 0.32567 | 0.32567 | 0.0 | 84.47 Neigh | 0.0041299 | 0.0041299 | 0.0041299 | 0.0 | 1.07 Comm | 0.012616 | 0.012616 | 0.012616 | 0.0 | 3.27 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.14 Other | | 0.04251 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236789 -392.82987 -392.82987 -8.0260218 10.429491 -10.96675 -23.540806 -392.82987 0 236800 -392.82989 -392.82989 0.60485549 -0.72980951 -1.7180739 4.2624499 -392.82989 0 236900 -392.82989 -392.82989 -0.85359438 -2.0122655 -0.013574314 -0.53494331 -392.82989 0 237000 -392.82989 -392.82989 -0.13092905 -0.24395625 -0.43364613 0.28481523 -392.82989 0 237100 -392.82989 -392.82989 -0.20228959 -0.050901249 -0.75299983 0.1970323 -392.82989 0 237200 -392.82989 -392.82989 -0.0096158969 0.0015756993 -0.024162229 -0.0062611612 -392.82989 0 237300 -392.82989 -392.82989 -9.2714682e-05 -0.00028630953 6.4226169e-05 -5.6060682e-05 -392.82989 0 237400 -392.82989 -392.82989 -3.8645814e-07 -5.3833949e-08 -7.0794293e-07 -3.9759753e-07 -392.82989 0 237481 -392.82989 -392.82989 -8.39551e-10 -7.1055123e-09 9.5929886e-09 -5.0061293e-09 -392.82989 0 Loop time of 0.414371 on 1 procs for 692 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 = -392.829872419 -392.82989102 -392.82989102 Force two-norm initial, final = 0.036586 2.31286e-11 Force max component initial, final = 0.028345 1.15507e-11 Final line search alpha, max atom move = 1 1.15507e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35381 | 0.35381 | 0.35381 | 0.0 | 85.39 Neigh | 0.0030081 | 0.0030081 | 0.0030081 | 0.0 | 0.73 Comm | 0.013547 | 0.013547 | 0.013547 | 0.0 | 3.27 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.13 Other | | 0.04334 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237481 -392.84108 -392.84108 -39.170143 15.882153 -34.950764 -98.441819 -392.84108 0 237500 -392.84122 -392.84122 9.460987 -2.3110455 29.397665 1.2963411 -392.84122 0 237600 -392.84124 -392.84124 -1.8894394 -2.8330609 -1.7949675 -1.0402897 -392.84124 0 237700 -392.84124 -392.84124 0.17570896 0.26757468 -0.50314446 0.76269667 -392.84124 0 237800 -392.84124 -392.84124 0.012243145 0.41457245 -0.12328984 -0.25455317 -392.84124 0 237900 -392.84124 -392.84124 0.0090171551 0.14616278 -0.029678876 -0.089432435 -392.84124 0 238000 -392.84124 -392.84124 2.8135476e-06 -0.0013585955 -0.0011183664 0.0024854026 -392.84124 0 238100 -392.84124 -392.84124 5.7753932e-07 -7.7916593e-06 -6.7008262e-06 1.6225103e-05 -392.84124 0 238200 -392.84124 -392.84124 -1.59893e-07 -1.9749047e-06 -9.705084e-06 1.120031e-05 -392.84124 0 238300 -392.84124 -392.84124 5.0843303e-08 3.3816399e-08 8.221119e-08 3.6502319e-08 -392.84124 0 238331 -392.84124 -392.84124 3.9025151e-09 2.3947413e-09 1.6133089e-09 7.6994952e-09 -392.84124 0 Loop time of 0.560692 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.841076573 -392.841242422 -392.841242422 Force two-norm initial, final = 0.133439 1.04951e-11 Force max component initial, final = 0.11853 9.27079e-12 Final line search alpha, max atom move = 1 9.27079e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46477 | 0.46477 | 0.46477 | 0.0 | 82.89 Neigh | 0.017164 | 0.017164 | 0.017164 | 0.0 | 3.06 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 3.36 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.13 Other | | 0.05904 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238331 -392.86138 -392.86138 -65.866745 28.077368 -57.884312 -167.79329 -392.86138 0 238400 -392.86182 -392.86182 15.403294 14.170407 19.567672 12.471802 -392.86182 0 238500 -392.86183 -392.86183 0.13688297 0.42567719 -0.022585437 0.0075571497 -392.86183 0 238600 -392.86183 -392.86183 0.010049722 0.00038723248 0.017456398 0.012305537 -392.86183 0 238700 -392.86183 -392.86183 0.0002944037 0.004282841 -0.0035212398 0.00012160989 -392.86183 0 238800 -392.86183 -392.86183 4.5683868e-07 2.2986881e-06 -1.1763482e-06 2.4817616e-07 -392.86183 0 238900 -392.86183 -392.86183 9.3538785e-09 6.2872187e-09 -1.5000796e-09 2.3274496e-08 -392.86183 0 238912 -392.86183 -392.86183 3.2571235e-08 4.0885687e-08 1.852034e-08 3.8307678e-08 -392.86183 0 Loop time of 0.390329 on 1 procs for 581 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 = -392.861379624 -392.861828069 -392.861828069 Force two-norm initial, final = 0.225893 8.18726e-11 Force max component initial, final = 0.20202 4.92174e-11 Final line search alpha, max atom move = 1 4.92174e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31657 | 0.31657 | 0.31657 | 0.0 | 81.10 Neigh | 0.019841 | 0.019841 | 0.019841 | 0.0 | 5.08 Comm | 0.01335 | 0.01335 | 0.01335 | 0.0 | 3.42 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.13 Other | | 0.03996 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238912 -392.89021 -392.89021 -87.042793 47.681813 -81.523221 -227.28697 -392.89021 0 239000 -392.891 -392.891 1.1529856 3.6258726 0.65544136 -0.82235726 -392.891 0 239100 -392.89101 -392.89101 -0.51333297 -0.92989945 -1.6589547 1.0488552 -392.89101 0 239200 -392.89101 -392.89101 -0.11983181 -0.3538689 0.68684444 -0.69247098 -392.89101 0 239300 -392.89101 -392.89101 0.48019692 0.50101206 0.21922384 0.72035487 -392.89101 0 239400 -392.89101 -392.89101 0.0039768311 0.0061777733 0.0050269434 0.00072577662 -392.89101 0 239500 -392.89101 -392.89101 -0.0004922147 -0.00036275758 -0.00044117939 -0.00067270713 -392.89101 0 239577 -392.89101 -392.89101 -4.1154293e-05 -0.00010225771 -0.00015609715 0.00013489198 -392.89101 0 Loop time of 0.427518 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.890208407 -392.891012726 -392.891012726 Force two-norm initial, final = 0.30855 2.81987e-07 Force max component initial, final = 0.273617 1.87895e-07 Final line search alpha, max atom move = 1 1.87895e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35057 | 0.35057 | 0.35057 | 0.0 | 82.00 Neigh | 0.018513 | 0.018513 | 0.018513 | 0.0 | 4.33 Comm | 0.014385 | 0.014385 | 0.014385 | 0.0 | 3.36 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.13 Other | | 0.04339 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239577 -392.92592 -392.92592 -101.55436 78.038218 -110.67459 -272.0267 -392.92592 0 239600 -392.92691 -392.92691 -38.779105 -37.530741 -69.283369 -9.5232066 -392.92691 0 239700 -392.92705 -392.92705 0.63797747 0.39402768 3.1147066 -1.5948019 -392.92705 0 239800 -392.92706 -392.92706 0.077875141 0.68556292 1.0904536 -1.5423911 -392.92706 0 239894 -392.92706 -392.92706 -0.043263489 -0.06546864 -0.029659761 -0.034662066 -392.92706 0 Loop time of 0.232201 on 1 procs for 317 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.925921161 -392.927059052 -392.927059052 Force two-norm initial, final = 0.379704 0.000105758 Force max component initial, final = 0.327426 7.87764e-05 Final line search alpha, max atom move = 1 7.87764e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17554 | 0.17554 | 0.17554 | 0.0 | 75.60 Neigh | 0.025954 | 0.025954 | 0.025954 | 0.0 | 11.18 Comm | 0.0084209 | 0.0084209 | 0.0084209 | 0.0 | 3.63 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.12 Other | | 0.02194 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239894 -392.96502 -392.96502 -101.15653 122.90682 -134.17674 -292.19966 -392.96502 0 239900 -392.96592 -392.96592 148.2684 168.68016 176.17228 99.95278 -392.96592 0 240000 -392.96633 -392.96633 12.580597 23.304568 2.1458365 12.291385 -392.96633 0 240100 -392.96634 -392.96634 0.054375865 0.12706062 0.10074979 -0.064682819 -392.96634 0 240200 -392.96634 -392.96634 0.06369115 0.052447402 0.092553498 0.046072549 -392.96634 0 240300 -392.96634 -392.96634 -0.021753526 -0.020026687 -0.011927464 -0.033306428 -392.96634 0 240400 -392.96634 -392.96634 -0.0042226005 0.011054825 -0.023162726 -0.00055990013 -392.96634 0 240500 -392.96634 -392.96634 2.7203351e-05 -0.00023076969 -7.4818457e-05 0.0003871982 -392.96634 0 240600 -392.96634 -392.96634 -0.00027065481 -0.00027369994 -0.00026933451 -0.00026892997 -392.96634 0 240700 -392.96634 -392.96634 -1.0163595e-07 -1.7885705e-07 -3.4540979e-07 2.1935898e-07 -392.96634 0 240724 -392.96634 -392.96634 2.9657401e-09 -7.0457425e-10 8.7361694e-09 8.6562513e-10 -392.96634 0 Loop time of 0.572774 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.965021925 -392.966337498 -392.966337498 Force two-norm initial, final = 0.428251 2.2033e-11 Force max component initial, final = 0.351647 1.05131e-11 Final line search alpha, max atom move = 1 1.05131e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47006 | 0.47006 | 0.47006 | 0.0 | 82.07 Neigh | 0.022217 | 0.022217 | 0.022217 | 0.0 | 3.88 Comm | 0.019403 | 0.019403 | 0.019403 | 0.0 | 3.39 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.14 Other | | 0.06016 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240724 -393.00322 -393.00322 -98.002655 142.10301 -141.04252 -295.06846 -393.00322 0 240800 -393.00449 -393.00449 -14.805392 -20.726472 -7.0430116 -16.646692 -393.00449 0 240900 -393.00454 -393.00454 0.38457002 0.83983489 0.16131735 0.15255781 -393.00454 0 241000 -393.00454 -393.00454 0.077604559 0.077023685 0.086311251 0.06947874 -393.00454 0 241080 -393.00454 -393.00454 1.3190407e-05 -0.00021852228 -0.00016152221 0.00041961571 -393.00454 0 Loop time of 0.253476 on 1 procs for 356 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.0032226 -393.004536984 -393.004536984 Force two-norm initial, final = 0.442111 2.02605e-06 Force max component initial, final = 0.355039 5.04959e-07 Final line search alpha, max atom move = 1 5.04959e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19438 | 0.19438 | 0.19438 | 0.0 | 76.68 Neigh | 0.025092 | 0.025092 | 0.025092 | 0.0 | 9.90 Comm | 0.0092785 | 0.0092785 | 0.0092785 | 0.0 | 3.66 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.11 Other | | 0.02439 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241080 -393.03635 -393.03635 -78.009753 160.77709 -133.67906 -261.12729 -393.03635 0 241100 -393.03722 -393.03722 -15.874086 -18.49328 3.3880355 -32.517015 -393.03722 0 241200 -393.03735 -393.03735 -0.98284773 -1.0069562 -3.3746434 1.4330565 -393.03735 0 241300 -393.03735 -393.03735 0.27003592 0.55126871 -0.18188002 0.44071906 -393.03735 0 241400 -393.03735 -393.03735 -0.17008658 -0.5081036 0.13780408 -0.13996022 -393.03735 0 241500 -393.03735 -393.03735 0.0037235711 -8.9224244e-05 0.0066195155 0.0046404222 -393.03735 0 241600 -393.03735 -393.03735 -2.5508665e-06 -3.6404945e-05 2.4721291e-05 4.0310545e-06 -393.03735 0 241700 -393.03735 -393.03735 5.7448394e-08 5.4585522e-08 9.6649841e-08 2.110982e-08 -393.03735 0 241739 -393.03735 -393.03735 4.707071e-08 7.4249132e-08 2.3654007e-08 4.3308989e-08 -393.03735 0 Loop time of 0.463945 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.036349063 -393.037354147 -393.037354147 Force two-norm initial, final = 0.412667 1.08087e-10 Force max component initial, final = 0.314148 8.92866e-11 Final line search alpha, max atom move = 1 8.92866e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37948 | 0.37948 | 0.37948 | 0.0 | 81.79 Neigh | 0.019032 | 0.019032 | 0.019032 | 0.0 | 4.10 Comm | 0.015679 | 0.015679 | 0.015679 | 0.0 | 3.38 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.13 Other | | 0.04902 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241739 -393.05874 -393.05874 -36.784675 181.70883 -117.75571 -174.30714 -393.05874 0 241800 -393.05919 -393.05919 -2.4842689 0.49957634 -0.67323585 -7.2791472 -393.05919 0 241900 -393.0592 -393.0592 0.20293658 0.34673403 0.78442707 -0.52235136 -393.0592 0 242000 -393.0592 -393.0592 0.001525604 0.55729295 -0.36570452 -0.18701162 -393.0592 0 242100 -393.0592 -393.0592 0.66655642 1.4643567 0.55193016 -0.016617597 -393.0592 0 242200 -393.0592 -393.0592 0.0017161261 0.018599092 0.010023301 -0.023474015 -393.0592 0 242300 -393.0592 -393.0592 0.0041835795 0.012942744 -0.013107551 0.012715545 -393.0592 0 242400 -393.0592 -393.0592 0.000106669 -0.0048739711 0.001733029 0.0034609491 -393.0592 0 242420 -393.0592 -393.0592 0.0017857154 0.010549432 0.021232128 -0.026424414 -393.0592 0 Loop time of 0.443223 on 1 procs for 681 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.058736448 -393.059202148 -393.059202148 Force two-norm initial, final = 0.339625 4.39357e-05 Force max component initial, final = 0.218575 3.17894e-05 Final line search alpha, max atom move = 1 3.17894e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37043 | 0.37043 | 0.37043 | 0.0 | 83.58 Neigh | 0.010839 | 0.010839 | 0.010839 | 0.0 | 2.45 Comm | 0.014586 | 0.014586 | 0.014586 | 0.0 | 3.29 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.13 Other | | 0.04665 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242420 -393.06536 -393.06536 -3.9773244 150.95955 -102.64915 -60.242367 -393.06536 0 242500 -393.06545 -393.06545 1.2031936 1.2563628 1.1966472 1.1565709 -393.06545 0 242600 -393.06545 -393.06545 -0.26096681 -0.057602184 -0.68791993 -0.037378326 -393.06545 0 242700 -393.06545 -393.06545 -0.23070448 -0.3108225 -0.11148852 -0.26980242 -393.06545 0 242800 -393.06545 -393.06545 -0.13333238 0.077289713 -0.14109661 -0.33619025 -393.06545 0 242893 -393.06545 -393.06545 0.015755578 0.019167064 0.015218873 0.012880796 -393.06545 0 Loop time of 0.311423 on 1 procs for 473 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.065361638 -393.065449144 -393.065449144 Force two-norm initial, final = 0.23218 3.33801e-05 Force max component initial, final = 0.181575 2.30487e-05 Final line search alpha, max atom move = 1 2.30487e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25975 | 0.25975 | 0.25975 | 0.0 | 83.41 Neigh | 0.0082202 | 0.0082202 | 0.0082202 | 0.0 | 2.64 Comm | 0.01023 | 0.01023 | 0.01023 | 0.0 | 3.29 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.15 Other | | 0.03267 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 22 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242893 -393.05311 -393.05311 41.998197 120.92423 -80.169181 85.239542 -393.05311 0 242900 -393.05325 -393.05325 -7.4035645 -6.1343869 -8.4597873 -7.6165195 -393.05325 0 243000 -393.05329 -393.05329 -0.2082569 -0.19044341 -0.17716253 -0.25716475 -393.05329 0 243100 -393.05329 -393.05329 -0.26676053 -0.23030566 -0.25986926 -0.31010668 -393.05329 0 243200 -393.05329 -393.05329 -0.12188707 -0.033729695 -0.11241744 -0.21951407 -393.05329 0 243300 -393.05329 -393.05329 -1.2850142 -1.5075373 -1.2600951 -1.0874101 -393.05329 0 243400 -393.05329 -393.05329 0.016727862 0.016135955 0.0021997676 0.031847862 -393.05329 0 243500 -393.05329 -393.05329 0.0014955346 0.013812707 -0.023288915 0.013962811 -393.05329 0 243600 -393.05329 -393.05329 0.00017441028 -0.012320634 0.00177529 0.011068575 -393.05329 0 243700 -393.05329 -393.05329 9.4981921e-06 -1.1877615e-05 1.8080325e-05 2.2291866e-05 -393.05329 0 243800 -393.05329 -393.05329 -2.4417255e-08 -6.5562306e-09 -3.0084163e-08 -3.661137e-08 -393.05329 0 243886 -393.05329 -393.05329 -1.6817503e-09 -1.6968312e-09 -8.2882613e-09 4.9398414e-09 -393.05329 0 Loop time of 0.657635 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.053110384 -393.053286389 -393.053286389 Force two-norm initial, final = 0.20659 1.65998e-11 Force max component initial, final = 0.145447 9.97107e-12 Final line search alpha, max atom move = 1 9.97107e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55751 | 0.55751 | 0.55751 | 0.0 | 84.77 Neigh | 0.0073771 | 0.0073771 | 0.0073771 | 0.0 | 1.12 Comm | 0.021256 | 0.021256 | 0.021256 | 0.0 | 3.23 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.13 Other | | 0.07044 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13227 ave 13227 max 13227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13227 Ave neighs/atom = 114.026 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243886 -393.02098 -393.02098 90.222247 79.369049 -56.37437 247.67206 -393.02098 0 243900 -393.02177 -393.02177 -17.416177 -9.897597 2.9721323 -45.323067 -393.02177 0 244000 -393.02192 -393.02192 -3.6693189 -3.38688 -6.313634 -1.3074428 -393.02192 0 244100 -393.02192 -393.02192 -0.026823546 -0.012464042 -0.015130596 -0.052876001 -393.02192 0 244200 -393.02192 -393.02192 -0.12195357 -0.049858453 0.10758489 -0.42358716 -393.02192 0 244300 -393.02192 -393.02192 -0.012052195 -0.014987439 -0.0066928175 -0.014476328 -393.02192 0 244400 -393.02192 -393.02192 -9.7629952e-05 -0.00012260594 -7.3139223e-05 -9.7144691e-05 -393.02192 0 244432 -393.02192 -393.02192 -9.9416615e-06 -4.3131019e-06 -1.6560518e-05 -8.9513644e-06 -393.02192 0 Loop time of 0.371363 on 1 procs for 546 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 = -393.020975903 -393.02192443 -393.02192443 Force two-norm initial, final = 0.334727 2.52819e-08 Force max component initial, final = 0.297916 1.99247e-08 Final line search alpha, max atom move = 1 1.99247e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30411 | 0.30411 | 0.30411 | 0.0 | 81.89 Neigh | 0.015651 | 0.015651 | 0.015651 | 0.0 | 4.21 Comm | 0.01249 | 0.01249 | 0.01249 | 0.0 | 3.36 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.13 Other | | 0.03852 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244432 -392.97081 -392.97081 125.07342 13.847404 -40.909006 402.28188 -392.97081 0 244500 -392.97299 -392.97299 -15.209843 -5.313377 -21.986076 -18.330075 -392.97299 0 244600 -392.97302 -392.97302 -0.18244807 -0.20526429 -0.20820934 -0.13387058 -392.97302 0 244700 -392.97302 -392.97302 0.17362205 -0.1982745 0.61272738 0.10641327 -392.97302 0 244800 -392.97302 -392.97302 0.16637314 -0.046588888 0.27841803 0.26729029 -392.97302 0 244900 -392.97302 -392.97302 0.0013233778 -0.00020678588 -0.00070377597 0.0048806954 -392.97302 0 245000 -392.97302 -392.97302 -0.0046391937 0.00058597374 -0.015393986 0.00089043136 -392.97302 0 245100 -392.97302 -392.97302 0.00026327983 0.00062149972 0.00010518622 6.3153555e-05 -392.97302 0 245200 -392.97302 -392.97302 3.2277615e-09 5.8508751e-06 8.8834487e-06 -1.4724641e-05 -392.97302 0 245285 -392.97302 -392.97302 -1.0700538e-07 -1.829365e-07 -1.4572204e-07 7.6424078e-09 -392.97302 0 Loop time of 0.550594 on 1 procs for 853 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 = -392.970813578 -392.973019868 -392.973019868 Force two-norm initial, final = 0.508873 2.82094e-10 Force max component initial, final = 0.483957 2.20147e-10 Final line search alpha, max atom move = 1 2.20147e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45712 | 0.45712 | 0.45712 | 0.0 | 83.02 Neigh | 0.017494 | 0.017494 | 0.017494 | 0.0 | 3.18 Comm | 0.018226 | 0.018226 | 0.018226 | 0.0 | 3.31 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.13 Other | | 0.05691 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245285 -392.90719 -392.90719 166.91877 -22.496605 -16.101663 539.35457 -392.90719 0 245300 -392.91026 -392.91026 -31.05978 -79.620214 107.54157 -121.10069 -392.91026 0 245400 -392.91085 -392.91085 -1.5048052 4.9575459 -7.4733554 -1.998606 -392.91085 0 245500 -392.91086 -392.91086 1.2207676 1.8962133 0.081954424 1.6841352 -392.91086 0 245600 -392.91086 -392.91086 0.3266434 0.59136176 0.29829384 0.090274591 -392.91086 0 245700 -392.91086 -392.91086 0.071561708 0.086284806 -0.032870043 0.16127036 -392.91086 0 245800 -392.91086 -392.91086 0.013516145 0.017077642 0.0041910097 0.019279783 -392.91086 0 245898 -392.91086 -392.91086 0.004019505 -0.0020925244 -0.01476528 0.02891632 -392.91086 0 Loop time of 0.422584 on 1 procs for 613 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.907192348 -392.910863806 -392.910863806 Force two-norm initial, final = 0.677278 4.1506e-05 Force max component initial, final = 0.648985 3.47868e-05 Final line search alpha, max atom move = 1 3.47868e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33606 | 0.33606 | 0.33606 | 0.0 | 79.53 Neigh | 0.028637 | 0.028637 | 0.028637 | 0.0 | 6.78 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 3.52 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.13 Other | | 0.04236 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245898 -392.83713 -392.83713 207.46331 -27.311631 14.640573 635.06098 -392.83713 0 245900 -392.83742 -392.83742 -2.6458146 34.697554 41.40514 -84.040137 -392.83742 0 246000 -392.84195 -392.84195 4.9175769 4.5470123 3.7136142 6.4921041 -392.84195 0 246100 -392.84197 -392.84197 0.42190534 -0.019313577 0.46747854 0.81755107 -392.84197 0 246200 -392.84197 -392.84197 0.01443311 0.085494777 0.16179738 -0.20399283 -392.84197 0 246300 -392.84197 -392.84197 -0.010277314 -0.009113746 -0.015104998 -0.0066131988 -392.84197 0 246400 -392.84197 -392.84197 0.0010087596 0.00088009079 0.00096676899 0.001179419 -392.84197 0 246413 -392.84197 -392.84197 -0.00010476694 -0.00024116995 8.2025006e-05 -0.00015515588 -392.84197 0 Loop time of 0.343999 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.83712552 -392.841969346 -392.841969346 Force two-norm initial, final = 0.795885 3.623e-07 Force max component initial, final = 0.764347 2.90428e-07 Final line search alpha, max atom move = 1 2.90428e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27106 | 0.27106 | 0.27106 | 0.0 | 78.80 Neigh | 0.026701 | 0.026701 | 0.026701 | 0.0 | 7.76 Comm | 0.012108 | 0.012108 | 0.012108 | 0.0 | 3.52 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.13 Other | | 0.03358 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246413 -392.76733 -392.76733 226.74438 -27.80732 34.377247 673.66323 -392.76733 0 246500 -392.77258 -392.77258 -0.74037425 1.1229393 0.063620511 -3.4076826 -392.77258 0 246600 -392.7726 -392.7726 -0.47273562 -1.0402477 -1.5932458 1.2152867 -392.7726 0 246700 -392.7726 -392.7726 -0.065332904 0.036938905 -0.13808031 -0.094857304 -392.7726 0 246800 -392.7726 -392.7726 -0.0044508484 0.05214036 -0.074301026 0.0088081209 -392.7726 0 246900 -392.7726 -392.7726 -0.00028547163 -0.00025207709 -0.00028998592 -0.00031435189 -392.7726 0 246941 -392.7726 -392.7726 0.0001894337 0.00023001745 0.00010591183 0.00023237182 -392.7726 0 Loop time of 0.362274 on 1 procs for 528 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.767327302 -392.772604247 -392.772604247 Force two-norm initial, final = 0.844037 4.3904e-07 Force max component initial, final = 0.811082 2.79728e-07 Final line search alpha, max atom move = 1 2.79728e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28902 | 0.28902 | 0.28902 | 0.0 | 79.78 Neigh | 0.023663 | 0.023663 | 0.023663 | 0.0 | 6.53 Comm | 0.012433 | 0.012433 | 0.012433 | 0.0 | 3.43 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.13 Other | | 0.03661 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246941 -392.7022 -392.7022 221.56142 -35.014485 40.315214 659.38353 -392.7022 0 247000 -392.70705 -392.70705 -12.409514 -27.744472 47.869528 -57.353598 -392.70705 0 247100 -392.70714 -392.70714 -0.63604814 -0.24260562 -1.2749246 -0.39061418 -392.70714 0 247200 -392.70715 -392.70715 -0.18002119 -0.21176547 0.029711744 -0.35800984 -392.70715 0 247300 -392.70715 -392.70715 0.0088392072 -0.070860741 0.065677526 0.031700837 -392.70715 0 247400 -392.70715 -392.70715 0.098367874 0.13995146 0.080475634 0.074676528 -392.70715 0 247500 -392.70715 -392.70715 0.065621524 0.038254261 0.082521682 0.076088628 -392.70715 0 247600 -392.70715 -392.70715 0.11134685 0.084496635 0.11732044 0.13222348 -392.70715 0 247624 -392.70715 -392.70715 0.045411944 0.058349354 0.044015114 0.033871363 -392.70715 0 Loop time of 0.45 on 1 procs for 683 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.702196647 -392.70714589 -392.70714589 Force two-norm initial, final = 0.826396 9.85797e-05 Force max component initial, final = 0.794189 7.0317e-05 Final line search alpha, max atom move = 1 7.0317e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36394 | 0.36394 | 0.36394 | 0.0 | 80.87 Neigh | 0.024475 | 0.024475 | 0.024475 | 0.0 | 5.44 Comm | 0.015567 | 0.015567 | 0.015567 | 0.0 | 3.46 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.12 Other | | 0.04534 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247624 -392.64379 -392.64379 197.05464 -52.902951 38.918346 605.14854 -392.64379 0 247700 -392.64781 -392.64781 3.0673506 2.969588 3.7344067 2.4980571 -392.64781 0 247800 -392.64788 -392.64788 -0.33533247 0.99610593 0.51204055 -2.5141439 -392.64788 0 247900 -392.64788 -392.64788 2.0761923 3.1431914 1.7584086 1.3269769 -392.64788 0 248000 -392.64789 -392.64789 -0.29833227 -0.21417666 0.16407916 -0.84489929 -392.64789 0 248100 -392.64789 -392.64789 -0.031054134 -0.031582924 -0.020507763 -0.041071714 -392.64789 0 248148 -392.64789 -392.64789 0.0014276209 -0.00058727103 0.005123485 -0.00025335128 -392.64789 0 Loop time of 0.374853 on 1 procs for 524 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 = -392.643789549 -392.647885433 -392.647885433 Force two-norm initial, final = 0.759964 1.37781e-05 Force max component initial, final = 0.729141 6.17508e-06 Final line search alpha, max atom move = 1 6.17508e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30004 | 0.30004 | 0.30004 | 0.0 | 80.04 Neigh | 0.022219 | 0.022219 | 0.022219 | 0.0 | 5.93 Comm | 0.013111 | 0.013111 | 0.013111 | 0.0 | 3.50 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.13 Other | | 0.03892 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248148 -392.59202 -392.59202 145.81415 -96.677645 28.422868 505.69724 -392.59202 0 248200 -392.59476 -392.59476 -8.291888 -18.099545 -6.1353197 -0.64079976 -392.59476 0 248300 -392.59488 -392.59488 -0.7152645 -1.108731 -0.46290096 -0.57416153 -392.59488 0 248400 -392.59488 -392.59488 -0.6156479 -0.4727838 -0.11499465 -1.2591652 -392.59488 0 248500 -392.59488 -392.59488 0.019253698 0.124148 -0.17917088 0.11278397 -392.59488 0 248600 -392.59488 -392.59488 0.14974303 0.13506012 0.16754124 0.14662774 -392.59488 0 248675 -392.59488 -392.59488 0.00067501213 -0.00031502208 0.002409396 -6.9337522e-05 -392.59488 0 Loop time of 0.359699 on 1 procs for 527 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 = -392.592016824 -392.594881414 -392.594881414 Force two-norm initial, final = 0.643915 7.98605e-06 Force max component initial, final = 0.609518 2.90463e-06 Final line search alpha, max atom move = 1 2.90463e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28106 | 0.28106 | 0.28106 | 0.0 | 78.14 Neigh | 0.030107 | 0.030107 | 0.030107 | 0.0 | 8.37 Comm | 0.012794 | 0.012794 | 0.012794 | 0.0 | 3.56 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.13 Other | | 0.03517 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248675 -392.54606 -392.54606 111.03651 -87.859276 9.9370166 411.03179 -392.54606 0 248700 -392.54783 -392.54783 6.1837304 20.587796 9.1207375 -11.157342 -392.54783 0 248800 -392.548 -392.548 -2.1887703 0.98685975 -3.1036974 -4.4494732 -392.548 0 248900 -392.548 -392.548 -0.32031574 -0.2147582 -0.43601403 -0.31017501 -392.548 0 249000 -392.548 -392.548 0.00052373072 0.0036875309 -0.0052052976 0.0030889588 -392.548 0 249100 -392.548 -392.548 -5.8533563e-06 -3.7449741e-06 -7.6227472e-06 -6.1923476e-06 -392.548 0 249198 -392.548 -392.548 -3.8001196e-09 -1.1980835e-08 -4.0437522e-09 4.6242279e-09 -392.548 0 Loop time of 0.341779 on 1 procs for 523 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 = -392.546058082 -392.548003384 -392.548003384 Force two-norm initial, final = 0.525878 1.73662e-11 Force max component initial, final = 0.495542 1.44489e-11 Final line search alpha, max atom move = 1 1.44489e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28078 | 0.28078 | 0.28078 | 0.0 | 82.15 Neigh | 0.013344 | 0.013344 | 0.013344 | 0.0 | 3.90 Comm | 0.011554 | 0.011554 | 0.011554 | 0.0 | 3.38 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.13 Other | | 0.03556 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249198 -392.50759 -392.50759 97.84727 -43.364864 -0.29187386 337.19855 -392.50759 0 249200 -392.50768 -392.50768 1.5236149 22.550915 23.92758 -41.90765 -392.50768 0 249300 -392.50892 -392.50892 -0.079086266 -0.33438094 0.32214117 -0.22501903 -392.50892 0 249400 -392.50892 -392.50892 0.26574988 0.5950646 -0.11478511 0.31697016 -392.50892 0 249500 -392.50892 -392.50892 0.10914545 0.3082346 0.10228757 -0.083085837 -392.50892 0 249600 -392.50892 -392.50892 -0.011475727 0.011360366 -0.0065841669 -0.039203379 -392.50892 0 249693 -392.50892 -392.50892 -0.0011547223 0.00040605657 -0.00011808556 -0.003752138 -392.50892 0 Loop time of 0.336264 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.507589465 -392.508923552 -392.508923552 Force two-norm initial, final = 0.42595 7.29743e-06 Force max component initial, final = 0.406609 4.52423e-06 Final line search alpha, max atom move = 1 4.52423e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26692 | 0.26692 | 0.26692 | 0.0 | 79.38 Neigh | 0.023297 | 0.023297 | 0.023297 | 0.0 | 6.93 Comm | 0.011649 | 0.011649 | 0.011649 | 0.0 | 3.46 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.12 Other | | 0.0339 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249693 -392.47843 -392.47843 83.203238 -8.6722721 -4.0048485 262.28683 -392.47843 0 249700 -392.479 -392.479 4.0360178 12.736479 13.522216 -14.150642 -392.479 0 249800 -392.47925 -392.47925 0.094600109 -0.56134956 0.99292998 -0.1477801 -392.47925 0 249900 -392.47925 -392.47925 0.63149753 0.99657683 0.77950777 0.11840797 -392.47925 0 250000 -392.47925 -392.47925 0.064261162 0.22425769 0.31111266 -0.34258687 -392.47925 0 250100 -392.47925 -392.47925 0.010148485 -0.001296394 0.029035486 0.0027063641 -392.47925 0 250200 -392.47925 -392.47925 -9.0243553e-05 0.000679197 -0.0013368721 0.00038694446 -392.47925 0 250300 -392.47925 -392.47925 -5.750495e-06 -1.2591561e-05 7.4794211e-06 -1.2139346e-05 -392.47925 0 250400 -392.47925 -392.47925 -1.7377586e-07 -3.2112906e-06 1.2188111e-06 1.4711519e-06 -392.47925 0 250500 -392.47925 -392.47925 -4.0885955e-07 -3.7233444e-07 -5.0209942e-07 -3.521448e-07 -392.47925 0 250537 -392.47925 -392.47925 9.502257e-09 -5.2227206e-09 2.7113489e-08 6.6160031e-09 -392.47925 0 Loop time of 0.551836 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.478430483 -392.479246744 -392.479246744 Force two-norm initial, final = 0.328913 3.7991e-11 Force max component initial, final = 0.316334 3.27061e-11 Final line search alpha, max atom move = 1 3.27061e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45953 | 0.45953 | 0.45953 | 0.0 | 83.27 Neigh | 0.014517 | 0.014517 | 0.014517 | 0.0 | 2.63 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 3.32 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.14 Other | | 0.05853 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250537 -392.45926 -392.45926 60.125006 3.4744375 -4.3249369 181.22552 -392.45926 0 250600 -392.45964 -392.45964 0.61385173 -1.4482725 -0.29214932 3.581977 -392.45964 0 250700 -392.45965 -392.45965 0.83016828 1.5774082 0.92140154 -0.0083048837 -392.45965 0 250800 -392.45965 -392.45965 0.088071703 -0.43913896 0.79988974 -0.096535664 -392.45965 0 250900 -392.45965 -392.45965 -0.014713291 -0.054605779 0.027149294 -0.016683389 -392.45965 0 251000 -392.45965 -392.45965 -0.00026661447 0.0010177377 -0.001760593 -5.6988034e-05 -392.45965 0 251100 -392.45965 -392.45965 -5.1308686e-05 0.00040459123 -0.00052714538 -3.1371904e-05 -392.45965 0 251200 -392.45965 -392.45965 -6.7135919e-06 -6.3121466e-06 -1.0138243e-05 -3.6903864e-06 -392.45965 0 251300 -392.45965 -392.45965 -3.0556419e-08 -6.2198758e-09 -3.3240608e-08 -5.2208775e-08 -392.45965 0 251358 -392.45965 -392.45965 1.4480608e-08 1.2584708e-08 1.6430065e-08 1.4427051e-08 -392.45965 0 Loop time of 0.512757 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.459260353 -392.459649576 -392.459649576 Force two-norm initial, final = 0.226942 3.56433e-11 Force max component initial, final = 0.218603 1.98214e-11 Final line search alpha, max atom move = 1 1.98214e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43077 | 0.43077 | 0.43077 | 0.0 | 84.01 Neigh | 0.010344 | 0.010344 | 0.010344 | 0.0 | 2.02 Comm | 0.01699 | 0.01699 | 0.01699 | 0.0 | 3.31 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.14 Other | | 0.05381 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251358 -392.44984 -392.44984 29.622493 -2.791366 -3.4778295 95.136675 -392.44984 0 251400 -392.44994 -392.44994 1.4856246 -8.3149529 5.601629 7.1701978 -392.44994 0 251500 -392.44994 -392.44994 0.77517928 0.48060801 1.04921 0.79571988 -392.44994 0 251600 -392.44994 -392.44994 0.054552545 0.21154444 -0.18702533 0.13913852 -392.44994 0 251700 -392.44994 -392.44994 0.20988535 0.36022007 0.1141126 0.15532336 -392.44994 0 251800 -392.44994 -392.44994 -0.0053503234 -0.0065555876 -0.011403844 0.0019084612 -392.44994 0 251900 -392.44994 -392.44994 -0.00059382239 -0.0018081478 0.00091585522 -0.00088917456 -392.44994 0 251979 -392.44994 -392.44994 0.0016904713 0.00093564865 0.0024882213 0.0016475441 -392.44994 0 Loop time of 0.398735 on 1 procs for 621 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 = -392.449837047 -392.449942539 -392.449942539 Force two-norm initial, final = 0.118928 3.81065e-06 Force max component initial, final = 0.114772 3.00196e-06 Final line search alpha, max atom move = 1 3.00196e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33587 | 0.33587 | 0.33587 | 0.0 | 84.23 Neigh | 0.0058932 | 0.0058932 | 0.0058932 | 0.0 | 1.48 Comm | 0.013186 | 0.013186 | 0.013186 | 0.0 | 3.31 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.14 Other | | 0.04309 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13118 ave 13118 max 13118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13118 Ave neighs/atom = 113.086 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251979 -392.44966 -392.44966 3.9454134 2.2229149 -2.694802 12.308127 -392.44966 0 252000 -392.44967 -392.44967 -0.56854669 -0.94434588 -0.71138381 -0.049910389 -392.44967 0 252100 -392.44967 -392.44967 0.03321528 0.032176669 0.083435245 -0.015966074 -392.44967 0 252200 -392.44967 -392.44967 0.10369316 0.1572978 -0.023942912 0.1777246 -392.44967 0 252245 -392.44967 -392.44967 -0.00091182855 0.001333895 -0.0025755388 -0.0014938418 -392.44967 0 Loop time of 0.178639 on 1 procs for 266 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 = -392.449664223 -392.449670098 -392.449670098 Force two-norm initial, final = 0.0171237 6.97665e-06 Force max component initial, final = 0.0148492 3.10732e-06 Final line search alpha, max atom move = 1 3.10732e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15009 | 0.15009 | 0.15009 | 0.0 | 84.02 Neigh | 0.0026867 | 0.0026867 | 0.0026867 | 0.0 | 1.50 Comm | 0.0058451 | 0.0058451 | 0.0058451 | 0.0 | 3.27 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.16 Other | | 0.01969 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13106 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13106 Ave neighs/atom = 112.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252245 -392.45879 -392.45879 -22.056936 7.05874 -2.0516555 -71.177894 -392.45879 0 252300 -392.45888 -392.45888 -1.4455594 1.9622622 -3.979828 -2.3191125 -392.45888 0 252400 -392.45888 -392.45888 -0.21858932 0.42660109 -1.062202 -0.020167044 -392.45888 0 252500 -392.45888 -392.45888 -0.33993414 -0.41990447 -0.15321044 -0.4466875 -392.45888 0 252600 -392.45888 -392.45888 0.0066926731 0.065706516 -3.8420114e-05 -0.045590076 -392.45888 0 252700 -392.45888 -392.45888 0.032012926 0.01724136 0.045776322 0.033021095 -392.45888 0 252800 -392.45888 -392.45888 2.3974005e-05 0.0001671385 -0.0001496391 5.4422615e-05 -392.45888 0 252900 -392.45888 -392.45888 1.6255944e-07 -9.4679204e-08 2.7448379e-07 3.0787375e-07 -392.45888 0 253000 -392.45888 -392.45888 -1.2775124e-07 -1.0196935e-07 -1.613464e-07 -1.1993797e-07 -392.45888 0 253100 -392.45888 -392.45888 2.3959093e-09 4.4024806e-09 1.7542436e-09 1.0310035e-09 -392.45888 0 253125 -392.45888 -392.45888 2.8578665e-09 3.9153637e-09 7.7421714e-10 3.8840188e-09 -392.45888 0 Loop time of 0.559418 on 1 procs for 880 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 = -392.458793392 -392.458878156 -392.458878156 Force two-norm initial, final = 0.0909812 7.25589e-12 Force max component initial, final = 0.0858737 4.72349e-12 Final line search alpha, max atom move = 1 4.72349e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47428 | 0.47428 | 0.47428 | 0.0 | 84.78 Neigh | 0.0051587 | 0.0051587 | 0.0051587 | 0.0 | 0.92 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 3.26 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.14 Other | | 0.06076 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13106 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13106 Ave neighs/atom = 112.983 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253125 -392.47776 -392.47776 -53.348813 0.22639618 -1.5497144 -158.72312 -392.47776 0 253200 -392.47811 -392.47811 2.1042908 2.0247187 2.1478216 2.140332 -392.47811 0 253300 -392.47811 -392.47811 -0.83025745 -0.4753159 -1.0034657 -1.0119907 -392.47811 0 253400 -392.47811 -392.47811 -0.45746103 -0.9634636 -0.17876655 -0.23015294 -392.47811 0 253500 -392.47811 -392.47811 0.0097559098 -0.50202637 1.7628342 -1.2315401 -392.47811 0 253600 -392.47811 -392.47811 -0.0030175921 -0.0072808042 -0.0026214287 0.00084945663 -392.47811 0 253644 -392.47811 -392.47811 0.00013733185 -0.0064169869 0.017819383 -0.0109904 -392.47811 0 Loop time of 0.328502 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.477757943 -392.478114075 -392.478114075 Force two-norm initial, final = 0.199875 2.65592e-05 Force max component initial, final = 0.191485 2.14949e-05 Final line search alpha, max atom move = 1 2.14949e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2724 | 0.2724 | 0.2724 | 0.0 | 82.92 Neigh | 0.0099387 | 0.0099387 | 0.0099387 | 0.0 | 3.03 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 3.37 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.13 Other | | 0.03459 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13122 ave 13122 max 13122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13122 Ave neighs/atom = 113.121 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253644 -392.50689 -392.50689 -77.676351 10.300017 -2.079433 -241.24964 -392.50689 0 253700 -392.50765 -392.50765 -21.295676 -54.688372 -19.722561 10.523906 -392.50765 0 253800 -392.50767 -392.50767 0.24720146 0.69662357 0.33542879 -0.29044798 -392.50767 0 253900 -392.50767 -392.50767 0.11327192 -0.073096759 0.011857884 0.40105463 -392.50767 0 254000 -392.50767 -392.50767 -0.03555821 0.32339666 -0.18728543 -0.24278586 -392.50767 0 254100 -392.50767 -392.50767 0.0057992241 0.0087892353 0.00092690074 0.0076815362 -392.50767 0 254164 -392.50767 -392.50767 0.0067864686 0.019859694 -0.00027014124 0.0007698533 -392.50767 0 Loop time of 0.362846 on 1 procs for 520 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 = -392.506886372 -392.507672329 -392.507672329 Force two-norm initial, final = 0.303188 4.59064e-05 Force max component initial, final = 0.291014 2.39521e-05 Final line search alpha, max atom move = 1 2.39521e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29477 | 0.29477 | 0.29477 | 0.0 | 81.24 Neigh | 0.015613 | 0.015613 | 0.015613 | 0.0 | 4.30 Comm | 0.012475 | 0.012475 | 0.012475 | 0.0 | 3.44 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.13 Other | | 0.03942 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254164 -392.54569 -392.54569 -92.816679 42.167627 -5.4556536 -315.16201 -392.54569 0 254200 -392.54693 -392.54693 -6.7031861 2.2829504 16.550522 -38.943031 -392.54693 0 254300 -392.547 -392.547 -3.4629561 0.60153692 -5.9381703 -5.0522349 -392.547 0 254400 -392.547 -392.547 0.033424475 1.2137136 -1.0715071 -0.041933139 -392.547 0 254500 -392.547 -392.547 -0.87516473 -1.7831925 -0.38846558 -0.45383613 -392.547 0 254600 -392.547 -392.547 0.032361503 0.11722922 0.12560333 -0.14574805 -392.547 0 254700 -392.547 -392.547 -0.00077312757 0.00041275078 -0.00060139323 -0.0021307402 -392.547 0 254774 -392.547 -392.547 1.2313984e-05 -0.00011946098 -2.3335327e-05 0.00017973825 -392.547 0 Loop time of 0.407206 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 = -392.545688715 -392.547000605 -392.547000605 Force two-norm initial, final = 0.398418 2.71436e-07 Force max component initial, final = 0.380112 2.16793e-07 Final line search alpha, max atom move = 1 2.16793e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32005 | 0.32005 | 0.32005 | 0.0 | 78.60 Neigh | 0.030962 | 0.030962 | 0.030962 | 0.0 | 7.60 Comm | 0.01464 | 0.01464 | 0.01464 | 0.0 | 3.60 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.13 Other | | 0.04092 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254774 -392.59269 -392.59269 -103.19692 85.321005 -14.141107 -380.77066 -392.59269 0 254800 -392.59442 -392.59442 9.5936901 12.030724 40.344323 -23.593977 -392.59442 0 254900 -392.59459 -392.59459 0.14339596 -2.4922704 -2.2189432 5.1414016 -392.59459 0 255000 -392.59459 -392.59459 -0.062499801 -0.61572198 0.5729956 -0.14477303 -392.59459 0 255100 -392.59459 -392.59459 -0.39843546 -0.74242859 -0.92011955 0.46724175 -392.59459 0 255200 -392.59459 -392.59459 -0.0032398597 -0.012160293 -0.019084673 0.021525387 -392.59459 0 255300 -392.59459 -392.59459 0.00020467698 -8.0840838e-05 -0.00038159281 0.0010764646 -392.59459 0 255342 -392.59459 -392.59459 0.0009937098 0.00096828077 0.00090187525 0.0011109734 -392.59459 0 Loop time of 0.362243 on 1 procs for 568 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.592687604 -392.594593175 -392.594593175 Force two-norm initial, final = 0.488108 2.26646e-06 Force max component initial, final = 0.459155 1.33982e-06 Final line search alpha, max atom move = 1 1.33982e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2923 | 0.2923 | 0.2923 | 0.0 | 80.69 Neigh | 0.019721 | 0.019721 | 0.019721 | 0.0 | 5.44 Comm | 0.012594 | 0.012594 | 0.012594 | 0.0 | 3.48 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.13 Other | | 0.03704 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255342 -392.64609 -392.64609 -125.72142 99.97691 -28.807143 -448.33401 -392.64609 0 255400 -392.6487 -392.6487 -12.111846 -23.12389 7.3597121 -20.571361 -392.6487 0 255500 -392.64878 -392.64878 -0.57928 -0.88142894 -0.39743817 -0.4589729 -392.64878 0 255600 -392.64878 -392.64878 -0.60042693 0.1364526 -1.726532 -0.21120137 -392.64878 0 255700 -392.64878 -392.64878 -0.21876779 0.17683038 -0.52732455 -0.3058092 -392.64878 0 255800 -392.64878 -392.64878 0.70493898 0.80236997 0.64582582 0.66662115 -392.64878 0 255900 -392.64878 -392.64878 -0.0087559987 -0.0072364059 -0.024155382 0.0051237914 -392.64878 0 256000 -392.64878 -392.64878 -0.00078542148 -0.00040860046 -0.0005050468 -0.0014426172 -392.64878 0 256082 -392.64878 -392.64878 2.4061655e-05 6.8614059e-06 2.6961898e-05 3.8361662e-05 -392.64878 0 Loop time of 0.516055 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.646090458 -392.648777343 -392.648777343 Force two-norm initial, final = 0.57486 3.80031e-07 Force max component initial, final = 0.540513 9.91233e-08 Final line search alpha, max atom move = 1 9.91233e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41836 | 0.41836 | 0.41836 | 0.0 | 81.07 Neigh | 0.023037 | 0.023037 | 0.023037 | 0.0 | 4.46 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 3.49 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.15 Other | | 0.05575 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256082 -392.70583 -392.70583 -172.87598 53.258748 -38.895534 -532.99115 -392.70583 0 256100 -392.70912 -392.70912 12.392146 -7.6186279 113.05995 -68.264881 -392.70912 0 256200 -392.70961 -392.70961 -0.51058625 -0.25409052 -1.4897768 0.21210859 -392.70961 0 256300 -392.70962 -392.70962 -0.89153913 0.14128349 -2.9489871 0.13308623 -392.70962 0 256400 -392.70962 -392.70962 0.023378127 0.17387484 -0.11394313 0.010202673 -392.70962 0 256500 -392.70962 -392.70962 -0.19608846 0.21132657 -0.63119195 -0.16839999 -392.70962 0 256600 -392.70962 -392.70962 -0.0061268624 -0.055371915 -0.0077299495 0.044721278 -392.70962 0 256700 -392.70962 -392.70962 0.014222464 0.031174786 -0.058662441 0.070155047 -392.70962 0 256800 -392.70962 -392.70962 0.017786379 0.01940245 0.016405563 0.017551125 -392.70962 0 256900 -392.70962 -392.70962 0.0020186406 0.0022640357 7.1799636e-08 0.0037918143 -392.70962 0 256924 -392.70962 -392.70962 1.7168607e-06 3.4841858e-05 -3.6249174e-05 6.557899e-06 -392.70962 0 Loop time of 0.555329 on 1 procs for 842 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 = -392.705829258 -392.709615911 -392.709615911 Force two-norm initial, final = 0.670666 7.28156e-08 Force max component initial, final = 0.64241 4.36777e-08 Final line search alpha, max atom move = 1 4.36777e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45288 | 0.45288 | 0.45288 | 0.0 | 81.55 Neigh | 0.023251 | 0.023251 | 0.023251 | 0.0 | 4.19 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 3.48 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.14 Other | | 0.05894 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256924 -392.77255 -392.77255 -205.19719 25.509165 -39.231948 -601.86879 -392.77255 0 257000 -392.77715 -392.77715 37.919256 7.8651867 71.663175 34.229408 -392.77715 0 257100 -392.77724 -392.77724 0.88435643 0.98362314 0.94000215 0.72944401 -392.77724 0 257200 -392.77724 -392.77724 0.45872274 0.26800055 0.87067251 0.23749515 -392.77724 0 257300 -392.77724 -392.77724 0.28109515 0.28990344 1.0687973 -0.51541534 -392.77724 0 257400 -392.77724 -392.77724 0.31663244 0.20424147 0.58362048 0.16203535 -392.77724 0 257500 -392.77724 -392.77724 0.16585417 0.049411981 0.18050897 0.26764155 -392.77724 0 257600 -392.77724 -392.77724 0.0069542355 -0.0099956552 0.025983772 0.0048745898 -392.77724 0 257700 -392.77724 -392.77724 0.0015552283 0.0027807133 0.0009433088 0.0009416629 -392.77724 0 257800 -392.77724 -392.77724 6.5554038e-07 -2.6674915e-06 2.2095541e-06 2.4245585e-06 -392.77724 0 257807 -392.77724 -392.77724 7.4269361e-06 5.8067429e-05 -3.7422219e-06 -3.2044398e-05 -392.77724 0 Loop time of 0.595488 on 1 procs for 883 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.772554945 -392.777241432 -392.777241432 Force two-norm initial, final = 0.752773 9.55517e-08 Force max component initial, final = 0.725181 6.99259e-08 Final line search alpha, max atom move = 1 6.99259e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48561 | 0.48561 | 0.48561 | 0.0 | 81.55 Neigh | 0.024173 | 0.024173 | 0.024173 | 0.0 | 4.06 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 3.47 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.14 Other | | 0.06405 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257807 -392.84463 -392.84463 -217.76577 14.39379 -33.562052 -634.12904 -392.84463 0 257900 -392.84967 -392.84967 4.5269613 3.6349255 3.8655178 6.0804407 -392.84967 0 258000 -392.8497 -392.8497 1.5586972 -0.77645027 2.8973598 2.555182 -392.8497 0 258100 -392.8497 -392.8497 0.078640735 0.075819721 0.0035961037 0.15650638 -392.8497 0 258200 -392.8497 -392.8497 0.052144061 -0.023364062 0.021385619 0.15841063 -392.8497 0 258300 -392.8497 -392.8497 0.00054385201 0.00063821373 0.00045871725 0.00053462504 -392.8497 0 258400 -392.8497 -392.8497 1.4447719e-07 1.1966257e-07 4.5321486e-07 -1.3944585e-07 -392.8497 0 258446 -392.8497 -392.8497 3.2848442e-06 1.1279373e-06 6.4927315e-06 2.2338638e-06 -392.8497 0 Loop time of 0.439108 on 1 procs for 639 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 = -392.84462613 -392.849700398 -392.849700398 Force two-norm initial, final = 0.791428 8.44485e-09 Force max component initial, final = 0.763757 7.81712e-09 Final line search alpha, max atom move = 1 7.81712e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34394 | 0.34394 | 0.34394 | 0.0 | 78.33 Neigh | 0.033079 | 0.033079 | 0.033079 | 0.0 | 7.53 Comm | 0.015866 | 0.015866 | 0.015866 | 0.0 | 3.61 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.13 Other | | 0.04555 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258446 -392.91786 -392.91786 -204.60153 15.491266 -16.788379 -612.50748 -392.91786 0 258500 -392.92242 -392.92242 2.4468313 -0.57927916 -0.46808423 8.3878573 -392.92242 0 258600 -392.92252 -392.92252 1.2102515 0.46196269 1.4480891 1.7207026 -392.92252 0 258700 -392.92252 -392.92252 0.69267021 0.56640579 0.98824832 0.52335653 -392.92252 0 258800 -392.92252 -392.92252 -0.0075821246 0.014596398 -0.069394365 0.032051592 -392.92252 0 258900 -392.92252 -392.92252 0.020759404 0.02069947 0.02535071 0.016228033 -392.92252 0 259000 -392.92252 -392.92252 -0.0017731757 -0.0033511005 0.013166628 -0.015135055 -392.92252 0 259100 -392.92252 -392.92252 -0.0004263825 -0.00029469694 -0.00043379614 -0.00055065443 -392.92252 0 259200 -392.92252 -392.92252 6.3981899e-07 6.494009e-07 9.4476298e-07 3.2529308e-07 -392.92252 0 259299 -392.92252 -392.92252 1.8024628e-09 -6.7661282e-08 2.1298955e-08 5.1769715e-08 -392.92252 0 Loop time of 0.559268 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.917864036 -392.92252218 -392.92252218 Force two-norm initial, final = 0.763874 1.06411e-10 Force max component initial, final = 0.737433 8.14178e-11 Final line search alpha, max atom move = 1 8.14178e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45701 | 0.45701 | 0.45701 | 0.0 | 81.72 Neigh | 0.022074 | 0.022074 | 0.022074 | 0.0 | 3.95 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 3.46 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.14 Other | | 0.05993 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259299 -392.98543 -392.98543 -167.61968 16.929571 11.210765 -530.99937 -392.98543 0 259300 -392.98558 -392.98558 142.72157 203.00002 195.84239 29.322308 -392.98558 0 259400 -392.98891 -392.98891 4.8346028 -15.799458 11.119188 19.184079 -392.98891 0 259500 -392.98892 -392.98892 0.32914845 -1.2599974 1.9739829 0.2734598 -392.98892 0 259600 -392.98892 -392.98892 -0.055349522 -0.015055329 -0.04009842 -0.11089482 -392.98892 0 259700 -392.98892 -392.98892 -0.00045964111 0.0061791535 0.023478524 -0.031036601 -392.98892 0 259800 -392.98892 -392.98892 2.2486648e-05 -3.1071521e-05 0.00027653383 -0.00017800236 -392.98892 0 259900 -392.98892 -392.98892 1.6421152e-06 1.3349576e-06 1.9917699e-06 1.5996182e-06 -392.98892 0 260000 -392.98892 -392.98892 -3.8134085e-08 -6.243444e-08 -9.8947037e-08 4.6979221e-08 -392.98892 0 260032 -392.98892 -392.98892 -3.3544548e-09 6.7376065e-10 -3.5971044e-09 -7.1400207e-09 -392.98892 0 Loop time of 0.490742 on 1 procs for 733 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.985429778 -392.988922379 -392.988922379 Force two-norm initial, final = 0.663017 1.29921e-11 Force max component initial, final = 0.639088 8.59518e-12 Final line search alpha, max atom move = 1 8.59518e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39261 | 0.39261 | 0.39261 | 0.0 | 80.00 Neigh | 0.028009 | 0.028009 | 0.028009 | 0.0 | 5.71 Comm | 0.017352 | 0.017352 | 0.017352 | 0.0 | 3.54 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.14 Other | | 0.05195 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260032 -393.03969 -393.03969 -127.14432 -11.909724 35.265304 -404.78853 -393.03969 0 260100 -393.04172 -393.04172 13.97364 9.1126017 12.784548 20.023771 -393.04172 0 260200 -393.04177 -393.04177 -1.6186333 -3.1509329 -0.70018823 -1.0047789 -393.04177 0 260300 -393.04177 -393.04177 -0.16528683 -0.025743279 -0.048334894 -0.42178233 -393.04177 0 260400 -393.04177 -393.04177 0.021481296 0.023346146 0.020468901 0.020628842 -393.04177 0 260500 -393.04177 -393.04177 -3.4816838e-06 4.2212654e-05 -5.6801915e-05 4.1442093e-06 -393.04177 0 260600 -393.04177 -393.04177 -1.2452567e-06 -8.8676426e-07 -1.6159143e-06 -1.2330914e-06 -393.04177 0 260643 -393.04177 -393.04177 -2.1926489e-08 -3.0084197e-08 -2.3670582e-08 -1.2024688e-08 -393.04177 0 Loop time of 0.413331 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.0396925 -393.041770572 -393.041770572 Force two-norm initial, final = 0.508301 4.96154e-11 Force max component initial, final = 0.487064 3.61887e-11 Final line search alpha, max atom move = 1 3.61887e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31948 | 0.31948 | 0.31948 | 0.0 | 77.29 Neigh | 0.035996 | 0.035996 | 0.035996 | 0.0 | 8.71 Comm | 0.015142 | 0.015142 | 0.015142 | 0.0 | 3.66 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.12 Other | | 0.04207 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13210 ave 13210 max 13210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13210 Ave neighs/atom = 113.879 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260643 -393.07543 -393.07543 -93.620325 -75.852758 50.000218 -255.00844 -393.07543 0 260700 -393.0763 -393.0763 6.5536005 2.4996008 10.33449 6.8267108 -393.0763 0 260800 -393.07632 -393.07632 -0.29388936 -0.45591783 -0.5198866 0.094136355 -393.07632 0 260900 -393.07632 -393.07632 -0.51712154 -1.2093289 -1.1183359 0.77630021 -393.07632 0 261000 -393.07632 -393.07632 -0.1848884 0.026141382 -0.31476469 -0.26604191 -393.07632 0 261100 -393.07632 -393.07632 -0.079691636 -0.049758588 -0.10047535 -0.088840975 -393.07632 0 261200 -393.07632 -393.07632 -0.009999267 -0.014742965 0.0071058857 -0.022360722 -393.07632 0 261300 -393.07632 -393.07632 -8.5118885e-05 7.2168292e-05 -0.00015185679 -0.00017566816 -393.07632 0 261400 -393.07632 -393.07632 -3.132956e-08 -7.9679129e-06 9.5494233e-06 -1.675499e-06 -393.07632 0 261454 -393.07632 -393.07632 -2.3673032e-07 -1.3371921e-07 -2.725027e-07 -3.0396904e-07 -393.07632 0 Loop time of 0.49536 on 1 procs for 811 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 = -393.075428575 -393.076319341 -393.076319341 Force two-norm initial, final = 0.338722 5.17457e-10 Force max component initial, final = 0.306787 3.65716e-10 Final line search alpha, max atom move = 1 3.65716e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40911 | 0.40911 | 0.40911 | 0.0 | 82.59 Neigh | 0.015413 | 0.015413 | 0.015413 | 0.0 | 3.11 Comm | 0.01701 | 0.01701 | 0.01701 | 0.0 | 3.43 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.13 Other | | 0.05302 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13210 ave 13210 max 13210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13210 Ave neighs/atom = 113.879 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261454 -393.09041 -393.09041 -42.940797 -118.16164 75.854246 -86.514994 -393.09041 0 261500 -393.09057 -393.09057 -0.41494056 -0.44756722 4.3876761 -5.1849305 -393.09057 0 261600 -393.09057 -393.09057 -1.2805246 -1.4652388 -1.4904483 -0.88588666 -393.09057 0 261700 -393.09057 -393.09057 -0.0064704532 -0.0074775138 -0.0015200986 -0.010413747 -393.09057 0 261800 -393.09057 -393.09057 8.9367995e-05 -0.0011270986 0.0024709843 -0.0010757817 -393.09057 0 261846 -393.09057 -393.09057 5.3794672e-06 -0.00044274805 0.00046277105 -3.8845976e-06 -393.09057 0 Loop time of 0.246026 on 1 procs for 392 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 = -393.09040505 -393.090568701 -393.090568701 Force two-norm initial, final = 0.202348 7.73559e-07 Force max component initial, final = 0.142136 5.5656e-07 Final line search alpha, max atom move = 1 5.5656e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20365 | 0.20365 | 0.20365 | 0.0 | 82.78 Neigh | 0.0072308 | 0.0072308 | 0.0072308 | 0.0 | 2.94 Comm | 0.0083935 | 0.0083935 | 0.0083935 | 0.0 | 3.41 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.13 Other | | 0.02635 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13196 ave 13196 max 13196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13196 Ave neighs/atom = 113.759 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261846 -393.08507 -393.08507 5.686328 -151.43794 103.05607 65.440852 -393.08507 0 261900 -393.08515 -393.08515 -0.17682004 -0.33206433 -0.22895691 0.030561126 -393.08515 0 262000 -393.08515 -393.08515 -0.27487448 -0.42293975 -0.24442473 -0.15725895 -393.08515 0 262100 -393.08515 -393.08515 -0.14968529 -0.19482489 -0.14064987 -0.11358112 -393.08515 0 262200 -393.08515 -393.08515 -1.6639069 -1.9032043 -1.1367178 -1.9517986 -393.08515 0 262300 -393.08515 -393.08515 -0.0079269401 -0.0074250307 -0.0070490383 -0.0093067512 -393.08515 0 262400 -393.08515 -393.08515 -0.0044010476 -0.0036844586 -0.0043303685 -0.0051883155 -393.08515 0 262493 -393.08515 -393.08515 -8.8258638e-06 -4.975568e-05 -5.9017517e-06 2.917984e-05 -393.08515 0 Loop time of 0.414283 on 1 procs for 647 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 = -393.085065262 -393.085153436 -393.085153436 Force two-norm initial, final = 0.235062 1.27881e-07 Force max component initial, final = 0.182155 5.98618e-08 Final line search alpha, max atom move = 1 5.98618e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34889 | 0.34889 | 0.34889 | 0.0 | 84.21 Neigh | 0.0052912 | 0.0052912 | 0.0052912 | 0.0 | 1.28 Comm | 0.013834 | 0.013834 | 0.013834 | 0.0 | 3.34 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.14 Other | | 0.04557 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262493 -393.06242 -393.06242 37.104782 -188.34593 122.26276 177.39751 -393.06242 0 262500 -393.06275 -393.06275 -6.8483062 -5.3816703 -2.8338993 -12.329349 -393.06275 0 262600 -393.06286 -393.06286 3.108151 0.25472159 1.8064083 7.263323 -393.06286 0 262700 -393.06286 -393.06286 1.2626426 0.35265891 2.0886524 1.3466164 -393.06286 0 262800 -393.06286 -393.06286 0.86367948 1.3963807 0.26368928 0.9309685 -393.06286 0 262900 -393.06286 -393.06286 -0.14079948 0.22490841 -0.29886994 -0.34843691 -393.06286 0 263000 -393.06286 -393.06286 -0.28865614 -0.28901529 -0.52465658 -0.052296547 -393.06286 0 263100 -393.06286 -393.06286 -0.014924131 -0.16105984 -0.10857294 0.22486039 -393.06286 0 263200 -393.06286 -393.06286 -0.0048114556 -0.089961472 0.23004858 -0.15452147 -393.06286 0 263300 -393.06286 -393.06286 0.00054864943 0.00059789566 0.00075918672 0.00028886591 -393.06286 0 263400 -393.06286 -393.06286 3.5263667e-05 1.7577669e-05 5.0729833e-05 3.7483499e-05 -393.06286 0 263436 -393.06286 -393.06286 5.5345651e-07 -6.6267266e-06 3.0857448e-06 5.2013513e-06 -393.06286 0 Loop time of 0.580353 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.062419607 -393.062861433 -393.062861433 Force two-norm initial, final = 0.34986 1.08341e-08 Force max component initial, final = 0.22655 7.97366e-09 Final line search alpha, max atom move = 1 7.97366e-09 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48451 | 0.48451 | 0.48451 | 0.0 | 83.49 Neigh | 0.013536 | 0.013536 | 0.013536 | 0.0 | 2.33 Comm | 0.019577 | 0.019577 | 0.019577 | 0.0 | 3.37 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.13 Other | | 0.06181 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263436 -393.02691 -393.02691 88.907792 16.730245 -8.1353794 258.12851 -393.02691 0 263500 -393.02776 -393.02776 -1.9403199 -6.0862272 10.116123 -9.8508552 -393.02776 0 263600 -393.02777 -393.02777 -5.5234707e-05 0.092467091 0.046682086 -0.13931488 -393.02777 0 263700 -393.02777 -393.02777 0.009809031 -0.064428342 0.011522204 0.082333231 -393.02777 0 263800 -393.02777 -393.02777 1.0223116e-05 5.689421e-05 6.3896785e-05 -9.0121647e-05 -393.02777 0 263900 -393.02777 -393.02777 5.5390402e-08 5.6384743e-07 -5.1033265e-07 1.1265642e-07 -393.02777 0 263919 -393.02777 -393.02777 -1.8076069e-09 8.7220716e-09 2.230932e-09 -1.6375824e-08 -393.02777 0 Loop time of 0.299773 on 1 procs for 483 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026905705 -393.027769165 -393.027769165 Force two-norm initial, final = 0.325282 3.47426e-11 Force max component initial, final = 0.310502 1.96967e-11 Final line search alpha, max atom move = 1 1.96967e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24611 | 0.24611 | 0.24611 | 0.0 | 82.10 Neigh | 0.01257 | 0.01257 | 0.01257 | 0.0 | 4.19 Comm | 0.01016 | 0.01016 | 0.01016 | 0.0 | 3.39 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.15 Other | | 0.03039 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263919 -392.987 -392.987 95.313163 -159.43798 120.04251 325.33496 -392.987 0 264000 -392.98831 -392.98831 0.016151461 2.2345554 -1.4662754 -0.71982556 -392.98831 0 264100 -392.98832 -392.98832 -1.3323858 -2.8651689 -0.20909901 -0.92288951 -392.98832 0 264200 -392.98832 -392.98832 -0.43269175 -0.42150227 0.17885305 -1.055426 -392.98832 0 264300 -392.98832 -392.98832 -0.024811885 0.11232018 -0.040542782 -0.14621305 -392.98832 0 264400 -392.98832 -392.98832 -0.012561555 -0.012892822 -0.0081467992 -0.016645045 -392.98832 0 264500 -392.98832 -392.98832 -0.00093436827 -0.00012790056 -0.0019273983 -0.00074780599 -392.98832 0 264600 -392.98832 -392.98832 -7.7251931e-06 -1.7889723e-05 -1.2421758e-05 7.1359017e-06 -392.98832 0 264700 -392.98832 -392.98832 -4.8553813e-08 5.6657341e-07 -3.7604151e-07 -3.3619334e-07 -392.98832 0 264800 -392.98832 -392.98832 -1.267941e-08 -9.7693416e-09 7.9019582e-09 -3.6170847e-08 -392.98832 0 264809 -392.98832 -392.98832 3.1877938e-08 9.3125734e-08 4.4592693e-08 -4.2084614e-08 -392.98832 0 Loop time of 0.54699 on 1 procs for 890 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.987002379 -392.988322684 -392.988322684 Force two-norm initial, final = 0.472846 1.39002e-10 Force max component initial, final = 0.391391 1.1208e-10 Final line search alpha, max atom move = 1 1.1208e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45325 | 0.45325 | 0.45325 | 0.0 | 82.86 Neigh | 0.018879 | 0.018879 | 0.018879 | 0.0 | 3.45 Comm | 0.018705 | 0.018705 | 0.018705 | 0.0 | 3.42 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.14 Other | | 0.05525 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264809 -392.943 -392.943 121.40701 -136.21897 130.46818 369.97181 -392.943 0 264900 -392.94467 -392.94467 -16.1771 -9.7562005 -7.8257571 -30.949343 -392.94467 0 265000 -392.94468 -392.94468 -0.4349465 -0.64000531 -0.39807545 -0.26675876 -392.94468 0 265100 -392.94468 -392.94468 -0.246422 0.14498697 -0.54461106 -0.33964193 -392.94468 0 265200 -392.94468 -392.94468 -0.081151716 -0.046762563 -0.19288932 -0.0038032615 -392.94468 0 265300 -392.94468 -392.94468 -0.026905992 -0.039015422 -0.021621035 -0.02008152 -392.94468 0 265400 -392.94468 -392.94468 -0.0097840115 -0.0046064263 -0.02788995 0.0031443412 -392.94468 0 265500 -392.94468 -392.94468 -0.020823912 0.027167597 0.014709406 -0.10434874 -392.94468 0 265600 -392.94468 -392.94468 -4.5437041e-06 -0.00012674127 0.00011904152 -5.9313641e-06 -392.94468 0 265700 -392.94468 -392.94468 -2.3860309e-08 5.514949e-07 2.8433539e-06 -3.4664297e-06 -392.94468 0 265800 -392.94468 -392.94468 -9.1359808e-09 -4.8603705e-10 -6.331782e-08 3.6395915e-08 -392.94468 0 265874 -392.94468 -392.94468 1.1064032e-08 1.1425792e-08 1.2172048e-08 9.5942581e-09 -392.94468 0 Loop time of 0.63964 on 1 procs for 1065 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.943004956 -392.944683268 -392.944683268 Force two-norm initial, final = 0.515747 2.41092e-11 Force max component initial, final = 0.445152 1.46463e-11 Final line search alpha, max atom move = 1 1.46463e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53605 | 0.53605 | 0.53605 | 0.0 | 83.81 Neigh | 0.016567 | 0.016567 | 0.016567 | 0.0 | 2.59 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 3.29 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.13 Other | | 0.0649 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265874 -392.89947 -392.89947 127.82527 -119.92368 128.3398 375.05968 -392.89947 0 265900 -392.90103 -392.90103 51.396341 40.436354 43.028263 70.724404 -392.90103 0 266000 -392.90116 -392.90116 -0.067935947 0.84980575 -0.78898046 -0.26463313 -392.90116 0 266100 -392.90116 -392.90116 -0.32438411 -0.87268396 -0.18597772 0.085509351 -392.90116 0 266200 -392.90116 -392.90116 -0.73750692 -1.1619032 -1.0883595 0.037741952 -392.90116 0 266300 -392.90116 -392.90116 -0.0074033926 -0.039805817 0.015161518 0.0024341209 -392.90116 0 266400 -392.90116 -392.90116 -0.0019175447 -0.0050164945 0.019562644 -0.020298783 -392.90116 0 266500 -392.90116 -392.90116 -0.0019347463 -0.013990639 0.010237529 -0.002051128 -392.90116 0 266600 -392.90116 -392.90116 0.00056588135 -5.1006775e-05 -4.1163035e-05 0.0017898139 -392.90116 0 266700 -392.90116 -392.90116 -2.7487041e-08 1.222818e-08 -5.3754974e-09 -8.9313806e-08 -392.90116 0 266792 -392.90116 -392.90116 8.8276657e-10 4.5830297e-10 2.2847044e-09 -9.470767e-11 -392.90116 0 Loop time of 0.597645 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.899472297 -392.901157128 -392.901157128 Force two-norm initial, final = 0.51441 7.52597e-12 Force max component initial, final = 0.451355 2.74971e-12 Final line search alpha, max atom move = 1 2.74971e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49641 | 0.49641 | 0.49641 | 0.0 | 83.06 Neigh | 0.018839 | 0.018839 | 0.018839 | 0.0 | 3.15 Comm | 0.019658 | 0.019658 | 0.019658 | 0.0 | 3.29 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.14 Other | | 0.06176 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266792 -392.86009 -392.86009 127.54454 -73.785967 112.48671 343.93286 -392.86009 0 266800 -392.86108 -392.86108 -29.432009 -32.604128 -6.0723459 -49.619553 -392.86108 0 266900 -392.8615 -392.8615 1.4047343 3.776737 -1.0499213 1.4873871 -392.8615 0 267000 -392.8615 -392.8615 1.4511339 1.7310082 0.2900904 2.3323029 -392.8615 0 267100 -392.8615 -392.8615 1.3444918 1.0214923 0.90469315 2.10729 -392.8615 0 267200 -392.86151 -392.86151 0.20633842 -0.07535892 0.0012023258 0.69317187 -392.86151 0 267300 -392.86151 -392.86151 0.26194087 0.24961533 0.0070715723 0.52913571 -392.86151 0 267400 -392.86151 -392.86151 0.11830843 -0.030964359 0.3568638 0.029025859 -392.86151 0 267500 -392.86151 -392.86151 0.010094026 0.0095052975 0.010583794 0.010192987 -392.86151 0 267600 -392.86151 -392.86151 -8.4268152e-06 -3.5496048e-05 -7.853998e-05 8.8755582e-05 -392.86151 0 267679 -392.86151 -392.86151 2.058136e-06 1.9880402e-06 1.9521556e-06 2.2342122e-06 -392.86151 0 Loop time of 0.545533 on 1 procs for 887 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.860088983 -392.861506986 -392.861506986 Force two-norm initial, final = 0.459723 4.3032e-09 Force max component initial, final = 0.413976 2.68904e-09 Final line search alpha, max atom move = 1 2.68904e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45408 | 0.45408 | 0.45408 | 0.0 | 83.24 Neigh | 0.018054 | 0.018054 | 0.018054 | 0.0 | 3.31 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 3.27 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.14 Other | | 0.05462 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267679 -392.82769 -392.82769 103.38493 -46.068367 80.94266 275.28049 -392.82769 0 267700 -392.82852 -392.82852 -21.425549 -23.242386 5.261344 -46.295604 -392.82852 0 267800 -392.82863 -392.82863 -4.7843796 -11.451886 4.4738072 -7.3750603 -392.82863 0 267900 -392.82863 -392.82863 -0.0071246336 0.003378801 -0.037448324 0.012695622 -392.82863 0 268000 -392.82863 -392.82863 -0.0014889936 -0.0031119403 -0.0013010669 -5.3973602e-05 -392.82863 0 268100 -392.82863 -392.82863 -0.00037395741 -0.0002619382 -0.00048685803 -0.00037307601 -392.82863 0 268200 -392.82863 -392.82863 -4.0993947e-08 -4.386795e-08 -6.6590379e-08 -1.2523512e-08 -392.82863 0 268250 -392.82863 -392.82863 9.4283176e-10 -5.5974973e-10 2.1724e-09 1.215845e-09 -392.82863 0 Loop time of 0.391499 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.827690064 -392.828631774 -392.828631774 Force two-norm initial, final = 0.362772 5.46728e-12 Force max component initial, final = 0.331408 2.61566e-12 Final line search alpha, max atom move = 1 2.61566e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3214 | 0.3214 | 0.3214 | 0.0 | 82.09 Neigh | 0.016266 | 0.016266 | 0.016266 | 0.0 | 4.15 Comm | 0.013157 | 0.013157 | 0.013157 | 0.0 | 3.36 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.13 Other | | 0.04007 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 45 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268250 -392.80374 -392.80374 77.438634 -24.004373 54.025218 202.29506 -392.80374 0 268300 -392.80424 -392.80424 10.623091 16.283527 11.875451 3.710296 -392.80424 0 268400 -392.80426 -392.80426 0.070811802 -0.031861477 -0.0053719607 0.24966885 -392.80426 0 268500 -392.80426 -392.80426 0.17265696 0.2549032 0.20145166 0.061616007 -392.80426 0 268590 -392.80426 -392.80426 0.0056050511 -0.0025264952 0.0074157714 0.011925877 -392.80426 0 Loop time of 0.248533 on 1 procs for 340 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.803738787 -392.804257807 -392.804257807 Force two-norm initial, final = 0.263453 2.31003e-05 Force max component initial, final = 0.243581 1.43594e-05 Final line search alpha, max atom move = 1 1.43594e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19681 | 0.19681 | 0.19681 | 0.0 | 79.19 Neigh | 0.017397 | 0.017397 | 0.017397 | 0.0 | 7.00 Comm | 0.0086095 | 0.0086095 | 0.0086095 | 0.0 | 3.46 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.14 Other | | 0.02531 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13139 Ave neighs/atom = 113.267 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268590 -392.7889 -392.7889 49.09359 -11.921908 32.824148 126.37853 -392.7889 0 268600 -392.78907 -392.78907 -8.4806413 -33.284319 6.1800263 1.6623687 -392.78907 0 268700 -392.78911 -392.78911 0.010369387 -0.57212733 0.67202235 -0.068786854 -392.78911 0 268800 -392.78911 -392.78911 0.04840798 -0.73132242 0.64616385 0.23038252 -392.78911 0 268900 -392.78911 -392.78911 0.57628557 0.75322844 0.20952179 0.76610649 -392.78911 0 269000 -392.78911 -392.78911 0.1937871 0.1701681 0.25153052 0.15966267 -392.78911 0 269073 -392.78911 -392.78911 -0.0082966188 -0.011070952 -0.0002042176 -0.013614687 -392.78911 0 Loop time of 0.323417 on 1 procs for 483 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.788901551 -392.789105482 -392.789105482 Force two-norm initial, final = 0.163826 2.95401e-05 Force max component initial, final = 0.15219 1.63951e-05 Final line search alpha, max atom move = 1 1.63951e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27076 | 0.27076 | 0.27076 | 0.0 | 83.72 Neigh | 0.0075605 | 0.0075605 | 0.0075605 | 0.0 | 2.34 Comm | 0.010684 | 0.010684 | 0.010684 | 0.0 | 3.30 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.14 Other | | 0.03385 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269073 -392.783 -392.783 16.251395 -8.8146267 10.929668 46.639145 -392.783 0 269100 -392.78303 -392.78303 -0.81911929 0.36008196 -0.7972024 -2.0202374 -392.78303 0 269200 -392.78303 -392.78303 0.19375718 0.54433099 0.16809665 -0.13115608 -392.78303 0 269300 -392.78303 -392.78303 -0.22220962 0.68965829 -0.96135644 -0.3949307 -392.78303 0 269400 -392.78303 -392.78303 -0.29483976 -0.7931645 0.14808883 -0.23944362 -392.78303 0 269500 -392.78303 -392.78303 -0.0060625078 -0.01558172 -0.0026275283 2.1724375e-05 -392.78303 0 269600 -392.78303 -392.78303 -0.0018689397 -0.0015183324 -0.00021762019 -0.0038708664 -392.78303 0 269700 -392.78303 -392.78303 8.0593045e-06 5.0834823e-06 1.1975889e-05 7.1185421e-06 -392.78303 0 269725 -392.78303 -392.78303 -2.2764633e-07 -4.1324461e-06 3.6168946e-07 3.0878176e-06 -392.78303 0 Loop time of 0.406789 on 1 procs for 652 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.783003021 -392.783032409 -392.783032409 Force two-norm initial, final = 0.0608056 6.35648e-09 Force max component initial, final = 0.0561694 4.97707e-09 Final line search alpha, max atom move = 1 4.97707e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34858 | 0.34858 | 0.34858 | 0.0 | 85.69 Neigh | 0.0019412 | 0.0019412 | 0.0019412 | 0.0 | 0.48 Comm | 0.012813 | 0.012813 | 0.012813 | 0.0 | 3.15 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.15 Other | | 0.0427 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269725 -392.78584 -392.78584 -10.183393 9.6061488 -10.519495 -29.636833 -392.78584 0 269800 -392.78586 -392.78586 2.6911769 2.531809 0.8641194 4.6776022 -392.78586 0 269900 -392.78586 -392.78586 0.11322082 0.050492261 0.19190785 0.097262331 -392.78586 0 269971 -392.78586 -392.78586 -0.0096954702 -0.014402242 -0.0025163199 -0.012167849 -392.78586 0 Loop time of 0.150031 on 1 procs for 246 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.785841256 -392.785864044 -392.785864044 Force two-norm initial, final = 0.0424541 3.14187e-05 Force max component initial, final = 0.0356938 1.73451e-05 Final line search alpha, max atom move = 1 1.73451e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12643 | 0.12643 | 0.12643 | 0.0 | 84.27 Neigh | 0.0034895 | 0.0034895 | 0.0034895 | 0.0 | 2.33 Comm | 0.0048673 | 0.0048673 | 0.0048673 | 0.0 | 3.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.12 Other | | 0.01504 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269971 -392.7977 -392.7977 -43.02852 12.032745 -31.977874 -109.14043 -392.7977 0 270000 -392.79787 -392.79787 4.0228904 5.9931362 4.4633781 1.6121569 -392.79787 0 270100 -392.79789 -392.79789 1.9757357 1.3231353 1.2497139 3.3543578 -392.79789 0 270200 -392.79789 -392.79789 -0.31211653 0.72166908 -0.98480089 -0.67321777 -392.79789 0 270300 -392.79789 -392.79789 -0.094787536 0.1117983 -0.42952033 0.033359425 -392.79789 0 270400 -392.79789 -392.79789 0.091535193 0.027129949 0.057777372 0.18969826 -392.79789 0 270500 -392.79789 -392.79789 0.1109013 0.13269568 0.2257268 -0.025718572 -392.79789 0 270600 -392.79789 -392.79789 0.0029199426 0.002475528 0.0085940476 -0.0023097479 -392.79789 0 270700 -392.79789 -392.79789 0.0088797874 0.0043936059 -0.002227801 0.024473557 -392.79789 0 270701 -392.79789 -392.79789 -0.0003242494 0.0045388463 -0.0042868427 -0.0012247519 -392.79789 0 Loop time of 0.458924 on 1 procs for 730 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.797698844 -392.797886522 -392.797886522 Force two-norm initial, final = 0.144005 8.16204e-06 Force max component initial, final = 0.131443 5.46582e-06 Final line search alpha, max atom move = 1 5.46582e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38858 | 0.38858 | 0.38858 | 0.0 | 84.67 Neigh | 0.0081422 | 0.0081422 | 0.0081422 | 0.0 | 1.77 Comm | 0.014699 | 0.014699 | 0.014699 | 0.0 | 3.20 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.14 Other | | 0.04673 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270701 -392.81882 -392.81882 -70.878079 22.962147 -52.565659 -183.03073 -392.81882 0 270800 -392.8193 -392.8193 -0.18372891 -2.1182281 4.1672008 -2.6001594 -392.8193 0 270900 -392.81931 -392.81931 -0.21171588 -0.79084464 1.3893841 -1.2336871 -392.81931 0 271000 -392.81931 -392.81931 -0.18326509 0.21570008 -0.72973382 -0.035761532 -392.81931 0 271100 -392.81931 -392.81931 -0.017474295 0.01008682 -0.039104885 -0.02340482 -392.81931 0 271161 -392.81931 -392.81931 0.0015125393 -0.012720608 0.039766254 -0.022508028 -392.81931 0 Loop time of 0.31233 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.81881595 -392.819314176 -392.819314176 Force two-norm initial, final = 0.240633 5.72908e-05 Force max component initial, final = 0.220416 4.78835e-05 Final line search alpha, max atom move = 1 4.78835e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2474 | 0.2474 | 0.2474 | 0.0 | 79.21 Neigh | 0.023471 | 0.023471 | 0.023471 | 0.0 | 7.51 Comm | 0.010909 | 0.010909 | 0.010909 | 0.0 | 3.49 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.12 Other | | 0.03011 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271161 -392.84854 -392.84854 -96.043411 41.716909 -80.198584 -249.64856 -392.84854 0 271200 -392.84938 -392.84938 20.472941 11.205647 22.771967 27.441208 -392.84938 0 271300 -392.84945 -392.84945 1.8556437 2.953556 5.3939463 -2.7805712 -392.84945 0 271400 -392.84945 -392.84945 -0.087126525 -0.26698635 0.022815505 -0.017208725 -392.84945 0 271500 -392.84945 -392.84945 -0.33162653 -0.86075015 -0.25197751 0.11784807 -392.84945 0 271600 -392.84945 -392.84945 0.21883337 0.34661268 0.038754216 0.2711332 -392.84945 0 271624 -392.84945 -392.84945 -0.013003946 -0.003611006 -0.018902901 -0.016497931 -392.84945 0 Loop time of 0.32082 on 1 procs for 463 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.848540256 -392.849448207 -392.849448207 Force two-norm initial, final = 0.332241 4.95347e-05 Force max component initial, final = 0.300603 2.27581e-05 Final line search alpha, max atom move = 1 2.27581e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25011 | 0.25011 | 0.25011 | 0.0 | 77.96 Neigh | 0.028269 | 0.028269 | 0.028269 | 0.0 | 8.81 Comm | 0.011454 | 0.011454 | 0.011454 | 0.0 | 3.57 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.13 Other | | 0.0305 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271624 -392.88517 -392.88517 -112.946 68.051776 -108.39 -298.49978 -392.88517 0 271700 -392.88645 -392.88645 3.206302 2.2275479 5.4356441 1.9557139 -392.88645 0 271800 -392.88647 -392.88647 -0.98528426 -1.6394973 -1.6468678 0.33051235 -392.88647 0 271900 -392.88647 -392.88647 -0.62189826 -1.4232298 -0.71346506 0.27100009 -392.88647 0 272000 -392.88647 -392.88647 -0.60891964 2.0750513 -1.8730457 -2.0287645 -392.88647 0 272100 -392.88647 -392.88647 0.023029496 0.019214484 0.032100259 0.017773744 -392.88647 0 272200 -392.88647 -392.88647 -0.00059011987 -0.0033143813 0.0025064076 -0.00096238593 -392.88647 0 272300 -392.88647 -392.88647 -0.0023443476 -0.00068034709 -0.0064014436 4.8747856e-05 -392.88647 0 272400 -392.88647 -392.88647 3.3954953e-09 3.2355031e-07 -4.6991003e-08 -2.6637282e-07 -392.88647 0 272500 -392.88647 -392.88647 -2.3645511e-09 -1.5473833e-09 9.1422641e-10 -6.4604963e-09 -392.88647 0 272524 -392.88647 -392.88647 -1.0633868e-08 -4.3550124e-08 -2.3210287e-08 3.4858808e-08 -392.88647 0 Loop time of 0.599881 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.885168716 -392.886467347 -392.886467347 Force two-norm initial, final = 0.405596 7.55548e-11 Force max component initial, final = 0.359364 5.24125e-11 Final line search alpha, max atom move = 1 5.24125e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49527 | 0.49527 | 0.49527 | 0.0 | 82.56 Neigh | 0.022926 | 0.022926 | 0.022926 | 0.0 | 3.82 Comm | 0.019748 | 0.019748 | 0.019748 | 0.0 | 3.29 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.14 Other | | 0.0609 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272524 -392.9258 -392.9258 -108.20767 113.50553 -120.72172 -317.40681 -392.9258 0 272600 -392.92726 -392.92726 11.549085 16.14456 0.84348684 17.659207 -392.92726 0 272700 -392.9273 -392.9273 -0.10641708 0.60097712 -0.77679913 -0.14342921 -392.9273 0 272800 -392.9273 -392.9273 -0.0081639548 -0.0074291352 -0.015252354 -0.0018103757 -392.9273 0 272900 -392.9273 -392.9273 1.3504845e-06 1.7583902e-06 1.4458778e-05 -1.2165715e-05 -392.9273 0 273000 -392.9273 -392.9273 2.9487817e-05 2.1193364e-05 3.9616698e-05 2.7653391e-05 -392.9273 0 273100 -392.9273 -392.9273 -2.4910123e-07 -1.9472986e-05 1.3351645e-05 5.3740373e-06 -392.9273 0 273197 -392.9273 -392.9273 -2.8793324e-07 -3.0435199e-07 -8.7672484e-07 3.1727711e-07 -392.9273 0 Loop time of 0.440651 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.92580085 -392.927296363 -392.927296363 Force two-norm initial, final = 0.446071 1.24209e-09 Force max component initial, final = 0.382053 1.05521e-09 Final line search alpha, max atom move = 1 1.05521e-09 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36013 | 0.36013 | 0.36013 | 0.0 | 81.73 Neigh | 0.020973 | 0.020973 | 0.020973 | 0.0 | 4.76 Comm | 0.014764 | 0.014764 | 0.014764 | 0.0 | 3.35 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.14 Other | | 0.04408 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273197 -392.96687 -392.96687 -106.4366 127.57255 -121.71283 -325.16952 -392.96687 0 273200 -392.96703 -392.96703 69.581697 -108.77651 166.98134 150.54026 -392.96703 0 273300 -392.96842 -392.96842 -1.619644 7.2437368 -1.8729222 -10.229747 -392.96842 0 273400 -392.96842 -392.96842 0.12078257 0.7637949 0.20869129 -0.61013847 -392.96842 0 273500 -392.96842 -392.96842 0.81538243 0.60960844 1.1073542 0.72918467 -392.96842 0 273600 -392.96842 -392.96842 0.0014498549 0.0026926063 0.0026033788 -0.00094642038 -392.96842 0 273626 -392.96842 -392.96842 -0.021414215 -0.016240416 -0.025083186 -0.022919043 -392.96842 0 Loop time of 0.298483 on 1 procs for 429 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.96686544 -392.968424056 -392.968424056 Force two-norm initial, final = 0.459968 5.66211e-05 Force max component initial, final = 0.391323 3.01843e-05 Final line search alpha, max atom move = 1 3.01843e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23026 | 0.23026 | 0.23026 | 0.0 | 77.14 Neigh | 0.029061 | 0.029061 | 0.029061 | 0.0 | 9.74 Comm | 0.01063 | 0.01063 | 0.01063 | 0.0 | 3.56 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.11 Other | | 0.02812 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273626 -393.0048 -393.0048 -88.800437 146.83981 -112.57736 -300.66375 -393.0048 0 273700 -393.00606 -393.00606 34.595026 26.956649 24.56202 52.266408 -393.00606 0 273800 -393.00609 -393.00609 0.55468692 1.0628216 -0.81410717 1.4153463 -393.00609 0 273900 -393.00609 -393.00609 0.36023355 0.22095735 0.96945262 -0.10970931 -393.00609 0 274000 -393.00609 -393.00609 0.71637404 0.70534825 0.46279742 0.98097646 -393.00609 0 274100 -393.00609 -393.00609 0.082888214 0.027391125 0.1894037 0.031869813 -393.00609 0 274200 -393.00609 -393.00609 0.072145919 0.032826406 0.14285196 0.040759387 -393.00609 0 274300 -393.00609 -393.00609 0.00021510577 -0.019981741 0.038503411 -0.017876352 -393.00609 0 274400 -393.00609 -393.00609 1.1696937e-05 4.5747798e-06 5.9587376e-06 2.4557294e-05 -393.00609 0 274492 -393.00609 -393.00609 4.7691831e-09 7.1278446e-09 1.0623017e-08 -3.4433124e-09 -393.00609 0 Loop time of 0.562656 on 1 procs for 866 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 = -393.004798122 -393.006093963 -393.006093963 Force two-norm initial, final = 0.43731 7.18639e-11 Force max component initial, final = 0.361764 1.88189e-11 Final line search alpha, max atom move = 1 1.88189e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46262 | 0.46262 | 0.46262 | 0.0 | 82.22 Neigh | 0.02441 | 0.02441 | 0.02441 | 0.0 | 4.34 Comm | 0.018653 | 0.018653 | 0.018653 | 0.0 | 3.32 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.14 Other | | 0.05604 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274492 -393.03397 -393.03397 -48.289091 175.04254 -96.612027 -223.29778 -393.03397 0 274500 -393.03447 -393.03447 -8.125635 -4.9782883 -8.1050919 -11.293525 -393.03447 0 274600 -393.03468 -393.03468 0.83615047 0.62304976 0.61912356 1.2662781 -393.03468 0 274700 -393.03468 -393.03468 -0.14711944 -0.51443205 0.31122725 -0.23815353 -393.03468 0 274800 -393.03469 -393.03469 -0.028852912 0.0052088719 0.041429184 -0.13319679 -393.03469 0 274900 -393.03469 -393.03469 0.0010237427 -0.009408237 0.0094829117 0.0029965534 -393.03469 0 275000 -393.03469 -393.03469 4.3905652e-06 3.3727405e-05 3.955145e-05 -6.0107159e-05 -393.03469 0 275100 -393.03469 -393.03469 -8.8498058e-08 -5.3765547e-08 -2.6884904e-09 -2.0904014e-07 -393.03469 0 275160 -393.03469 -393.03469 -2.1362394e-08 -3.7857599e-08 -2.3926743e-08 -2.3028388e-09 -393.03469 0 Loop time of 0.454095 on 1 procs for 668 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 = -393.033967427 -393.034685056 -393.034685056 Force two-norm initial, final = 0.368398 5.49764e-11 Force max component initial, final = 0.268634 4.55262e-11 Final line search alpha, max atom move = 1 4.55262e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3716 | 0.3716 | 0.3716 | 0.0 | 81.83 Neigh | 0.020121 | 0.020121 | 0.020121 | 0.0 | 4.43 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 3.31 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.14 Other | | 0.04656 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275160 -393.04867 -393.04867 -14.939976 151.55726 -83.434374 -112.94281 -393.04867 0 275200 -393.04886 -393.04886 4.2897804 4.942397 6.1708114 1.756133 -393.04886 0 275300 -393.04887 -393.04887 -0.19908973 0.30252565 1.5638551 -2.4636499 -393.04887 0 275400 -393.04888 -393.04888 1.093355 1.6835893 -0.094816858 1.6912927 -393.04888 0 275500 -393.04888 -393.04888 1.2539422 0.38317357 1.7631593 1.6154937 -393.04888 0 275600 -393.04888 -393.04888 -0.049426353 -0.025513938 -0.061870275 -0.060894847 -393.04888 0 275700 -393.04888 -393.04888 -0.00055546716 9.5972114e-05 0.0052400464 -0.00700242 -393.04888 0 275800 -393.04888 -393.04888 0.00020564209 1.7404128e-05 0.00038966473 0.00020985741 -393.04888 0 275900 -393.04888 -393.04888 -7.4342621e-06 -9.9811954e-06 -5.145741e-06 -7.1758498e-06 -393.04888 0 275963 -393.04888 -393.04888 -4.198346e-09 -5.4491314e-09 -4.1966417e-09 -2.9492649e-09 -393.04888 0 Loop time of 0.510489 on 1 procs for 803 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.048674688 -393.048876895 -393.048876895 Force two-norm initial, final = 0.251349 1.12656e-11 Force max component initial, final = 0.182312 6.55312e-12 Final line search alpha, max atom move = 1 6.55312e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42117 | 0.42117 | 0.42117 | 0.0 | 82.50 Neigh | 0.021275 | 0.021275 | 0.021275 | 0.0 | 4.17 Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 3.28 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.13 Other | | 0.05051 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275963 -393.04519 -393.04519 23.816185 112.26189 -67.318177 26.504839 -393.04519 0 276000 -393.04524 -393.04524 -0.018968971 0.15811537 2.1910304 -2.4060527 -393.04524 0 276100 -393.04524 -393.04524 0.63499103 1.0207975 1.2837482 -0.3995726 -393.04524 0 276200 -393.04524 -393.04524 0.41499272 0.15028496 0.59248858 0.50220462 -393.04524 0 276300 -393.04524 -393.04524 0.34705449 0.57830383 0.65714447 -0.19428482 -393.04524 0 276400 -393.04524 -393.04524 -0.32361442 -0.18570597 -0.46245396 -0.32268332 -393.04524 0 276500 -393.04524 -393.04524 -0.0035796102 -0.0030795872 -0.0020051207 -0.0056541228 -393.04524 0 276589 -393.04524 -393.04524 0.0047957791 0.0054639378 0.007105366 0.0018180334 -393.04524 0 Loop time of 0.41195 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.045187562 -393.045244302 -393.045244302 Force two-norm initial, final = 0.162124 1.12636e-05 Force max component initial, final = 0.135039 8.54827e-06 Final line search alpha, max atom move = 1 8.54827e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35242 | 0.35242 | 0.35242 | 0.0 | 85.55 Neigh | 0.0027263 | 0.0027263 | 0.0027263 | 0.0 | 0.66 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 3.17 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.14 Other | | 0.04303 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13227 ave 13227 max 13227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13227 Ave neighs/atom = 114.026 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276589 -393.02163 -393.02163 70.637215 71.816551 -47.287411 187.3825 -393.02163 0 276600 -393.02209 -393.02209 -12.132077 -32.713643 -3.3271473 -0.35544155 -393.02209 0 276700 -393.02219 -393.02219 0.19511796 3.2685602 -3.8109164 1.1277101 -393.02219 0 276800 -393.02219 -393.02219 0.18039617 0.69011952 -1.5967477 1.4478167 -393.02219 0 276900 -393.02219 -393.02219 -0.16123211 -0.23467802 -0.26421475 0.015196441 -393.02219 0 277000 -393.02219 -393.02219 -0.16510017 -0.11464642 -0.43523842 0.054584335 -393.02219 0 277100 -393.02219 -393.02219 -0.0011061804 -0.0018905145 -0.001710892 0.00028286548 -393.02219 0 277200 -393.02219 -393.02219 -0.00086371379 -0.0010369464 -0.0015631525 8.9574986e-06 -393.02219 0 277300 -393.02219 -393.02219 -1.2471334e-05 -1.2855434e-05 -1.1693038e-05 -1.2865529e-05 -393.02219 0 277399 -393.02219 -393.02219 -1.7330362e-10 8.1643638e-10 1.2443369e-10 -1.4607809e-09 -393.02219 0 Loop time of 0.541301 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.02162957 -393.022187 -393.022187 Force two-norm initial, final = 0.259085 7.59299e-12 Force max component initial, final = 0.225408 1.80765e-12 Final line search alpha, max atom move = 1 1.80765e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45401 | 0.45401 | 0.45401 | 0.0 | 83.87 Neigh | 0.012974 | 0.012974 | 0.012974 | 0.0 | 2.40 Comm | 0.01743 | 0.01743 | 0.01743 | 0.0 | 3.22 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.13 Other | | 0.05601 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277399 -392.97905 -392.97905 105.68364 6.7340043 -34.807065 345.12397 -392.97905 0 277400 -392.97912 -392.97912 -113.29511 -134.72033 -147.35888 -57.806123 -392.97912 0 277500 -392.98066 -392.98066 5.506373 3.4096134 11.170562 1.938944 -392.98066 0 277600 -392.98067 -392.98067 0.36989095 0.29263746 0.77805639 0.038978993 -392.98067 0 277700 -392.98067 -392.98067 0.15629513 0.2507466 -0.014093645 0.23223244 -392.98067 0 277800 -392.98067 -392.98067 -0.022922373 -0.104701 0.080420832 -0.044486952 -392.98067 0 277900 -392.98067 -392.98067 0.032285491 0.021672911 0.029133048 0.046050515 -392.98067 0 278000 -392.98067 -392.98067 -0.00020487325 -0.00028782852 -0.00032244026 -4.3509732e-06 -392.98067 0 278100 -392.98067 -392.98067 4.3770501e-07 -1.344587e-06 2.7253537e-06 -6.7651605e-08 -392.98067 0 278187 -392.98067 -392.98067 -2.2123472e-09 -1.985881e-09 -4.1929004e-09 -4.5826013e-10 -392.98067 0 Loop time of 0.537286 on 1 procs for 788 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 = -392.979049293 -392.980666758 -392.980666758 Force two-norm initial, final = 0.436228 6.67742e-12 Force max component initial, final = 0.415203 5.04532e-12 Final line search alpha, max atom move = 1 5.04532e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44866 | 0.44866 | 0.44866 | 0.0 | 83.51 Neigh | 0.014868 | 0.014868 | 0.014868 | 0.0 | 2.77 Comm | 0.017394 | 0.017394 | 0.017394 | 0.0 | 3.24 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.13 Other | | 0.05552 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278187 -392.92123 -392.92123 146.5977 -35.831987 -13.494922 489.12 -392.92123 0 278200 -392.92369 -392.92369 -50.765581 -75.451015 -72.98434 -3.8613881 -392.92369 0 278300 -392.92419 -392.92419 -2.6858193 -1.2648762 -1.3281462 -5.4644355 -392.92419 0 278400 -392.92422 -392.92422 -0.15605216 -0.43734623 0.33765337 -0.36846362 -392.92422 0 278500 -392.92422 -392.92422 -0.35534842 -0.47887263 -0.056388801 -0.53078383 -392.92422 0 278600 -392.92422 -392.92422 0.029738066 0.022973152 0.034545111 0.031695936 -392.92422 0 278700 -392.92422 -392.92422 3.7259293e-06 1.9286096e-06 -3.0456107e-05 3.9705285e-05 -392.92422 0 278800 -392.92422 -392.92422 5.9017956e-07 8.7308714e-07 9.1884562e-08 8.0556697e-07 -392.92422 0 278853 -392.92422 -392.92422 -9.9867967e-09 -1.7647152e-08 -2.3290722e-08 1.0977484e-08 -392.92422 0 Loop time of 0.450513 on 1 procs for 666 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.921225339 -392.924218369 -392.924218369 Force two-norm initial, final = 0.614827 9.79283e-11 Force max component initial, final = 0.588532 2.8031e-11 Final line search alpha, max atom move = 1 2.8031e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35724 | 0.35724 | 0.35724 | 0.0 | 79.30 Neigh | 0.033635 | 0.033635 | 0.033635 | 0.0 | 7.47 Comm | 0.015343 | 0.015343 | 0.015343 | 0.0 | 3.41 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.12 Other | | 0.0436 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278853 -392.85487 -392.85487 190.7091 -40.859898 15.581284 597.4059 -392.85487 0 278900 -392.85897 -392.85897 11.352731 4.2191453 68.844928 -39.005881 -392.85897 0 279000 -392.8591 -392.8591 1.3051683 1.6056229 -1.3174406 3.6273225 -392.8591 0 279100 -392.8591 -392.8591 -1.6947248 -0.71501981 0.039575666 -4.4087302 -392.8591 0 279200 -392.8591 -392.8591 0.17488446 0.42434877 -0.0050758632 0.10538047 -392.8591 0 279300 -392.8591 -392.8591 -4.6369102e-05 -0.00059889575 0.00053351916 -7.3730714e-05 -392.8591 0 279400 -392.8591 -392.8591 -4.5435107e-07 -1.2704642e-05 -4.0429758e-06 1.5384564e-05 -392.8591 0 279433 -392.8591 -392.8591 2.1964372e-08 1.0618344e-07 2.4313126e-07 -2.8342158e-07 -392.8591 0 Loop time of 0.420712 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.854865163 -392.859103608 -392.859103608 Force two-norm initial, final = 0.749248 6.42422e-10 Force max component initial, final = 0.71899 3.41037e-10 Final line search alpha, max atom move = 1 3.41037e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33079 | 0.33079 | 0.33079 | 0.0 | 78.63 Neigh | 0.033124 | 0.033124 | 0.033124 | 0.0 | 7.87 Comm | 0.014731 | 0.014731 | 0.014731 | 0.0 | 3.50 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.13 Other | | 0.0414 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279433 -392.78702 -392.78702 216.48292 -37.303166 36.138645 650.61329 -392.78702 0 279500 -392.79175 -392.79175 -19.034606 -27.143446 -58.125951 28.165578 -392.79175 0 279600 -392.79188 -392.79188 0.91297962 -0.28068979 1.3508289 1.6687997 -392.79188 0 279700 -392.79188 -392.79188 -0.53449993 -0.68087301 -0.57115826 -0.35146852 -392.79188 0 279800 -392.79188 -392.79188 0.30996538 0.73071202 -0.16064085 0.35982496 -392.79188 0 279900 -392.79188 -392.79188 0.012103074 0.0036169693 0.019391034 0.013301219 -392.79188 0 279972 -392.79188 -392.79188 0.0061280133 0.0009514572 0.0088664639 0.0085661189 -392.79188 0 Loop time of 0.363024 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.787018111 -392.791878744 -392.791878744 Force two-norm initial, final = 0.815377 1.49175e-05 Force max component initial, final = 0.783265 1.06776e-05 Final line search alpha, max atom move = 1 1.06776e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29102 | 0.29102 | 0.29102 | 0.0 | 80.17 Neigh | 0.023401 | 0.023401 | 0.023401 | 0.0 | 6.45 Comm | 0.012463 | 0.012463 | 0.012463 | 0.0 | 3.43 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.13 Other | | 0.03559 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279972 -392.7228 -392.7228 219.73631 -38.3764 47.427951 650.15739 -392.7228 0 280000 -392.7272 -392.7272 -12.814167 2.56726 -36.987072 -4.0226896 -392.7272 0 280100 -392.72754 -392.72754 -13.254742 -17.188399 -11.593688 -10.98214 -392.72754 0 280200 -392.72755 -392.72755 -2.125103 -1.7152868 -3.3661606 -1.2938617 -392.72755 0 280300 -392.72755 -392.72755 0.040931309 -0.63594354 -0.086868125 0.84560559 -392.72755 0 280400 -392.72755 -392.72755 -0.51859914 -0.71239838 -0.75721893 -0.086180122 -392.72755 0 280500 -392.72755 -392.72755 -0.2044978 -1.0465056 -0.06511745 0.4981296 -392.72755 0 280600 -392.72755 -392.72755 -0.01779157 0.091641407 -0.10399339 -0.041022725 -392.72755 0 280700 -392.72755 -392.72755 -0.0031619504 0.0014135757 0.023826167 -0.034725594 -392.72755 0 280800 -392.72755 -392.72755 -7.0215361e-05 -0.00016659504 -0.00023751828 0.00019346724 -392.72755 0 280900 -392.72755 -392.72755 5.9993836e-07 2.697487e-07 8.8852822e-07 6.4153817e-07 -392.72755 0 280979 -392.72755 -392.72755 1.1518126e-08 7.1925731e-09 2.2001512e-08 5.3602916e-09 -392.72755 0 Loop time of 0.663748 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.722801746 -392.727550764 -392.727550764 Force two-norm initial, final = 0.815058 3.22727e-11 Force max component initial, final = 0.782993 2.65054e-11 Final line search alpha, max atom move = 1 2.65054e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5506 | 0.5506 | 0.5506 | 0.0 | 82.95 Neigh | 0.022568 | 0.022568 | 0.022568 | 0.0 | 3.40 Comm | 0.021819 | 0.021819 | 0.021819 | 0.0 | 3.29 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.13 Other | | 0.0677 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280979 -392.66497 -392.66497 199.39225 -52.597065 46.337857 604.43596 -392.66497 0 281000 -392.66857 -392.66857 -17.898206 14.635007 4.3051523 -72.634776 -392.66857 0 281100 -392.66899 -392.66899 0.90019724 -6.5254731 34.983999 -25.757934 -392.66899 0 281200 -392.66901 -392.66901 -1.1487289 -1.5406037 -1.479806 -0.42577697 -392.66901 0 281300 -392.66901 -392.66901 -0.013518311 -0.0067253216 -0.07456436 0.040734749 -392.66901 0 281400 -392.66901 -392.66901 -0.0055003423 -0.0063742233 -0.010732503 0.00060569975 -392.66901 0 281464 -392.66901 -392.66901 -0.006429907 -0.0083795915 -0.0069864819 -0.0039236476 -392.66901 0 Loop time of 0.320201 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.664973106 -392.669007133 -392.669007133 Force two-norm initial, final = 0.758977 1.79119e-05 Force max component initial, final = 0.728199 1.01004e-05 Final line search alpha, max atom move = 1 1.01004e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25456 | 0.25456 | 0.25456 | 0.0 | 79.50 Neigh | 0.023724 | 0.023724 | 0.023724 | 0.0 | 7.41 Comm | 0.011042 | 0.011042 | 0.011042 | 0.0 | 3.45 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.13 Other | | 0.03036 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281464 -392.61381 -392.61381 147.04711 -100.97716 33.724641 508.39386 -392.61381 0 281500 -392.61653 -392.61653 8.5606254 11.246325 0.26132808 14.174223 -392.61653 0 281600 -392.61666 -392.61666 0.29374901 0.34063717 0.16760509 0.37300477 -392.61666 0 281700 -392.61666 -392.61666 -0.16811028 -0.21677795 -0.25621994 -0.031332932 -392.61666 0 281800 -392.61666 -392.61666 -0.17007804 -0.29381375 -0.19404064 -0.02237973 -392.61666 0 281900 -392.61666 -392.61666 0.041061486 -0.14955908 0.09149079 0.18125274 -392.61666 0 282000 -392.61666 -392.61666 0.00089179616 0.0031465659 8.2340651e-05 -0.00055351811 -392.61666 0 282053 -392.61666 -392.61666 -6.9904213e-06 3.861273e-05 -1.6601699e-05 -4.2982294e-05 -392.61666 0 Loop time of 0.380188 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.613812284 -392.616660459 -392.616660459 Force two-norm initial, final = 0.647802 1.16886e-07 Force max component initial, final = 0.612699 5.17944e-08 Final line search alpha, max atom move = 1 5.17944e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3066 | 0.3066 | 0.3066 | 0.0 | 80.64 Neigh | 0.022984 | 0.022984 | 0.022984 | 0.0 | 6.05 Comm | 0.012963 | 0.012963 | 0.012963 | 0.0 | 3.41 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.13 Other | | 0.03703 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282053 -392.56864 -392.56864 113.32311 -90.944903 17.694894 413.21935 -392.56864 0 282100 -392.57052 -392.57052 13.343895 15.080717 10.563188 14.387779 -392.57052 0 282200 -392.57057 -392.57057 -6.8931112 -8.8137638 -4.3741844 -7.4913855 -392.57057 0 282300 -392.57057 -392.57057 -1.0088116 -1.5524606 -0.22669077 -1.2472834 -392.57057 0 282400 -392.57057 -392.57057 -0.54967369 -0.70062443 -0.70275257 -0.24564409 -392.57057 0 282500 -392.57057 -392.57057 0.44193206 0.21767694 0.24149519 0.86662406 -392.57057 0 282600 -392.57057 -392.57057 0.7407674 0.4077985 0.72860305 1.0859006 -392.57057 0 282700 -392.57057 -392.57057 0.15610821 0.48519188 0.22214292 -0.23901018 -392.57057 0 282800 -392.57057 -392.57057 -0.012627441 0.073711437 0.052695901 -0.16428966 -392.57057 0 282900 -392.57057 -392.57057 -0.0092780038 -0.014987298 -0.0036076886 -0.0092390247 -392.57057 0 283000 -392.57057 -392.57057 -0.00024179944 -0.00021231824 -0.00017844078 -0.00033463931 -392.57057 0 283014 -392.57057 -392.57057 -4.8075204e-06 -3.8249725e-06 -7.996712e-06 -2.6008766e-06 -392.57057 0 Loop time of 0.660965 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.568641871 -392.570574924 -392.570574924 Force two-norm initial, final = 0.529136 4.09784e-08 Force max component initial, final = 0.498123 1.06357e-08 Final line search alpha, max atom move = 1 1.06357e-08 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54687 | 0.54687 | 0.54687 | 0.0 | 82.74 Neigh | 0.021655 | 0.021655 | 0.021655 | 0.0 | 3.28 Comm | 0.022043 | 0.022043 | 0.022043 | 0.0 | 3.33 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.14 Other | | 0.0693 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283014 -392.53103 -392.53103 95.342656 -47.020225 -1.7735278 334.82172 -392.53103 0 283100 -392.53231 -392.53231 -0.32203289 13.187461 1.0269838 -15.180543 -392.53231 0 283200 -392.53232 -392.53232 1.2493114 1.9039111 0.72155809 1.1224649 -392.53232 0 283300 -392.53232 -392.53232 -0.0010810507 0.01095756 -0.0073933587 -0.0068073531 -392.53232 0 283400 -392.53232 -392.53232 0.020592948 0.024237733 0.039579386 -0.002038276 -392.53232 0 283500 -392.53232 -392.53232 5.7942041e-05 -0.00010516153 0.00013204782 0.00014693983 -392.53232 0 283600 -392.53232 -392.53232 3.6640943e-09 -3.6103708e-09 9.2613267e-08 -7.8010613e-08 -392.53232 0 283694 -392.53232 -392.53232 3.5186682e-09 -2.7877967e-09 6.8554855e-09 6.4883157e-09 -392.53232 0 Loop time of 0.46554 on 1 procs for 680 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.531028519 -392.532321469 -392.532321469 Force two-norm initial, final = 0.423249 1.4081e-11 Force max component initial, final = 0.403698 8.26718e-12 Final line search alpha, max atom move = 1 8.26718e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37791 | 0.37791 | 0.37791 | 0.0 | 81.18 Neigh | 0.023873 | 0.023873 | 0.023873 | 0.0 | 5.13 Comm | 0.015627 | 0.015627 | 0.015627 | 0.0 | 3.36 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.13 Other | | 0.04742 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283694 -392.50256 -392.50256 78.59472 -12.765485 -10.014054 258.5637 -392.50256 0 283700 -392.5031 -392.5031 -2.3827099 -17.475317 -21.14097 31.468157 -392.5031 0 283800 -392.50334 -392.50334 -0.53642391 -0.12433975 -1.4548681 -0.030063889 -392.50334 0 283900 -392.50334 -392.50334 0.089142083 0.35091045 0.24295807 -0.32644228 -392.50334 0 284000 -392.50334 -392.50334 -0.0070690531 -0.008997353 -0.0074327081 -0.0047770984 -392.50334 0 284024 -392.50334 -392.50334 -0.00019342337 -0.0039613747 0.0021294583 0.0012516462 -392.50334 0 Loop time of 0.234465 on 1 procs for 330 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 = -392.502560628 -392.503337724 -392.503337724 Force two-norm initial, final = 0.324378 9.19775e-06 Force max component initial, final = 0.311806 4.77785e-06 Final line search alpha, max atom move = 1 4.77785e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18732 | 0.18732 | 0.18732 | 0.0 | 79.89 Neigh | 0.014977 | 0.014977 | 0.014977 | 0.0 | 6.39 Comm | 0.0080075 | 0.0080075 | 0.0080075 | 0.0 | 3.42 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.14 Other | | 0.02377 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284024 -392.48386 -392.48386 55.811125 -0.11100249 -10.517684 178.06206 -392.48386 0 284100 -392.48422 -392.48422 -5.2936515 -8.161017 -1.8733441 -5.8465935 -392.48422 0 284200 -392.48423 -392.48423 0.0068727001 -0.007166153 0.02751745 0.00026680346 -392.48423 0 284300 -392.48423 -392.48423 0.0286467 0.046293319 0.016669006 0.022977774 -392.48423 0 284384 -392.48423 -392.48423 0.0096581612 0.020875442 0.002067927 0.0060311142 -392.48423 0 Loop time of 0.218454 on 1 procs for 360 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 = -392.483862401 -392.484228478 -392.484228478 Force two-norm initial, final = 0.223027 4.81851e-05 Force max component initial, final = 0.214759 2.51803e-05 Final line search alpha, max atom move = 1 2.51803e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17445 | 0.17445 | 0.17445 | 0.0 | 79.86 Neigh | 0.015929 | 0.015929 | 0.015929 | 0.0 | 7.29 Comm | 0.0075216 | 0.0075216 | 0.0075216 | 0.0 | 3.44 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.12 Other | | 0.02024 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284384 -392.47469 -392.47469 27.207766 -4.8602998 -7.1762486 93.659847 -392.47469 0 284400 -392.47478 -392.47478 -7.7887454 -7.0246373 -5.4509233 -10.890676 -392.47478 0 284500 -392.47479 -392.47479 -0.044370746 -0.38878926 -0.95874455 1.2144216 -392.47479 0 284600 -392.47479 -392.47479 0.64643845 0.14665737 0.92142973 0.87122825 -392.47479 0 284700 -392.47479 -392.47479 -0.066041086 -0.13075343 -0.1113881 0.044018271 -392.47479 0 284800 -392.47479 -392.47479 0.014868898 0.0069718112 0.019186534 0.018448351 -392.47479 0 284900 -392.47479 -392.47479 -0.0045605402 -0.0045592255 -0.0058117948 -0.0033106002 -392.47479 0 285000 -392.47479 -392.47479 0.0003295843 0.00027608518 0.00037213052 0.00034053718 -392.47479 0 285100 -392.47479 -392.47479 -2.7344577e-08 1.1060778e-07 -1.2463372e-06 1.0536956e-06 -392.47479 0 285193 -392.47479 -392.47479 1.1767519e-08 5.0181531e-09 5.5579007e-09 2.4726503e-08 -392.47479 0 Loop time of 0.49721 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.474690873 -392.474789043 -392.474789043 Force two-norm initial, final = 0.117245 3.47086e-11 Force max component initial, final = 0.112974 2.9825e-11 Final line search alpha, max atom move = 1 2.9825e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42325 | 0.42325 | 0.42325 | 0.0 | 85.12 Neigh | 0.0054557 | 0.0054557 | 0.0054557 | 0.0 | 1.10 Comm | 0.015927 | 0.015927 | 0.015927 | 0.0 | 3.20 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.13 Other | | 0.05177 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13122 ave 13122 max 13122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13122 Ave neighs/atom = 113.121 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285193 -392.47457 -392.47457 4.2144332 2.2593946 -2.5713161 12.955221 -392.47457 0 285200 -392.47457 -392.47457 -0.44926676 -1.2245005 -1.0731827 0.94988286 -392.47457 0 285300 -392.47457 -392.47457 -0.39720276 -0.44591639 -0.53589942 -0.20979246 -392.47457 0 285400 -392.47457 -392.47457 -0.0089824854 0.003747873 -0.019659185 -0.011036144 -392.47457 0 285500 -392.47457 -392.47457 -0.027718526 -0.039581451 0.035786423 -0.079360551 -392.47457 0 285600 -392.47457 -392.47457 -9.4319514e-05 0.00071971153 -0.00096306479 -3.960528e-05 -392.47457 0 285700 -392.47457 -392.47457 1.3208505e-05 9.7452508e-06 8.8413042e-06 2.1038959e-05 -392.47457 0 285800 -392.47457 -392.47457 -1.9333941e-07 -1.545536e-07 -3.546454e-07 -7.0819212e-08 -392.47457 0 285802 -392.47457 -392.47457 5.4392485e-08 4.131781e-08 2.5564202e-08 9.6295442e-08 -392.47457 0 Loop time of 0.370307 on 1 procs for 609 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 = -392.474567442 -392.47457306 -392.47457306 Force two-norm initial, final = 0.01771 1.37525e-10 Force max component initial, final = 0.0156276 1.16159e-10 Final line search alpha, max atom move = 1 1.16159e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31711 | 0.31711 | 0.31711 | 0.0 | 85.64 Neigh | 0.0025859 | 0.0025859 | 0.0025859 | 0.0 | 0.70 Comm | 0.011666 | 0.011666 | 0.011666 | 0.0 | 3.15 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.14 Other | | 0.03829 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13118 ave 13118 max 13118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13118 Ave neighs/atom = 113.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285802 -392.48356 -392.48356 -19.452975 8.3953095 1.9192633 -68.673497 -392.48356 0 285900 -392.48364 -392.48364 0.14567772 0.11676258 0.066509461 0.25376112 -392.48364 0 286000 -392.48364 -392.48364 0.10215282 -0.077466412 0.24227372 0.14165115 -392.48364 0 286100 -392.48364 -392.48364 0.035895454 0.007620285 0.03984348 0.060222598 -392.48364 0 286200 -392.48364 -392.48364 8.960961e-05 5.1213134e-05 4.9895138e-05 0.00016772056 -392.48364 0 286300 -392.48364 -392.48364 4.6550119e-07 1.401996e-06 -5.1776184e-07 5.122694e-07 -392.48364 0 286394 -392.48364 -392.48364 8.1785195e-08 1.0690814e-07 3.6215426e-08 1.0223202e-07 -392.48364 0 Loop time of 0.386899 on 1 procs for 592 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.483563396 -392.483644551 -392.483644551 Force two-norm initial, final = 0.0881791 1.84645e-10 Force max component initial, final = 0.0828401 1.28956e-10 Final line search alpha, max atom move = 1 1.28956e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32735 | 0.32735 | 0.32735 | 0.0 | 84.61 Neigh | 0.0051224 | 0.0051224 | 0.0051224 | 0.0 | 1.32 Comm | 0.012572 | 0.012572 | 0.012572 | 0.0 | 3.25 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.14 Other | | 0.04121 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286394 -392.50222 -392.50222 -48.624127 3.5631549 5.031391 -154.46693 -392.50222 0 286400 -392.50247 -392.50247 7.4867063 21.831131 15.930227 -15.301239 -392.50247 0 286500 -392.50256 -392.50256 -0.12107331 -0.44232895 0.18673208 -0.10762307 -392.50256 0 286600 -392.50256 -392.50256 -0.49327946 -0.67210338 -0.15995377 -0.64778124 -392.50256 0 286700 -392.50256 -392.50256 0.19384344 0.43712903 -0.05890728 0.20330856 -392.50256 0 286800 -392.50256 -392.50256 -0.19750918 -0.09221031 -0.2946569 -0.20566033 -392.50256 0 286900 -392.50256 -392.50256 -0.0030436627 -0.0038110291 -0.0049760811 -0.00034387794 -392.50256 0 287000 -392.50256 -392.50256 -0.046940074 -0.03348737 -0.051236792 -0.056096059 -392.50256 0 287100 -392.50256 -392.50256 0.045078961 0.044265847 0.047225403 0.043745635 -392.50256 0 287200 -392.50256 -392.50256 8.6463037e-07 -1.7883531e-05 2.4239041e-05 -3.7616192e-06 -392.50256 0 287297 -392.50256 -392.50256 -4.2286866e-09 -8.1286282e-09 -4.8302828e-09 2.7285112e-10 -392.50256 0 Loop time of 0.56735 on 1 procs for 903 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.502218231 -392.502558964 -392.502558964 Force two-norm initial, final = 0.194782 1.58264e-11 Force max component initial, final = 0.186324 9.80405e-12 Final line search alpha, max atom move = 1 9.80405e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47801 | 0.47801 | 0.47801 | 0.0 | 84.25 Neigh | 0.010917 | 0.010917 | 0.010917 | 0.0 | 1.92 Comm | 0.018328 | 0.018328 | 0.018328 | 0.0 | 3.23 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.14 Other | | 0.05912 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287297 -392.53085 -392.53085 -71.987928 15.413076 4.5777535 -235.95461 -392.53085 0 287300 -392.53094 -392.53094 74.684691 -39.09426 -9.9209657 273.0693 -392.53094 0 287400 -392.53161 -392.53161 -0.06733052 -0.94210089 1.3082882 -0.56817885 -392.53161 0 287500 -392.53161 -392.53161 0.0033171495 0.051856214 -0.019020919 -0.022883846 -392.53161 0 287600 -392.53161 -392.53161 0.0021171879 0.00021467697 0.0039472109 0.002189676 -392.53161 0 287693 -392.53161 -392.53161 -2.2434906e-05 -3.3332836e-06 -1.4691176e-05 -4.9280257e-05 -392.53161 0 Loop time of 0.252206 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.53085115 -392.531610015 -392.531610015 Force two-norm initial, final = 0.296987 6.35403e-08 Force max component initial, final = 0.284589 5.94399e-08 Final line search alpha, max atom move = 1 5.94399e-08 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20447 | 0.20447 | 0.20447 | 0.0 | 81.07 Neigh | 0.013942 | 0.013942 | 0.013942 | 0.0 | 5.53 Comm | 0.0085871 | 0.0085871 | 0.0085871 | 0.0 | 3.40 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.13 Other | | 0.0248 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287693 -392.56901 -392.56901 -88.317147 48.080165 -2.7101641 -310.32144 -392.56901 0 287700 -392.56993 -392.56993 -13.129558 -27.529045 -14.030849 2.1712194 -392.56993 0 287800 -392.57029 -392.57029 -9.3191878 -8.5343817 -8.7144422 -10.70874 -392.57029 0 287900 -392.5703 -392.5703 0.39821493 0.20958975 0.41938745 0.56566758 -392.5703 0 288000 -392.5703 -392.5703 0.2575591 0.46135869 0.27605608 0.035262544 -392.5703 0 288100 -392.5703 -392.5703 -0.036049785 -0.037477426 -0.033312952 -0.037358979 -392.5703 0 288200 -392.5703 -392.5703 0.00039455488 0.0067544817 0.0010940161 -0.0066648331 -392.5703 0 288300 -392.5703 -392.5703 -2.1068749e-06 1.7426707e-05 4.1478778e-06 -2.7895209e-05 -392.5703 0 288400 -392.5703 -392.5703 1.6207562e-08 -5.3196387e-08 -1.8341315e-07 2.8523222e-07 -392.5703 0 288500 -392.5703 -392.5703 -1.5898616e-09 -1.492437e-09 -2.9241142e-09 -3.5303364e-10 -392.5703 0 288513 -392.5703 -392.5703 -1.6076539e-09 1.1102651e-09 -3.992085e-09 -1.9411419e-09 -392.5703 0 Loop time of 0.523077 on 1 procs for 820 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.569006279 -392.570296597 -392.570296597 Force two-norm initial, final = 0.393374 6.7464e-12 Force max component initial, final = 0.374228 4.81333e-12 Final line search alpha, max atom move = 1 4.81333e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42684 | 0.42684 | 0.42684 | 0.0 | 81.60 Neigh | 0.024556 | 0.024556 | 0.024556 | 0.0 | 4.69 Comm | 0.017745 | 0.017745 | 0.017745 | 0.0 | 3.39 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.14 Other | | 0.05303 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288513 -392.61536 -392.61536 -102.67095 90.748997 -20.43283 -378.32902 -392.61536 0 288600 -392.61725 -392.61725 -3.8303979 -5.4901387 -0.68054016 -5.3205148 -392.61725 0 288700 -392.61728 -392.61728 -0.63791528 -0.67298254 -0.27425855 -0.96650474 -392.61728 0 288800 -392.61728 -392.61728 -0.65357046 -0.61746707 -0.10669984 -1.2365445 -392.61728 0 288900 -392.61728 -392.61728 0.090999479 -0.09160628 0.04831161 0.31629311 -392.61728 0 289000 -392.61728 -392.61728 0.00025620249 0.00044141376 0.00026523875 6.195496e-05 -392.61728 0 289100 -392.61728 -392.61728 2.1033093e-06 2.1688647e-06 3.9866322e-06 1.5443117e-07 -392.61728 0 289200 -392.61728 -392.61728 5.4812915e-10 1.0364122e-09 -6.6480035e-10 1.2727756e-09 -392.61728 0 289240 -392.61728 -392.61728 2.1933805e-09 4.5911053e-10 2.5515536e-09 3.5694774e-09 -392.61728 0 Loop time of 0.484819 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.615356529 -392.617279986 -392.617279986 Force two-norm initial, final = 0.486863 5.83575e-12 Force max component initial, final = 0.456157 4.30424e-12 Final line search alpha, max atom move = 1 4.30424e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39219 | 0.39219 | 0.39219 | 0.0 | 80.89 Neigh | 0.025554 | 0.025554 | 0.025554 | 0.0 | 5.27 Comm | 0.016644 | 0.016644 | 0.016644 | 0.0 | 3.43 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.13 Other | | 0.04962 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289240 -392.66828 -392.66828 -126.31066 102.47531 -36.371569 -445.03574 -392.66828 0 289300 -392.67091 -392.67091 63.068851 45.033583 86.469108 57.703864 -392.67091 0 289400 -392.67098 -392.67098 -0.22933399 0.14334705 -0.56906849 -0.26228051 -392.67098 0 289500 -392.67098 -392.67098 0.0078919103 0.16402268 0.051888699 -0.19223565 -392.67098 0 289600 -392.67098 -392.67098 -0.0057687277 0.0079249829 0.018090767 -0.043321933 -392.67098 0 289700 -392.67098 -392.67098 1.7908749e-05 -0.00031556405 0.0002751458 9.414449e-05 -392.67098 0 289800 -392.67098 -392.67098 1.0596672e-07 8.3691641e-08 1.0392282e-07 1.3028568e-07 -392.67098 0 289900 -392.67098 -392.67098 1.5731096e-09 -1.458046e-08 -1.3114486e-08 3.2414275e-08 -392.67098 0 289914 -392.67098 -392.67098 -6.7395234e-09 -1.0843164e-08 -7.9392028e-09 -1.4362036e-09 -392.67098 0 Loop time of 0.437798 on 1 procs for 674 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 = -392.668284205 -392.670979526 -392.670979526 Force two-norm initial, final = 0.572102 1.97803e-11 Force max component initial, final = 0.536469 1.3065e-11 Final line search alpha, max atom move = 1 1.3065e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35228 | 0.35228 | 0.35228 | 0.0 | 80.47 Neigh | 0.025709 | 0.025709 | 0.025709 | 0.0 | 5.87 Comm | 0.01516 | 0.01516 | 0.01516 | 0.0 | 3.46 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.14 Other | | 0.04391 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13161 ave 13161 max 13161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13161 Ave neighs/atom = 113.457 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289914 -392.72751 -392.72751 -173.44088 50.49846 -45.604524 -525.21659 -392.72751 0 290000 -392.73117 -392.73117 9.3521624 16.446577 2.2827856 9.3271244 -392.73117 0 290100 -392.73122 -392.73122 0.26756376 -0.75288538 1.3968307 0.15874596 -392.73122 0 290200 -392.73122 -392.73122 0.17876709 -0.10722076 0.118987 0.52453502 -392.73122 0 290300 -392.73122 -392.73122 0.12797656 0.044964274 0.20958307 0.12938234 -392.73122 0 290400 -392.73122 -392.73122 -0.00072938126 -0.00031814833 -0.00021679455 -0.0016532009 -392.73122 0 290500 -392.73122 -392.73122 3.0249813e-07 1.7312781e-07 5.2738081e-07 2.0698577e-07 -392.73122 0 290600 -392.73122 -392.73122 9.3639342e-09 2.9831361e-08 2.6375594e-08 -2.8115153e-08 -392.73122 0 290657 -392.73122 -392.73122 -1.44936e-09 4.1417437e-09 5.9137415e-10 -9.0811979e-09 -392.73122 0 Loop time of 0.488121 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.727512225 -392.731215865 -392.731215865 Force two-norm initial, final = 0.661438 1.37998e-11 Force max component initial, final = 0.632956 1.09454e-11 Final line search alpha, max atom move = 1 1.09454e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39711 | 0.39711 | 0.39711 | 0.0 | 81.36 Neigh | 0.023517 | 0.023517 | 0.023517 | 0.0 | 4.82 Comm | 0.016555 | 0.016555 | 0.016555 | 0.0 | 3.39 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.14 Other | | 0.05014 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290657 -392.79321 -392.79321 -200.98415 27.931763 -45.167055 -585.71715 -392.79321 0 290700 -392.79736 -392.79736 -21.776803 -48.871643 -6.5075745 -9.9511932 -392.79736 0 290800 -392.79767 -392.79767 -2.2479536 -1.4068357 -2.8663519 -2.4706732 -392.79767 0 290900 -392.79767 -392.79767 -0.17634789 -0.31442733 0.063744721 -0.27836106 -392.79767 0 291000 -392.79767 -392.79767 -0.021704183 -0.041072069 -0.001646666 -0.022393814 -392.79767 0 291100 -392.79767 -392.79767 0.00017827108 0.010969518 -0.012162501 0.0017277957 -392.79767 0 291200 -392.79767 -392.79767 1.2339437e-07 6.1673408e-06 3.8691069e-06 -9.6662645e-06 -392.79767 0 291300 -392.79767 -392.79767 -1.8471358e-06 -2.3139381e-06 -1.1430311e-06 -2.0844383e-06 -392.79767 0 291400 -392.79767 -392.79767 3.6099211e-08 7.1199474e-08 -5.0670471e-08 8.776863e-08 -392.79767 0 291436 -392.79767 -392.79767 -6.8032864e-09 -8.7110028e-09 -4.2254502e-09 -7.4734064e-09 -392.79767 0 Loop time of 0.489348 on 1 procs for 779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.793212931 -392.797673831 -392.797673831 Force two-norm initial, final = 0.73344 1.72899e-11 Force max component initial, final = 0.705629 1.04887e-11 Final line search alpha, max atom move = 1 1.04887e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39199 | 0.39199 | 0.39199 | 0.0 | 80.11 Neigh | 0.030539 | 0.030539 | 0.030539 | 0.0 | 6.24 Comm | 0.016948 | 0.016948 | 0.016948 | 0.0 | 3.46 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.14 Other | | 0.04906 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291436 -392.86309 -392.86309 -205.00874 23.87544 -34.335001 -604.56665 -392.86309 0 291500 -392.86761 -392.86761 -46.483726 -41.512552 -34.085479 -63.853147 -392.86761 0 291600 -392.86771 -392.86771 -0.065356634 2.0386473 -0.85641115 -1.378306 -392.86771 0 291700 -392.86771 -392.86771 -0.095519909 0.45481462 -0.4894509 -0.25192344 -392.86771 0 291800 -392.86771 -392.86771 0.46692415 0.50041501 0.40762362 0.49273381 -392.86771 0 291900 -392.86771 -392.86771 -8.8289884e-06 -4.6911233e-05 -0.00074508013 0.0007655044 -392.86771 0 292000 -392.86771 -392.86771 -5.6467055e-07 -2.958057e-07 -4.2069482e-07 -9.7751113e-07 -392.86771 0 292092 -392.86771 -392.86771 3.781482e-07 2.7667296e-07 2.8131244e-07 5.7645921e-07 -392.86771 0 Loop time of 0.441355 on 1 procs for 656 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.863087085 -392.867713482 -392.867713482 Force two-norm initial, final = 0.755194 8.42123e-10 Force max component initial, final = 0.728066 6.94338e-10 Final line search alpha, max atom move = 1 6.94338e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35015 | 0.35015 | 0.35015 | 0.0 | 79.34 Neigh | 0.029994 | 0.029994 | 0.029994 | 0.0 | 6.80 Comm | 0.015743 | 0.015743 | 0.015743 | 0.0 | 3.57 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.13 Other | | 0.04477 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292092 -392.93216 -392.93216 -184.47602 29.975657 -15.130965 -568.27275 -392.93216 0 292100 -392.93498 -392.93498 38.458151 72.386761 2.7361713 40.25152 -392.93498 0 292200 -392.93613 -392.93613 -20.781231 -31.987653 -30.073482 -0.28255966 -392.93613 0 292300 -392.93617 -392.93617 1.7165634 2.2980825 1.1829525 1.668655 -392.93617 0 292400 -392.93617 -392.93617 0.27547394 0.71798592 -0.056112888 0.1645488 -392.93617 0 292500 -392.93617 -392.93617 0.24758726 0.087001871 0.54451167 0.11124825 -392.93617 0 292600 -392.93617 -392.93617 0.0038355415 0.018713687 -0.0083340852 0.0011270226 -392.93617 0 292700 -392.93617 -392.93617 9.5571467e-05 -1.294638e-05 0.00012732281 0.00017233797 -392.93617 0 292800 -392.93617 -392.93617 3.2031192e-07 -0.00011881141 0.00014715807 -2.7385725e-05 -392.93617 0 Loop time of 0.472959 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.932155925 -392.93617367 -392.93617367 Force two-norm initial, final = 0.709529 2.32005e-07 Force max component initial, final = 0.684114 1.77104e-07 Final line search alpha, max atom move = 1 1.77104e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36653 | 0.36653 | 0.36653 | 0.0 | 77.50 Neigh | 0.04174 | 0.04174 | 0.04174 | 0.0 | 8.83 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 3.71 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.13 Other | | 0.0464 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 129 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292800 -392.99322 -392.99322 -144.03606 30.710475 11.612944 -474.43161 -392.99322 0 292900 -392.996 -392.996 4.5969418 3.4554923 -2.547208 12.882541 -392.996 0 293000 -392.99601 -392.99601 -0.92873775 -0.48794604 -1.1362652 -1.162002 -392.99601 0 293100 -392.99601 -392.99601 -0.11944076 -0.060019405 -0.18921208 -0.10909079 -392.99601 0 293200 -392.99601 -392.99601 -0.0034914573 0.017601623 0.036732283 -0.064808278 -392.99601 0 293300 -392.99601 -392.99601 -0.00015382256 -0.00017780494 -0.00014583996 -0.00013782279 -392.99601 0 293400 -392.99601 -392.99601 -2.7726707e-07 -1.0727969e-06 4.4394207e-07 -2.0294634e-07 -392.99601 0 293500 -392.99601 -392.99601 -1.3490771e-08 -1.2336523e-08 -4.4254525e-08 1.6118736e-08 -392.99601 0 293514 -392.99601 -392.99601 6.8577243e-09 2.8594518e-09 9.2682622e-09 8.4454588e-09 -392.99601 0 Loop time of 0.481254 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.993220468 -392.996012437 -392.996012437 Force two-norm initial, final = 0.593391 1.78467e-11 Force max component initial, final = 0.570974 1.11517e-11 Final line search alpha, max atom move = 1 1.11517e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38963 | 0.38963 | 0.38963 | 0.0 | 80.96 Neigh | 0.023725 | 0.023725 | 0.023725 | 0.0 | 4.93 Comm | 0.016552 | 0.016552 | 0.016552 | 0.0 | 3.44 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.13 Other | | 0.05056 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293514 -393.03902 -393.03902 -105.64448 -7.1323252 31.762056 -341.56316 -393.03902 0 293600 -393.04049 -393.04049 9.5584071 14.995345 1.0778106 12.602066 -393.04049 0 293700 -393.0405 -393.0405 -0.21014656 -0.76532351 -0.81007454 0.94495836 -393.0405 0 293800 -393.0405 -393.0405 0.79528987 1.3623361 -0.066152459 1.0896859 -393.0405 0 293900 -393.04051 -393.04051 0.27450545 0.21040917 0.14795079 0.46515638 -393.04051 0 294000 -393.04051 -393.04051 0.023626914 0.017370097 -0.0056366745 0.059147319 -393.04051 0 294100 -393.04051 -393.04051 0.034496873 -0.1034536 0.015318238 0.19162598 -393.04051 0 294200 -393.04051 -393.04051 0.1293178 0.14462352 0.11402572 0.12930417 -393.04051 0 294300 -393.04051 -393.04051 4.1548055e-05 -0.00061038671 -0.00038380221 0.0011188331 -393.04051 0 294400 -393.04051 -393.04051 4.4994712e-08 -1.5265624e-06 4.8945893e-06 -3.2330427e-06 -393.04051 0 294500 -393.04051 -393.04051 2.3842897e-08 2.8431189e-08 3.1824047e-08 1.1273457e-08 -393.04051 0 294543 -393.04051 -393.04051 -9.1073679e-10 -1.0838079e-09 -1.6030834e-09 -4.5318989e-11 -393.04051 0 Loop time of 0.668418 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.03902193 -393.040505267 -393.040505267 Force two-norm initial, final = 0.429138 6.2608e-12 Force max component initial, final = 0.410981 1.92851e-12 Final line search alpha, max atom move = 1 1.92851e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55187 | 0.55187 | 0.55187 | 0.0 | 82.56 Neigh | 0.022222 | 0.022222 | 0.022222 | 0.0 | 3.32 Comm | 0.02259 | 0.02259 | 0.02259 | 0.0 | 3.38 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.14 Other | | 0.07064 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294543 -393.0653 -393.0653 -70.569121 -70.879963 44.071097 -184.8985 -393.0653 0 294600 -393.06579 -393.06579 10.625737 16.110349 9.5141367 6.2527257 -393.06579 0 294700 -393.0658 -393.0658 0.77415214 0.076021642 1.8753262 0.37110855 -393.0658 0 294800 -393.0658 -393.0658 0.17008894 0.48890177 -0.27809272 0.29945776 -393.0658 0 294900 -393.0658 -393.0658 0.18904548 0.14184055 0.21628422 0.20901166 -393.0658 0 294976 -393.0658 -393.0658 -0.0079491579 -0.0085216031 0.00012167934 -0.01544755 -393.0658 0 Loop time of 0.262505 on 1 procs for 433 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.065304953 -393.065797638 -393.065797638 Force two-norm initial, final = 0.253776 4.09539e-05 Force max component initial, final = 0.222444 1.85852e-05 Final line search alpha, max atom move = 1 1.85852e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21676 | 0.21676 | 0.21676 | 0.0 | 82.57 Neigh | 0.0093091 | 0.0093091 | 0.0093091 | 0.0 | 3.55 Comm | 0.0088873 | 0.0088873 | 0.0088873 | 0.0 | 3.39 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.14 Other | | 0.02712 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13210 ave 13210 max 13210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13210 Ave neighs/atom = 113.879 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294976 -393.07061 -393.07061 -18.378363 -110.38644 66.928066 -11.676716 -393.07061 0 295000 -393.07066 -393.07066 -2.1620069 2.3543832 -4.7960694 -4.0443344 -393.07066 0 295100 -393.07066 -393.07066 -1.719302 -0.64950949 -3.2016214 -1.306775 -393.07066 0 295200 -393.07066 -393.07066 -0.75797385 -1.2564935 -0.2085135 -0.80891454 -393.07066 0 295300 -393.07066 -393.07066 -0.51534015 -0.036360028 -0.82933672 -0.68032372 -393.07066 0 295400 -393.07066 -393.07066 0.042646773 -0.040603692 -0.28013223 0.44867624 -393.07066 0 295500 -393.07066 -393.07066 -0.00016535519 0.0016781657 -0.0007162332 -0.0014579981 -393.07066 0 295580 -393.07066 -393.07066 1.3585739e-05 -0.00011342283 3.0780865e-05 0.00012339918 -393.07066 0 Loop time of 0.376058 on 1 procs for 604 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 = -393.070609681 -393.070659805 -393.070659805 Force two-norm initial, final = 0.157149 2.21009e-07 Force max component initial, final = 0.132789 1.48439e-07 Final line search alpha, max atom move = 1 1.48439e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3203 | 0.3203 | 0.3203 | 0.0 | 85.17 Neigh | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.30 Comm | 0.012237 | 0.012237 | 0.012237 | 0.0 | 3.25 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.14 Other | | 0.04179 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295580 -393.05635 -393.05635 22.352146 -154.13354 86.207238 134.98274 -393.05635 0 295600 -393.05656 -393.05656 -16.47725 -33.478962 -14.070982 -1.8818051 -393.05656 0 295700 -393.05658 -393.05658 -0.049548747 -2.5910193 0.71763451 1.7247385 -393.05658 0 295800 -393.05658 -393.05658 0.001465402 0.0047340854 -0.0012006107 0.00086273148 -393.05658 0 295900 -393.05658 -393.05658 5.0690396e-05 0.0023228801 0.00024999661 -0.0024208055 -393.05658 0 295946 -393.05658 -393.05658 -3.8679627e-08 2.4021419e-06 2.1613029e-06 -4.6794836e-06 -393.05658 0 Loop time of 0.235435 on 1 procs for 366 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 = -393.056354122 -393.05658466 -393.05658466 Force two-norm initial, final = 0.27076 3.90383e-08 Force max component initial, final = 0.18541 8.78753e-09 Final line search alpha, max atom move = 1 8.78753e-09 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19506 | 0.19506 | 0.19506 | 0.0 | 82.85 Neigh | 0.0074565 | 0.0074565 | 0.0074565 | 0.0 | 3.17 Comm | 0.0079012 | 0.0079012 | 0.0079012 | 0.0 | 3.36 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.13 Other | | 0.02463 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295946 -393.02626 -393.02626 54.273344 -182.71736 102.26594 243.27145 -393.02626 0 296000 -393.02699 -393.02699 -7.2657743 -2.2850327 -9.3720681 -10.140222 -393.02699 0 296100 -393.02701 -393.02701 -0.020551548 -0.54617294 -0.045626952 0.53014525 -393.02701 0 296200 -393.02701 -393.02701 0.00088844447 -0.0067985187 0.02129486 -0.011831008 -393.02701 0 296300 -393.02701 -393.02701 -0.044459217 -0.068602341 -0.054859252 -0.0099160584 -393.02701 0 296400 -393.02701 -393.02701 0.078438684 0.079126325 0.073792742 0.082396985 -393.02701 0 296444 -393.02701 -393.02701 0.00063545361 -0.00019288908 -0.00064819594 0.0027474458 -393.02701 0 Loop time of 0.322284 on 1 procs for 498 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 = -393.026264566 -393.027005208 -393.027005208 Force two-norm initial, final = 0.394814 3.50111e-06 Force max component initial, final = 0.292645 3.30458e-06 Final line search alpha, max atom move = 1 3.30458e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26522 | 0.26522 | 0.26522 | 0.0 | 82.29 Neigh | 0.012488 | 0.012488 | 0.012488 | 0.0 | 3.87 Comm | 0.010863 | 0.010863 | 0.010863 | 0.0 | 3.37 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.14 Other | | 0.0332 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296444 -392.98999 -392.98999 98.318645 23.717855 -6.3275265 277.56561 -392.98999 0 296500 -392.99095 -392.99095 0.76242226 1.7625746 1.6458282 -1.121136 -392.99095 0 296600 -392.99096 -392.99096 -1.2102755 -5.7951856 -0.52321626 2.6875754 -392.99096 0 296700 -392.99096 -392.99096 -0.63587051 -1.0233189 -1.1413054 0.25701284 -392.99096 0 296800 -392.99096 -392.99096 0.00410202 0.10219545 -0.45928237 0.36939297 -392.99096 0 296900 -392.99096 -392.99096 8.6315025e-05 0.00017027589 0.00012152862 -3.2859429e-05 -392.99096 0 297000 -392.99096 -392.99096 2.3149986e-06 9.7012481e-05 2.0183889e-05 -0.00011025137 -392.99096 0 297070 -392.99096 -392.99096 -3.3762988e-07 1.1829861e-06 -4.6436833e-07 -1.7315074e-06 -392.99096 0 Loop time of 0.400281 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.989991305 -392.990963258 -392.990963258 Force two-norm initial, final = 0.34972 2.6088e-09 Force max component initial, final = 0.333924 2.08291e-09 Final line search alpha, max atom move = 1 2.08291e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32259 | 0.32259 | 0.32259 | 0.0 | 80.59 Neigh | 0.023089 | 0.023089 | 0.023089 | 0.0 | 5.77 Comm | 0.01382 | 0.01382 | 0.01382 | 0.0 | 3.45 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.15 Other | | 0.04008 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297070 -392.945 -392.945 115.57782 -142.73488 102.68789 386.78047 -392.945 0 297100 -392.94661 -392.94661 -5.7040073 -0.71561366 -2.9130356 -13.483373 -392.94661 0 297200 -392.94675 -392.94675 -2.4057246 -0.64339118 -2.233495 -4.3402877 -392.94675 0 297300 -392.94676 -392.94676 0.36466672 0.89353887 0.76652238 -0.5660611 -392.94676 0 297400 -392.94676 -392.94676 0.33464433 0.40050975 0.70535643 -0.10193318 -392.94676 0 297500 -392.94676 -392.94676 0.098740132 0.12802502 0.04941517 0.1187802 -392.94676 0 297600 -392.94676 -392.94676 0.010889505 0.0038723624 0.018168258 0.010627894 -392.94676 0 297700 -392.94676 -392.94676 0.029796096 0.013853339 0.042555151 0.032979798 -392.94676 0 297726 -392.94676 -392.94676 0.014081492 0.012595464 0.01714678 0.012502231 -392.94676 0 Loop time of 0.417819 on 1 procs for 656 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.94500121 -392.946756657 -392.946756657 Force two-norm initial, final = 0.527345 3.05289e-05 Force max component initial, final = 0.465377 2.06324e-05 Final line search alpha, max atom move = 1 2.06324e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33777 | 0.33777 | 0.33777 | 0.0 | 80.84 Neigh | 0.023778 | 0.023778 | 0.023778 | 0.0 | 5.69 Comm | 0.01418 | 0.01418 | 0.01418 | 0.0 | 3.39 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.13 Other | | 0.04142 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297726 -392.89855 -392.89855 134.7818 -123.3406 111.84942 415.83658 -392.89855 0 297800 -392.90055 -392.90055 -5.4986873 -24.579401 -7.4622615 15.545601 -392.90055 0 297900 -392.90057 -392.90057 0.041017781 0.18041661 0.24941839 -0.30678166 -392.90057 0 298000 -392.90057 -392.90057 -0.15307559 0.032464594 0.031265328 -0.52295668 -392.90057 0 298100 -392.90057 -392.90057 0.24983228 0.30609616 0.1819271 0.26147358 -392.90057 0 298200 -392.90057 -392.90057 0.013419298 0.017242053 0.01013643 0.012879412 -392.90057 0 298222 -392.90057 -392.90057 0.0083919803 0.00814114 0.011839666 0.0051951355 -392.90057 0 Loop time of 0.318989 on 1 procs for 496 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.898550753 -392.900570811 -392.900570811 Force two-norm initial, final = 0.556634 2.00617e-05 Force max component initial, final = 0.500423 1.42496e-05 Final line search alpha, max atom move = 1 1.42496e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26119 | 0.26119 | 0.26119 | 0.0 | 81.88 Neigh | 0.014295 | 0.014295 | 0.014295 | 0.0 | 4.48 Comm | 0.010661 | 0.010661 | 0.010661 | 0.0 | 3.34 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.13 Other | | 0.03234 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298222 -392.85425 -392.85425 133.5091 -113.44669 111.20503 402.76896 -392.85425 0 298300 -392.8561 -392.8561 -4.4586568 -19.744206 -23.720765 30.089001 -392.8561 0 298400 -392.85613 -392.85613 0.25572209 -0.61018676 0.72022981 0.65712322 -392.85613 0 298500 -392.85613 -392.85613 0.059099909 0.27768808 -0.26172016 0.1613318 -392.85613 0 298600 -392.85613 -392.85613 -0.024029607 -0.037689107 0.044744621 -0.079144334 -392.85613 0 298700 -392.85613 -392.85613 -2.962685e-05 -0.00011238336 -0.00013749787 0.00016100069 -392.85613 0 298800 -392.85613 -392.85613 -8.1331531e-06 2.2394543e-06 -1.2489332e-05 -1.4149582e-05 -392.85613 0 298900 -392.85613 -392.85613 -9.8221113e-07 -1.3220409e-06 -5.5088431e-07 -1.0737081e-06 -392.85613 0 298907 -392.85613 -392.85613 3.5419389e-07 3.4224154e-07 9.333e-07 -2.1295988e-07 -392.85613 0 Loop time of 0.439968 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.854245708 -392.856127017 -392.856127017 Force two-norm initial, final = 0.537943 1.22532e-09 Force max component initial, final = 0.484797 1.12352e-09 Final line search alpha, max atom move = 1 1.12352e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3606 | 0.3606 | 0.3606 | 0.0 | 81.96 Neigh | 0.019538 | 0.019538 | 0.019538 | 0.0 | 4.44 Comm | 0.014712 | 0.014712 | 0.014712 | 0.0 | 3.34 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.14 Other | | 0.04436 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298907 -392.81493 -392.81493 129.88504 -69.992561 101.63959 358.00808 -392.81493 0 299000 -392.81642 -392.81642 -5.0370171 -3.1066939 -3.7745081 -8.2298493 -392.81642 0 299100 -392.81643 -392.81643 -2.0411577 -1.3346446 -2.6399665 -2.1488621 -392.81643 0 299200 -392.81644 -392.81644 -2.2177911 -1.6198348 -1.6561086 -3.3774297 -392.81644 0 299300 -392.81644 -392.81644 -0.16156218 -0.34895767 -0.33099996 0.1952711 -392.81644 0 299400 -392.81644 -392.81644 -0.013008871 0.029744679 -0.022777152 -0.04599414 -392.81644 0 299500 -392.81644 -392.81644 -0.0012940067 -0.0015934685 0.0025216724 -0.0048102239 -392.81644 0 299600 -392.81644 -392.81644 3.7294644e-05 0.00014076765 -0.00017895166 0.00015006795 -392.81644 0 299700 -392.81644 -392.81644 7.8640794e-09 5.7757961e-08 1.0083637e-06 -1.0425294e-06 -392.81644 0 299748 -392.81644 -392.81644 3.3411139e-09 -8.9162439e-09 1.0052409e-08 8.8871765e-09 -392.81644 0 Loop time of 0.560224 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.814931334 -392.816440302 -392.816440302 Force two-norm initial, final = 0.471536 2.55672e-11 Force max component initial, final = 0.431011 1.2104e-11 Final line search alpha, max atom move = 1 1.2104e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4686 | 0.4686 | 0.4686 | 0.0 | 83.65 Neigh | 0.013553 | 0.013553 | 0.013553 | 0.0 | 2.42 Comm | 0.018444 | 0.018444 | 0.018444 | 0.0 | 3.29 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.14 Other | | 0.0587 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299748 -392.78276 -392.78276 110.59826 -36.790879 81.290341 287.29532 -392.78276 0 299800 -392.78375 -392.78375 -19.251299 -53.941372 -0.58511968 -3.2274063 -392.78375 0 299900 -392.78377 -392.78377 0.77331023 1.0433746 0.87888702 0.39766904 -392.78377 0 300000 -392.78377 -392.78377 0.12762384 -0.026208055 -0.1350462 0.54412579 -392.78377 0 300100 -392.78377 -392.78377 0.01757696 0.0168077 0.0041055115 0.031817668 -392.78377 0 300132 -392.78377 -392.78377 0.046663681 0.00084707807 0.094587821 0.044556143 -392.78377 0 Loop time of 0.246004 on 1 procs for 384 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.782762091 -392.783773094 -392.783773094 Force two-norm initial, final = 0.375538 0.000133336 Force max component initial, final = 0.34595 0.000113915 Final line search alpha, max atom move = 1 0.000113915 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19794 | 0.19794 | 0.19794 | 0.0 | 80.46 Neigh | 0.015404 | 0.015404 | 0.015404 | 0.0 | 6.26 Comm | 0.0083423 | 0.0083423 | 0.0083423 | 0.0 | 3.39 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.12 Other | | 0.02395 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300132 -392.75913 -392.75913 82.434106 -14.327084 52.752168 208.87723 -392.75913 0 300200 -392.75967 -392.75967 13.870049 15.177389 21.226878 5.2058793 -392.75967 0 300300 -392.75967 -392.75967 -0.5298959 -1.0144015 -0.59008056 0.014794319 -392.75967 0 300400 -392.75967 -392.75967 -0.88902272 0.167451 -0.4006356 -2.4338836 -392.75967 0 300500 -392.75967 -392.75967 0.50792158 0.39415522 0.22859592 0.90101359 -392.75967 0 300600 -392.75968 -392.75968 -0.020034922 -0.13389268 0.24022955 -0.16644164 -392.75968 0 300700 -392.75968 -392.75968 -0.00082041723 -0.0014638442 -0.0032803579 0.0022829504 -392.75968 0 300800 -392.75968 -392.75968 -0.0010536271 -0.001308357 -0.0006019789 -0.0012505455 -392.75968 0 300900 -392.75968 -392.75968 -1.3802707e-05 -1.4107216e-05 -1.3516663e-05 -1.3784243e-05 -392.75968 0 300969 -392.75968 -392.75968 2.1599156e-09 3.0886825e-09 1.2034555e-08 -8.6434912e-09 -392.75968 0 Loop time of 0.547536 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.759125328 -392.759675112 -392.759675112 Force two-norm initial, final = 0.26995 2.36194e-11 Force max component initial, final = 0.251567 1.44959e-11 Final line search alpha, max atom move = 1 1.44959e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45908 | 0.45908 | 0.45908 | 0.0 | 83.85 Neigh | 0.012595 | 0.012595 | 0.012595 | 0.0 | 2.30 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 3.22 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.13 Other | | 0.05729 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13139 Ave neighs/atom = 113.267 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300969 -392.74472 -392.74472 48.685418 -8.2975517 28.465492 125.88831 -392.74472 0 301000 -392.74491 -392.74491 -2.830188 -8.010387 9.7455002 -10.225677 -392.74491 0 301100 -392.74492 -392.74492 1.0919188 2.0595879 -0.74506066 1.9612292 -392.74492 0 301200 -392.74492 -392.74492 0.11878581 -1.0006175 -1.0960584 2.4530333 -392.74492 0 301300 -392.74492 -392.74492 0.48871814 0.26756041 1.0786323 0.1199617 -392.74492 0 301400 -392.74492 -392.74492 0.0091680511 0.010603288 -0.028451149 0.045352015 -392.74492 0 301500 -392.74492 -392.74492 -0.0010676556 -0.00080936186 -1.9481566e-05 -0.0023741235 -392.74492 0 301600 -392.74492 -392.74492 -2.9851437e-05 -1.3674411e-05 -2.7995928e-05 -4.7883973e-05 -392.74492 0 301700 -392.74492 -392.74492 4.2603691e-08 2.4071293e-08 5.9892166e-08 4.3847614e-08 -392.74492 0 301715 -392.74492 -392.74492 9.1229776e-10 -1.7578189e-09 9.7929053e-10 3.5154217e-09 -392.74492 0 Loop time of 0.469809 on 1 procs for 746 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.744721045 -392.744924663 -392.744924663 Force two-norm initial, final = 0.161752 8.08102e-12 Force max component initial, final = 0.151638 4.23442e-12 Final line search alpha, max atom move = 1 4.23442e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39634 | 0.39634 | 0.39634 | 0.0 | 84.36 Neigh | 0.0092463 | 0.0092463 | 0.0092463 | 0.0 | 1.97 Comm | 0.015112 | 0.015112 | 0.015112 | 0.0 | 3.22 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.04 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.13 Other | | 0.04834 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301715 -392.73928 -392.73928 14.545153 -7.3666363 8.7377952 42.2643 -392.73928 0 301800 -392.73931 -392.73931 -0.14034149 -0.2153022 -0.15375785 -0.051964421 -392.73931 0 301900 -392.73931 -392.73931 0.13387526 0.15293567 0.098651678 0.15003844 -392.73931 0 302000 -392.73931 -392.73931 0.071431431 0.14076923 0.048760037 0.024765025 -392.73931 0 302100 -392.73931 -392.73931 -0.023406263 -0.025783359 -0.011155368 -0.033280061 -392.73931 0 302177 -392.73931 -392.73931 1.2771992e-05 3.5057339e-05 2.3562513e-05 -2.0303876e-05 -392.73931 0 Loop time of 0.285062 on 1 procs for 462 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.739284482 -392.73931112 -392.73931112 Force two-norm initial, final = 0.0549444 8.96563e-08 Force max component initial, final = 0.0509133 4.22331e-08 Final line search alpha, max atom move = 1 4.22331e-08 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24402 | 0.24402 | 0.24402 | 0.0 | 85.60 Neigh | 0.001977 | 0.001977 | 0.001977 | 0.0 | 0.69 Comm | 0.0089707 | 0.0089707 | 0.0089707 | 0.0 | 3.15 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.13 Other | | 0.02964 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302177 -392.7426 -392.7426 -13.361717 8.5018113 -10.673542 -37.913421 -392.7426 0 302200 -392.74263 -392.74263 4.8999345 8.5885447 8.2747789 -2.1635201 -392.74263 0 302300 -392.74263 -392.74263 -0.28151874 0.33536732 -0.32152027 -0.85840328 -392.74263 0 302400 -392.74263 -392.74263 0.012378435 0.012182924 0.012987026 0.011965354 -392.74263 0 302500 -392.74263 -392.74263 -3.247098e-05 -7.2509766e-05 3.1714113e-06 -2.8074587e-05 -392.74263 0 302600 -392.74263 -392.74263 -2.2136629e-08 -2.2539846e-08 -2.2722648e-08 -2.1147392e-08 -392.74263 0 302678 -392.74263 -392.74263 -2.095778e-09 -2.5438478e-09 -1.2932457e-09 -2.4502405e-09 -392.74263 0 Loop time of 0.321842 on 1 procs for 501 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 = -392.742601024 -392.742629525 -392.742629525 Force two-norm initial, final = 0.0512669 9.30086e-12 Force max component initial, final = 0.0456733 3.06439e-12 Final line search alpha, max atom move = 1 3.06439e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27341 | 0.27341 | 0.27341 | 0.0 | 84.95 Neigh | 0.0037558 | 0.0037558 | 0.0037558 | 0.0 | 1.17 Comm | 0.010338 | 0.010338 | 0.010338 | 0.0 | 3.21 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.04 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.13 Other | | 0.0338 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13161 ave 13161 max 13161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13161 Ave neighs/atom = 113.457 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302678 -392.75499 -392.75499 -47.946608 8.0370118 -30.241104 -121.63573 -392.75499 0 302700 -392.75518 -392.75518 -17.942012 4.3127183 -37.847201 -20.291552 -392.75518 0 302800 -392.7552 -392.7552 0.03452809 1.2803694 0.12308722 -1.2998723 -392.7552 0 302900 -392.7552 -392.7552 0.023312055 0.0026167186 0.028030209 0.039289237 -392.7552 0 303000 -392.7552 -392.7552 -0.0035044894 -0.011070337 0.0031606969 -0.0026038284 -392.7552 0 303100 -392.7552 -392.7552 -0.00028323686 -0.00059307665 -0.00024021215 -1.6421793e-05 -392.7552 0 303132 -392.7552 -392.7552 -0.00096896133 -0.0013160533 -0.00072135326 -0.00086947741 -392.7552 0 Loop time of 0.287962 on 1 procs for 454 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 = -392.754986082 -392.755199417 -392.755199417 Force two-norm initial, final = 0.157551 2.54112e-06 Force max component initial, final = 0.146528 1.58521e-06 Final line search alpha, max atom move = 1 1.58521e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23822 | 0.23822 | 0.23822 | 0.0 | 82.73 Neigh | 0.010939 | 0.010939 | 0.010939 | 0.0 | 3.80 Comm | 0.0094616 | 0.0094616 | 0.0094616 | 0.0 | 3.29 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.14 Other | | 0.02886 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303132 -392.77668 -392.77668 -82.162966 12.180121 -55.85075 -202.81827 -392.77668 0 303200 -392.77724 -392.77724 -5.0015639 -20.861472 2.7904794 3.0663006 -392.77724 0 303300 -392.77725 -392.77725 -0.036100587 -0.085725476 0.02619807 -0.048774356 -392.77725 0 303400 -392.77725 -392.77725 9.7639431e-05 0.0077901458 0.010868264 -0.018365492 -392.77725 0 303500 -392.77725 -392.77725 0.0015742115 -0.0010008268 0.0034703056 0.0022531557 -392.77725 0 303600 -392.77725 -392.77725 1.4127825e-07 3.2326024e-07 1.4279119e-07 -4.2216698e-08 -392.77725 0 303700 -392.77725 -392.77725 4.2710496e-09 4.4923061e-09 2.7771553e-09 5.5436873e-09 -392.77725 0 303726 -392.77725 -392.77725 -1.2913887e-08 -1.242089e-08 -4.1009872e-09 -2.2219785e-08 -392.77725 0 Loop time of 0.381767 on 1 procs for 594 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 = -392.776681357 -392.777254121 -392.777254121 Force two-norm initial, final = 0.263671 3.26091e-11 Force max component initial, final = 0.244302 2.67651e-11 Final line search alpha, max atom move = 1 2.67651e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31671 | 0.31671 | 0.31671 | 0.0 | 82.96 Neigh | 0.013592 | 0.013592 | 0.013592 | 0.0 | 3.56 Comm | 0.012484 | 0.012484 | 0.012484 | 0.0 | 3.27 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.13 Other | | 0.03838 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303726 -392.80697 -392.80697 -105.43896 34.339553 -81.478184 -269.17823 -392.80697 0 303800 -392.80797 -392.80797 -5.9240963 -12.665711 -6.7300884 1.6235107 -392.80797 0 303900 -392.80798 -392.80798 0.55820105 -0.14190106 0.73571637 1.0807878 -392.80798 0 304000 -392.80799 -392.80799 0.25506553 0.47852369 0.27255492 0.014117973 -392.80799 0 304100 -392.80799 -392.80799 -0.0065063454 -0.0060965967 -0.03552032 0.022097881 -392.80799 0 304200 -392.80799 -392.80799 -0.0023287781 -0.0051930243 0.002310102 -0.0041034118 -392.80799 0 304280 -392.80799 -392.80799 -1.8696867e-07 9.2323642e-05 1.3533465e-05 -0.00010641801 -392.80799 0 Loop time of 0.360059 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.806974078 -392.807985146 -392.807985146 Force two-norm initial, final = 0.354091 6.57774e-07 Force max component initial, final = 0.324189 1.28171e-07 Final line search alpha, max atom move = 1 1.28171e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29203 | 0.29203 | 0.29203 | 0.0 | 81.11 Neigh | 0.019987 | 0.019987 | 0.019987 | 0.0 | 5.55 Comm | 0.012025 | 0.012025 | 0.012025 | 0.0 | 3.34 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.14 Other | | 0.03541 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304280 -392.84436 -392.84436 -114.05211 68.200722 -97.19737 -313.15969 -392.84436 0 304300 -392.84555 -392.84555 -15.387379 -89.887102 28.421124 15.30384 -392.84555 0 304400 -392.84574 -392.84574 -15.488002 -19.141606 -29.074651 1.7522505 -392.84574 0 304500 -392.84576 -392.84576 -0.9728516 0.64530621 -1.9426616 -1.6211994 -392.84576 0 304600 -392.84576 -392.84576 0.68478599 1.1045914 0.95823992 -0.0084733108 -392.84576 0 304700 -392.84576 -392.84576 0.025692432 0.21654038 -0.0015542192 -0.13790886 -392.84576 0 304750 -392.84576 -392.84576 -0.00073884688 0.0077453172 -0.0043965089 -0.0055653489 -392.84576 0 Loop time of 0.348289 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.84436029 -392.845757457 -392.845757457 Force two-norm initial, final = 0.418303 2.71564e-05 Force max component initial, final = 0.377088 9.32328e-06 Final line search alpha, max atom move = 1 9.32328e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26515 | 0.26515 | 0.26515 | 0.0 | 76.13 Neigh | 0.036726 | 0.036726 | 0.036726 | 0.0 | 10.54 Comm | 0.012597 | 0.012597 | 0.012597 | 0.0 | 3.62 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.12 Other | | 0.0333 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304750 -392.88642 -392.88642 -108.87407 110.9446 -103.38286 -334.18396 -392.88642 0 304800 -392.888 -392.888 7.6008253 21.480855 19.530763 -18.209142 -392.888 0 304900 -392.88805 -392.88805 -0.058367742 -0.081892802 0.83864182 -0.93185224 -392.88805 0 305000 -392.88806 -392.88806 0.2792229 0.40343513 0.08372319 0.35051038 -392.88806 0 305100 -392.88806 -392.88806 0.036236538 0.048495699 0.018816123 0.041397792 -392.88806 0 305200 -392.88806 -392.88806 4.1623255e-10 1.5193589e-09 -1.0297145e-08 1.0026483e-08 -392.88806 0 305255 -392.88806 -392.88806 3.2692765e-09 2.1813949e-08 1.9042518e-08 -3.1048638e-08 -392.88806 0 Loop time of 0.345423 on 1 procs for 505 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.886420545 -392.888055099 -392.888055099 Force two-norm initial, final = 0.457747 5.33059e-11 Force max component initial, final = 0.402324 3.73835e-11 Final line search alpha, max atom move = 1 3.73835e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2767 | 0.2767 | 0.2767 | 0.0 | 80.11 Neigh | 0.022231 | 0.022231 | 0.022231 | 0.0 | 6.44 Comm | 0.011843 | 0.011843 | 0.011843 | 0.0 | 3.43 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.13 Other | | 0.03413 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305255 -392.93023 -392.93023 -112.76231 116.41996 -102.89662 -351.81028 -392.93023 0 305300 -392.93195 -392.93195 -1.7056907 2.0810677 -2.4977526 -4.7003871 -392.93195 0 305400 -392.93203 -392.93203 -1.5157366 -1.7660765 -3.6744069 0.89327366 -392.93203 0 305500 -392.93203 -392.93203 -0.32112249 -0.34738481 -0.30730788 -0.30867477 -392.93203 0 305600 -392.93203 -392.93203 -0.0080627826 0.15829086 -0.046608668 -0.13587054 -392.93203 0 305700 -392.93203 -392.93203 -0.00100865 -0.0073430991 0.0062160214 -0.0018988721 -392.93203 0 305800 -392.93203 -392.93203 -0.00067100462 -0.00080607264 -0.00067591322 -0.000531028 -392.93203 0 305900 -392.93203 -392.93203 -3.0675836e-06 -4.4800964e-06 -4.3499701e-06 -3.7268411e-07 -392.93203 0 306000 -392.93203 -392.93203 1.4497726e-08 6.7711906e-08 1.3247266e-08 -3.7465994e-08 -392.93203 0 306042 -392.93203 -392.93203 4.3285772e-10 -9.3322554e-09 -2.2678544e-10 1.0857614e-08 -392.93203 0 Loop time of 0.519646 on 1 procs for 787 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.930229779 -392.932029118 -392.932029118 Force two-norm initial, final = 0.479256 2.29838e-11 Force max component initial, final = 0.423461 1.30706e-11 Final line search alpha, max atom move = 1 1.30706e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43031 | 0.43031 | 0.43031 | 0.0 | 82.81 Neigh | 0.018846 | 0.018846 | 0.018846 | 0.0 | 3.63 Comm | 0.017001 | 0.017001 | 0.017001 | 0.0 | 3.27 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.13 Other | | 0.05268 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306042 -392.97281 -392.97281 -101.039 131.75159 -94.732321 -340.13628 -392.97281 0 306100 -392.97436 -392.97436 -0.030862322 -0.132224 18.230126 -18.190489 -392.97436 0 306200 -392.97444 -392.97444 -0.091613612 -0.17951125 -0.23002675 0.13469717 -392.97444 0 306300 -392.97444 -392.97444 -0.18721492 -0.31237712 -0.24974919 0.00048154724 -392.97444 0 306400 -392.97444 -392.97444 -0.011612925 -0.2182005 0.4819176 -0.29855588 -392.97444 0 306500 -392.97444 -392.97444 -0.29015941 0.082920711 -0.28536344 -0.66803549 -392.97444 0 306600 -392.97444 -392.97444 -0.0014477535 0.032721439 0.036083166 -0.073147866 -392.97444 0 306700 -392.97444 -392.97444 -0.005908911 -0.0074343658 -0.022232753 0.011940385 -392.97444 0 306800 -392.97444 -392.97444 4.5443276e-05 0.00033873882 0.00039609 -0.00059849899 -392.97444 0 306844 -392.97444 -392.97444 1.2556971e-05 3.5195231e-05 5.4279904e-05 -5.1804221e-05 -392.97444 0 Loop time of 0.528235 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.972813468 -392.974441324 -392.974441324 Force two-norm initial, final = 0.468239 1.07451e-07 Force max component initial, final = 0.409325 6.53165e-08 Final line search alpha, max atom move = 1 6.53165e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43342 | 0.43342 | 0.43342 | 0.0 | 82.05 Neigh | 0.024193 | 0.024193 | 0.024193 | 0.0 | 4.58 Comm | 0.017453 | 0.017453 | 0.017453 | 0.0 | 3.30 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.14 Other | | 0.05227 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306844 -393.00872 -393.00872 -64.520695 161.98236 -80.401812 -275.14263 -393.00872 0 306900 -393.00971 -393.00971 6.7099255 7.8656332 1.8168192 10.447324 -393.00971 0 307000 -393.00977 -393.00977 -1.1327548 -1.7728558 4.6976027 -6.3230114 -393.00977 0 307100 -393.00977 -393.00977 -0.62181426 -1.492346 -1.0576939 0.6845972 -393.00977 0 307200 -393.00977 -393.00977 0.013156807 -0.070496244 -0.11838138 0.22834805 -393.00977 0 307300 -393.00977 -393.00977 -0.0036540688 -0.0018277781 -0.012965936 0.0038315075 -393.00977 0 307400 -393.00977 -393.00977 -0.00021512684 -0.00020870041 -0.00032879381 -0.00010788629 -393.00977 0 307500 -393.00977 -393.00977 0.00016400507 0.0001572489 0.00014865878 0.00018610754 -393.00977 0 307600 -393.00977 -393.00977 -2.3287188e-08 5.5992104e-07 -2.6876436e-06 2.057861e-06 -393.00977 0 307641 -393.00977 -393.00977 1.3420183e-08 1.8087685e-08 1.8952989e-08 3.2198758e-09 -393.00977 0 Loop time of 0.546309 on 1 procs for 797 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.008717961 -393.009768441 -393.009768441 Force two-norm initial, final = 0.406763 3.88498e-11 Force max component initial, final = 0.331051 2.28043e-11 Final line search alpha, max atom move = 1 2.28043e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43953 | 0.43953 | 0.43953 | 0.0 | 80.45 Neigh | 0.033305 | 0.033305 | 0.033305 | 0.0 | 6.10 Comm | 0.018401 | 0.018401 | 0.018401 | 0.0 | 3.37 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.13 Other | | 0.0542 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307641 -393.03169 -393.03169 -29.999313 149.34575 -68.2802 -171.06349 -393.03169 0 307700 -393.0321 -393.0321 19.655622 17.002179 23.750821 18.213867 -393.0321 0 307800 -393.03211 -393.03211 3.8935612 2.4426221 5.8014892 3.4365722 -393.03211 0 307900 -393.03211 -393.03211 0.0044554433 0.025146638 -0.01820784 0.006427532 -393.03211 0 307955 -393.03211 -393.03211 -0.002918261 -0.064215332 0.078888605 -0.023428056 -393.03211 0 Loop time of 0.206194 on 1 procs for 314 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 = -393.031694087 -393.032107343 -393.032107343 Force two-norm initial, final = 0.290839 0.000128045 Force max component initial, final = 0.205799 9.49137e-05 Final line search alpha, max atom move = 1 9.49137e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16677 | 0.16677 | 0.16677 | 0.0 | 80.88 Neigh | 0.012261 | 0.012261 | 0.012261 | 0.0 | 5.95 Comm | 0.0068884 | 0.0068884 | 0.0068884 | 0.0 | 3.34 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.12 Other | | 0.01997 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307955 -393.03724 -393.03724 1.9209869 101.87822 -57.817976 -38.29728 -393.03724 0 308000 -393.03728 -393.03728 -1.2552792 -1.8887971 0.73200316 -2.6090438 -393.03728 0 308100 -393.03728 -393.03728 0.060003975 1.2358906 0.99002499 -2.0459036 -393.03728 0 308200 -393.03728 -393.03728 -0.062164453 -0.056935067 -0.25872664 0.12916835 -393.03728 0 308300 -393.03728 -393.03728 0.021658605 -0.06389158 -0.19573049 0.32459789 -393.03728 0 308400 -393.03728 -393.03728 0.080765763 0.13713038 0.014440085 0.090726827 -393.03728 0 308486 -393.03728 -393.03728 -0.0001071827 0.0093915676 -0.0075706888 -0.002142427 -393.03728 0 Loop time of 0.334052 on 1 procs for 531 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 = -393.037235779 -393.037284247 -393.037284247 Force two-norm initial, final = 0.149259 2.21355e-05 Force max component initial, final = 0.122558 1.12963e-05 Final line search alpha, max atom move = 1 1.12963e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28531 | 0.28531 | 0.28531 | 0.0 | 85.41 Neigh | 0.0034695 | 0.0034695 | 0.0034695 | 0.0 | 1.04 Comm | 0.010514 | 0.010514 | 0.010514 | 0.0 | 3.15 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.13 Other | | 0.03424 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308486 -393.02266 -393.02266 46.681726 60.223258 -41.678798 121.50072 -393.02266 0 308500 -393.02288 -393.02288 -3.0265556 -4.7964532 -2.9180035 -1.3652102 -393.02288 0 308600 -393.02292 -393.02292 -0.72075007 -1.6439423 -1.2425879 0.72427995 -393.02292 0 308700 -393.02292 -393.02292 0.21306026 0.10642977 1.2741062 -0.74135522 -393.02292 0 308800 -393.02292 -393.02292 0.16909578 0.087580027 0.39163998 0.028067325 -393.02292 0 308900 -393.02292 -393.02292 -0.33827446 0.16287734 -0.37278918 -0.80491153 -393.02292 0 309000 -393.02292 -393.02292 -0.0041614211 -0.084065948 0.046509593 0.025072092 -393.02292 0 309100 -393.02292 -393.02292 0.0030825356 0.0021502068 -0.011293853 0.018391253 -393.02292 0 309200 -393.02292 -393.02292 -0.018332867 -0.021078856 -0.014779222 -0.019140524 -393.02292 0 309300 -393.02292 -393.02292 -0.00030270136 -0.00012214508 -0.0004569102 -0.00032904878 -393.02292 0 309400 -393.02292 -393.02292 -1.015964e-05 -1.369296e-05 -3.6201933e-06 -1.3165765e-05 -393.02292 0 309500 -393.02292 -393.02292 -5.082563e-08 -2.7029015e-07 -8.7750008e-08 2.0556327e-07 -393.02292 0 309577 -393.02292 -393.02292 2.4310444e-10 2.5646954e-09 -3.712403e-09 1.877021e-09 -393.02292 0 Loop time of 0.716205 on 1 procs for 1091 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 = -393.022663747 -393.022917217 -393.022917217 Force two-norm initial, final = 0.177988 8.40172e-12 Force max component initial, final = 0.146164 4.46661e-12 Final line search alpha, max atom move = 1 4.46661e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60741 | 0.60741 | 0.60741 | 0.0 | 84.81 Neigh | 0.0099785 | 0.0099785 | 0.0099785 | 0.0 | 1.39 Comm | 0.022791 | 0.022791 | 0.022791 | 0.0 | 3.18 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.03 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.14 Other | | 0.07483 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309577 -392.98814 -392.98814 86.44743 2.7510313 -27.827446 284.41871 -392.98814 0 309600 -392.98914 -392.98914 -2.872978 -2.6413688 -6.336127 0.35856193 -392.98914 0 309700 -392.98924 -392.98924 -3.326135 -1.8743722 -3.4567046 -4.6473281 -392.98924 0 309800 -392.98924 -392.98924 -0.80636395 -1.2924355 -0.47037736 -0.65627894 -392.98924 0 309900 -392.98924 -392.98924 -0.11845193 -0.050648982 -0.20054252 -0.10416428 -392.98924 0 310000 -392.98924 -392.98924 -0.21197375 0.00080731852 -0.52437653 -0.11235203 -392.98924 0 310100 -392.98924 -392.98924 -0.00083693745 -0.0059807027 0.0021332143 0.0013366761 -392.98924 0 310200 -392.98924 -392.98924 -0.00039702837 -0.0005336301 9.8661749e-05 -0.00075611677 -392.98924 0 310300 -392.98924 -392.98924 2.3450127e-05 2.352885e-05 2.299032e-05 2.3831213e-05 -392.98924 0 310400 -392.98924 -392.98924 1.4528646e-08 3.5186862e-08 4.906015e-08 -4.0661074e-08 -392.98924 0 310425 -392.98924 -392.98924 7.1542709e-08 5.7330526e-08 3.7666005e-08 1.196316e-07 -392.98924 0 Loop time of 0.572911 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.98814123 -392.989236439 -392.989236439 Force two-norm initial, final = 0.35924 1.66751e-10 Force max component initial, final = 0.342176 1.43907e-10 Final line search alpha, max atom move = 1 1.43907e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47452 | 0.47452 | 0.47452 | 0.0 | 82.83 Neigh | 0.019614 | 0.019614 | 0.019614 | 0.0 | 3.42 Comm | 0.018883 | 0.018883 | 0.018883 | 0.0 | 3.30 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.14 Other | | 0.05892 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310425 -392.93683 -392.93683 126.20359 -46.40917 -9.293064 434.31301 -392.93683 0 310500 -392.9391 -392.9391 9.0161096 19.533575 3.3916188 4.1231346 -392.9391 0 310600 -392.93915 -392.93915 -1.7834938 0.62649182 -4.6658966 -1.3110768 -392.93915 0 310700 -392.93916 -392.93916 -0.017036468 -0.76126114 0.80932966 -0.099177922 -392.93916 0 310800 -392.93916 -392.93916 -0.12763879 -0.12420899 -0.12395567 -0.13475172 -392.93916 0 310900 -392.93916 -392.93916 0.029996218 -0.0024101937 0.076036176 0.01636267 -392.93916 0 311000 -392.93916 -392.93916 0.0016218289 0.00024762242 0.0055638081 -0.00094594372 -392.93916 0 311016 -392.93916 -392.93916 -0.00043021908 -0.0015030873 0.00077842493 -0.00056599489 -392.93916 0 Loop time of 0.408448 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.936825816 -392.939159531 -392.939159531 Force two-norm initial, final = 0.547006 2.18728e-06 Force max component initial, final = 0.522576 1.80924e-06 Final line search alpha, max atom move = 1 1.80924e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32107 | 0.32107 | 0.32107 | 0.0 | 78.61 Neigh | 0.033464 | 0.033464 | 0.033464 | 0.0 | 8.19 Comm | 0.014129 | 0.014129 | 0.014129 | 0.0 | 3.46 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.12 Other | | 0.03918 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311016 -392.87481 -392.87481 172.05327 -55.782195 18.006416 553.93558 -392.87481 0 311100 -392.87833 -392.87833 -15.209945 -37.195481 7.7157336 -16.150088 -392.87833 0 311200 -392.87842 -392.87842 0.20716057 -0.20605921 0.59457348 0.23296744 -392.87842 0 311300 -392.87842 -392.87842 0.74975891 0.34181896 2.2466687 -0.3392109 -392.87842 0 311400 -392.87842 -392.87842 -0.056565871 -0.20458676 0.063753576 -0.028864429 -392.87842 0 311500 -392.87842 -392.87842 -0.00076144337 -0.00075104357 -0.00062962579 -0.00090366074 -392.87842 0 311600 -392.87842 -392.87842 -5.2828463e-06 -3.4702585e-06 -1.9099436e-06 -1.0468337e-05 -392.87842 0 311660 -392.87842 -392.87842 -5.5586255e-08 1.6362528e-07 -2.3038056e-07 -1.0000349e-07 -392.87842 0 Loop time of 0.422298 on 1 procs for 644 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 = -392.874814953 -392.878415897 -392.878415897 Force two-norm initial, final = 0.696133 1.00152e-09 Force max component initial, final = 0.666636 2.77319e-10 Final line search alpha, max atom move = 1 2.77319e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34076 | 0.34076 | 0.34076 | 0.0 | 80.69 Neigh | 0.025324 | 0.025324 | 0.025324 | 0.0 | 6.00 Comm | 0.014291 | 0.014291 | 0.014291 | 0.0 | 3.38 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.13 Other | | 0.04128 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311660 -392.80935 -392.80935 205.5125 -48.980324 42.561018 622.9568 -392.80935 0 311700 -392.81348 -392.81348 17.72632 17.113618 21.554515 14.510825 -392.81348 0 311800 -392.81374 -392.81374 0.30304737 -2.4801866 3.8746545 -0.48532577 -392.81374 0 311900 -392.81375 -392.81375 -0.74341951 -1.3808155 -0.82690707 -0.022535947 -392.81375 0 312000 -392.81375 -392.81375 -0.12206374 -0.84507348 0.26695322 0.21192905 -392.81375 0 312100 -392.81375 -392.81375 0.0053990615 0.0022172734 0.0093810381 0.0045988729 -392.81375 0 312200 -392.81375 -392.81375 0.0003208314 2.1173836e-05 -0.00088934692 0.0018306673 -392.81375 0 312277 -392.81375 -392.81375 -2.5528757e-06 -1.5862315e-06 -1.6270889e-06 -4.4453068e-06 -392.81375 0 Loop time of 0.413105 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.809350077 -392.813751537 -392.813751537 Force two-norm initial, final = 0.781805 8.78598e-09 Force max component initial, final = 0.7499 5.35024e-09 Final line search alpha, max atom move = 1 5.35024e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33206 | 0.33206 | 0.33206 | 0.0 | 80.38 Neigh | 0.026073 | 0.026073 | 0.026073 | 0.0 | 6.31 Comm | 0.013943 | 0.013943 | 0.013943 | 0.0 | 3.38 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.13 Other | | 0.04039 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13186 Ave neighs/atom = 113.672 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312277 -392.74628 -392.74628 214.84428 -45.379841 54.034632 635.87804 -392.74628 0 312300 -392.75039 -392.75039 5.9687986 2.9268575 8.1733621 6.8061762 -392.75039 0 312400 -392.75075 -392.75075 -11.08391 -16.006195 -8.6675141 -8.5780219 -392.75075 0 312500 -392.75076 -392.75076 1.0065629 -0.88724032 0.46675945 3.4401696 -392.75076 0 312600 -392.75076 -392.75076 0.27776417 0.73177458 1.2420951 -1.1405771 -392.75076 0 312700 -392.75076 -392.75076 0.080677267 0.13859438 0.15365618 -0.050218752 -392.75076 0 312800 -392.75076 -392.75076 0.52159581 0.47577716 0.1773985 0.91161177 -392.75076 0 312900 -392.75076 -392.75076 0.084796225 0.071021826 0.092105385 0.091261463 -392.75076 0 313000 -392.75076 -392.75076 -0.021898452 -0.072947582 -0.17335488 0.1806071 -392.75076 0 313100 -392.75076 -392.75076 -0.0034581191 -0.0052447351 -0.0071591157 0.0020294935 -392.75076 0 313200 -392.75076 -392.75076 -1.4396272e-06 -1.6167413e-05 -1.1511832e-05 2.3360364e-05 -392.75076 0 313300 -392.75076 -392.75076 -7.9912352e-08 -1.7391414e-06 1.2316033e-06 2.6780101e-07 -392.75076 0 313400 -392.75076 -392.75076 -1.328923e-09 -1.1615621e-08 -5.8772044e-09 1.3506056e-08 -392.75076 0 313435 -392.75076 -392.75076 -4.8721457e-10 -1.806833e-09 -8.2477077e-11 4.2766641e-10 -392.75076 0 Loop time of 0.764983 on 1 procs for 1158 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.746278977 -392.750764927 -392.750764927 Force two-norm initial, final = 0.797867 2.6109e-12 Force max component initial, final = 0.765707 2.17692e-12 Final line search alpha, max atom move = 1 2.17692e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62578 | 0.62578 | 0.62578 | 0.0 | 81.80 Neigh | 0.036386 | 0.036386 | 0.036386 | 0.0 | 4.76 Comm | 0.025576 | 0.025576 | 0.025576 | 0.0 | 3.34 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.14 Other | | 0.07598 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313435 -392.68909 -392.68909 197.05686 -57.268763 49.564668 598.87469 -392.68909 0 313500 -392.69291 -392.69291 3.6100643 -0.63236349 0.91638732 10.546169 -392.69291 0 313600 -392.693 -392.693 3.9076204 2.9203526 3.9756277 4.8268808 -392.693 0 313700 -392.693 -392.693 -1.168082 -3.0206108 -0.8204068 0.33677175 -392.693 0 313800 -392.693 -392.693 -0.35848665 -0.46601244 -0.058883979 -0.55056353 -392.693 0 313900 -392.693 -392.693 -0.014794007 -0.014613365 0.0099449027 -0.039713559 -392.693 0 313946 -392.693 -392.693 -0.00041838022 -0.055641042 0.016509413 0.037876488 -392.693 0 Loop time of 0.344151 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.689094471 -392.693003202 -392.693003202 Force two-norm initial, final = 0.752223 8.65296e-05 Force max component initial, final = 0.721405 6.70589e-05 Final line search alpha, max atom move = 1 6.70589e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27447 | 0.27447 | 0.27447 | 0.0 | 79.75 Neigh | 0.024094 | 0.024094 | 0.024094 | 0.0 | 7.00 Comm | 0.011784 | 0.011784 | 0.011784 | 0.0 | 3.42 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.13 Other | | 0.03327 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313946 -392.63854 -392.63854 147.06061 -105.03685 36.005302 510.21337 -392.63854 0 314000 -392.64126 -392.64126 15.591034 34.281332 10.567253 1.9245162 -392.64126 0 314100 -392.64135 -392.64135 -0.56511178 1.5782869 -2.1569645 -1.1166578 -392.64135 0 314200 -392.64136 -392.64136 0.32394419 1.0173487 0.48757623 -0.53309238 -392.64136 0 314300 -392.64136 -392.64136 -1.0679765 -1.2692513 -1.000489 -0.93418926 -392.64136 0 314400 -392.64136 -392.64136 -0.091644215 -0.11982614 -0.096305644 -0.05880086 -392.64136 0 314500 -392.64136 -392.64136 -0.03964247 -0.034402826 -0.035157578 -0.049367007 -392.64136 0 314600 -392.64136 -392.64136 0.0002246122 0.00054778288 0.00065116241 -0.00052510868 -392.64136 0 314700 -392.64136 -392.64136 -1.5321573e-06 5.2043459e-05 -2.6531933e-05 -3.0107998e-05 -392.64136 0 314800 -392.64136 -392.64136 -4.3049555e-08 3.0426553e-06 2.1109899e-06 -5.2827939e-06 -392.64136 0 314900 -392.64136 -392.64136 -7.8067497e-07 -1.2255538e-06 -1.0773594e-06 -3.9111717e-08 -392.64136 0 315000 -392.64136 -392.64136 -2.7321592e-08 -8.8023014e-08 -6.5995906e-08 7.2054142e-08 -392.64136 0 315100 -392.64136 -392.64136 8.1911493e-09 -3.7977184e-08 3.1215259e-08 3.1335373e-08 -392.64136 0 315111 -392.64136 -392.64136 9.7400343e-09 1.1552592e-08 1.5827943e-08 1.8395682e-09 -392.64136 0 Loop time of 0.740419 on 1 procs for 1165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.63854404 -392.641356874 -392.641356874 Force two-norm initial, final = 0.650324 2.81877e-11 Force max component initial, final = 0.614808 1.90764e-11 Final line search alpha, max atom move = 1 1.90764e-11 Iterations, force evaluations = 1165 2329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61686 | 0.61686 | 0.61686 | 0.0 | 83.31 Neigh | 0.023842 | 0.023842 | 0.023842 | 0.0 | 3.22 Comm | 0.024173 | 0.024173 | 0.024173 | 0.0 | 3.26 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.03 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.13 Other | | 0.07432 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315111 -392.59405 -392.59405 115.49603 -94.955953 23.977515 417.46654 -392.59405 0 315200 -392.59596 -392.59596 -1.3722244 -1.1672747 -2.7809067 -0.16849179 -392.59596 0 315300 -392.59598 -392.59598 -1.1976475 -0.24080136 -1.2651132 -2.0870279 -392.59598 0 315400 -392.59598 -392.59598 -0.58138866 -1.906451 -0.52372041 0.68600541 -392.59598 0 315500 -392.59598 -392.59598 1.1495715 1.4998039 1.0140784 0.93483208 -392.59598 0 315600 -392.59598 -392.59598 0.0012080082 0.0038552502 -0.0098082433 0.0095770178 -392.59598 0 315700 -392.59598 -392.59598 -0.00066593819 -0.0011320991 -0.0004986199 -0.00036709558 -392.59598 0 315800 -392.59598 -392.59598 -0.00014028285 3.5835761e-05 -0.00020061239 -0.00025607192 -392.59598 0 315815 -392.59598 -392.59598 -3.4641313e-06 0.00017532926 -0.00014602831 -3.9693339e-05 -392.59598 0 Loop time of 0.453709 on 1 procs for 704 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 = -392.59405086 -392.595979843 -392.595979843 Force two-norm initial, final = 0.534984 2.94282e-07 Force max component initial, final = 0.503174 2.11397e-07 Final line search alpha, max atom move = 1 2.11397e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37358 | 0.37358 | 0.37358 | 0.0 | 82.34 Neigh | 0.018913 | 0.018913 | 0.018913 | 0.0 | 4.17 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 3.37 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.13 Other | | 0.04521 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315815 -392.55728 -392.55728 100.19786 -47.186551 9.4400881 338.34005 -392.55728 0 315900 -392.55857 -392.55857 -1.1761734 0.027277735 -2.0996318 -1.4561661 -392.55857 0 316000 -392.55858 -392.55858 0.3271665 -0.073879419 0.17273386 0.88264506 -392.55858 0 316100 -392.55858 -392.55858 0.020578074 0.034157016 -0.051353658 0.078930863 -392.55858 0 316120 -392.55858 -392.55858 -0.0019925606 -0.062384225 0.019040712 0.03736583 -392.55858 0 Loop time of 0.204035 on 1 procs for 305 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.557281553 -392.558578554 -392.558578554 Force two-norm initial, final = 0.427421 9.39616e-05 Force max component initial, final = 0.407884 7.52251e-05 Final line search alpha, max atom move = 1 7.52251e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16235 | 0.16235 | 0.16235 | 0.0 | 79.57 Neigh | 0.014613 | 0.014613 | 0.014613 | 0.0 | 7.16 Comm | 0.0070133 | 0.0070133 | 0.0070133 | 0.0 | 3.44 Output | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.02 Modify | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.13 Other | | 0.01976 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316120 -392.52968 -392.52968 78.678021 -14.115871 -7.5082973 257.65823 -392.52968 0 316200 -392.53043 -392.53043 3.379597 1.9173814 6.7128309 1.5085788 -392.53043 0 316300 -392.53044 -392.53044 0.91850452 0.98889697 0.55645306 1.2101635 -392.53044 0 316400 -392.53044 -392.53044 -0.031532716 -0.078546473 -0.029494805 0.013443131 -392.53044 0 316500 -392.53044 -392.53044 -0.0045130579 0.00049708791 0.0046698287 -0.01870609 -392.53044 0 316582 -392.53044 -392.53044 5.2644317e-06 0.00058262846 0.00074249798 -0.0013093331 -392.53044 0 Loop time of 0.321042 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.529683034 -392.530440765 -392.530440765 Force two-norm initial, final = 0.322996 2.32764e-06 Force max component initial, final = 0.310673 1.57868e-06 Final line search alpha, max atom move = 1 1.57868e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26046 | 0.26046 | 0.26046 | 0.0 | 81.13 Neigh | 0.016042 | 0.016042 | 0.016042 | 0.0 | 5.00 Comm | 0.010815 | 0.010815 | 0.010815 | 0.0 | 3.37 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.13 Other | | 0.03322 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316582 -392.51162 -392.51162 53.925897 -1.9473814 -12.068182 175.79326 -392.51162 0 316600 -392.51192 -392.51192 -12.405501 5.3663707 -0.75523847 -41.827634 -392.51192 0 316700 -392.51197 -392.51197 -0.38732117 -0.62484535 1.2287393 -1.7658575 -392.51197 0 316800 -392.51197 -392.51197 -0.1668316 -0.11210147 -0.22215219 -0.16624114 -392.51197 0 316900 -392.51197 -392.51197 -0.30340117 -0.14382411 -0.75354239 -0.012837005 -392.51197 0 317000 -392.51197 -392.51197 -0.073532961 0.038891919 -0.17669676 -0.082794039 -392.51197 0 317016 -392.51197 -392.51197 -0.00047182575 -0.00035096474 -0.0024373621 0.0013728496 -392.51197 0 Loop time of 0.298675 on 1 procs for 434 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 = -392.511623997 -392.511973453 -392.511973453 Force two-norm initial, final = 0.220152 1.25704e-05 Force max component initial, final = 0.211994 2.93965e-06 Final line search alpha, max atom move = 1 2.93965e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24379 | 0.24379 | 0.24379 | 0.0 | 81.62 Neigh | 0.013531 | 0.013531 | 0.013531 | 0.0 | 4.53 Comm | 0.010075 | 0.010075 | 0.010075 | 0.0 | 3.37 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.14 Other | | 0.03077 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317016 -392.50279 -392.50279 25.659212 -6.1726584 -8.839551 91.989844 -392.50279 0 317100 -392.50288 -392.50288 -1.7270086 -1.2408374 -0.80211259 -3.1380757 -392.50288 0 317200 -392.50288 -392.50288 -0.042203459 -0.081142475 0.010468159 -0.055936062 -392.50288 0 317247 -392.50288 -392.50288 0.018254997 0.026885143 -0.0010954995 0.028975346 -392.50288 0 Loop time of 0.148086 on 1 procs for 231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.50278804 -392.502880151 -392.502880151 Force two-norm initial, final = 0.115304 6.80552e-05 Force max component initial, final = 0.110944 3.49448e-05 Final line search alpha, max atom move = 1 3.49448e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11941 | 0.11941 | 0.11941 | 0.0 | 80.64 Neigh | 0.009073 | 0.009073 | 0.009073 | 0.0 | 6.13 Comm | 0.0049369 | 0.0049369 | 0.0049369 | 0.0 | 3.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.13 Other | | 0.01444 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317247 -392.50269 -392.50269 4.1917226 2.293063 -2.4239488 12.706054 -392.50269 0 317300 -392.50269 -392.50269 0.12282676 0.21793601 0.21376447 -0.063220191 -392.50269 0 317400 -392.50269 -392.50269 0.013427533 -0.13103591 0.29314827 -0.12182977 -392.50269 0 317500 -392.50269 -392.50269 -0.00027626417 -0.00042143176 -0.00027207554 -0.00013528521 -392.50269 0 317600 -392.50269 -392.50269 -3.146672e-07 -3.2376026e-05 3.5654545e-06 2.786657e-05 -392.50269 0 317690 -392.50269 -392.50269 -2.809645e-09 2.1148854e-08 1.9621353e-09 -3.1539925e-08 -392.50269 0 Loop time of 0.290016 on 1 procs for 443 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.502685956 -392.502691356 -392.502691356 Force two-norm initial, final = 0.0173709 6.06634e-11 Force max component initial, final = 0.0153248 3.80402e-11 Final line search alpha, max atom move = 1 3.80402e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24673 | 0.24673 | 0.24673 | 0.0 | 85.08 Neigh | 0.0026655 | 0.0026655 | 0.0026655 | 0.0 | 0.92 Comm | 0.0092258 | 0.0092258 | 0.0092258 | 0.0 | 3.18 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.04 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.13 Other | | 0.0309 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317690 -392.51141 -392.51141 -18.346019 8.9007579 3.8993912 -67.838205 -392.51141 0 317700 -392.51148 -392.51148 -6.0846692 -23.506929 17.297107 -12.044186 -392.51148 0 317800 -392.51149 -392.51149 -0.03464459 0.30943129 -0.082995247 -0.33036982 -392.51149 0 317900 -392.51149 -392.51149 -0.30703901 -0.62392122 -0.43745962 0.1402638 -392.51149 0 318000 -392.51149 -392.51149 -0.062506186 -0.083601744 -0.094296864 -0.0096199504 -392.51149 0 318070 -392.51149 -392.51149 0.038884524 0.039287061 0.035132491 0.042234019 -392.51149 0 Loop time of 0.245126 on 1 procs for 380 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.511414443 -392.511494502 -392.511494502 Force two-norm initial, final = 0.0873685 8.20103e-05 Force max component initial, final = 0.0818204 5.09395e-05 Final line search alpha, max atom move = 1 5.09395e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20413 | 0.20413 | 0.20413 | 0.0 | 83.28 Neigh | 0.0068529 | 0.0068529 | 0.0068529 | 0.0 | 2.80 Comm | 0.0080221 | 0.0080221 | 0.0080221 | 0.0 | 3.27 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.03 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.13 Other | | 0.02572 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318070 -392.52956 -392.52956 -46.870883 5.2266723 7.0572914 -152.89661 -392.52956 0 318100 -392.52987 -392.52987 0.20726793 -14.726164 15.930743 -0.58277458 -392.52987 0 318200 -392.52989 -392.52989 -0.62466048 -2.16512 0.18575526 0.10538329 -392.52989 0 318300 -392.5299 -392.5299 -1.1084672 -0.60570876 -0.83143081 -1.8882621 -392.5299 0 318400 -392.5299 -392.5299 -0.10835624 -0.46806528 -0.38692714 0.5299237 -392.5299 0 318500 -392.5299 -392.5299 -0.0023716239 -0.0068292544 -0.002214329 0.0019287116 -392.5299 0 318600 -392.5299 -392.5299 0.0006357365 0.0017170004 0.0021402855 -0.0019500764 -392.5299 0 318700 -392.5299 -392.5299 6.8981794e-05 1.2068543e-05 4.8350538e-06 0.00019004178 -392.5299 0 318800 -392.5299 -392.5299 -1.2496212e-05 -1.3200392e-05 -1.2089327e-05 -1.2198917e-05 -392.5299 0 318856 -392.5299 -392.5299 2.1924289e-08 1.2648084e-07 1.0215397e-07 -1.6286194e-07 -392.5299 0 Loop time of 0.499008 on 1 procs for 786 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 = -392.529560412 -392.529896144 -392.529896144 Force two-norm initial, final = 0.19298 2.79256e-10 Force max component initial, final = 0.184403 1.96426e-10 Final line search alpha, max atom move = 1 1.96426e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41205 | 0.41205 | 0.41205 | 0.0 | 82.57 Neigh | 0.018877 | 0.018877 | 0.018877 | 0.0 | 3.78 Comm | 0.016596 | 0.016596 | 0.016596 | 0.0 | 3.33 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.15 Other | | 0.0506 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318856 -392.55752 -392.55752 -71.526137 17.808224 2.8324843 -235.21912 -392.55752 0 318900 -392.55824 -392.55824 -7.2689226 -13.631234 -12.870905 4.6953707 -392.55824 0 319000 -392.55828 -392.55828 0.14104376 3.1806331 -2.1504526 -0.60704921 -392.55828 0 319100 -392.55828 -392.55828 0.33202499 0.36604717 -0.17365693 0.80368474 -392.55828 0 319200 -392.55828 -392.55828 -0.00048284864 0.039942058 -0.020542269 -0.020848335 -392.55828 0 319300 -392.55828 -392.55828 4.0298843e-06 -3.384128e-07 4.2509093e-06 8.1771562e-06 -392.55828 0 319382 -392.55828 -392.55828 -3.6617985e-08 -6.0347581e-08 -4.8684489e-08 -8.2188405e-10 -392.55828 0 Loop time of 0.370985 on 1 procs for 526 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 = -392.557520997 -392.558281625 -392.558281625 Force two-norm initial, final = 0.296188 9.68137e-11 Force max component initial, final = 0.283661 7.27633e-11 Final line search alpha, max atom move = 1 7.27633e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29339 | 0.29339 | 0.29339 | 0.0 | 79.08 Neigh | 0.026495 | 0.026495 | 0.026495 | 0.0 | 7.14 Comm | 0.013055 | 0.013055 | 0.013055 | 0.0 | 3.52 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.13 Other | | 0.03747 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319382 -392.59502 -392.59502 -91.60606 50.573818 -12.985967 -312.40603 -392.59502 0 319400 -392.59617 -392.59617 70.450486 32.682699 116.50557 62.163191 -392.59617 0 319500 -392.59634 -392.59634 2.4393188 2.4530235 5.1013657 -0.23643292 -392.59634 0 319600 -392.59635 -392.59635 0.12584747 -0.21111617 0.5321722 0.05648637 -392.59635 0 319700 -392.59635 -392.59635 0.038902516 0.10342087 0.10660171 -0.093315032 -392.59635 0 319800 -392.59635 -392.59635 -0.025937609 -0.00036563822 0.017175004 -0.094622193 -392.59635 0 319861 -392.59635 -392.59635 -0.0039022319 -0.02281959 0.029636418 -0.018523523 -392.59635 0 Loop time of 0.33103 on 1 procs for 479 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.595019687 -392.596347914 -392.596347914 Force two-norm initial, final = 0.396603 5.38005e-05 Force max component initial, final = 0.376688 3.5728e-05 Final line search alpha, max atom move = 1 3.5728e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26736 | 0.26736 | 0.26736 | 0.0 | 80.77 Neigh | 0.017851 | 0.017851 | 0.017851 | 0.0 | 5.39 Comm | 0.011378 | 0.011378 | 0.011378 | 0.0 | 3.44 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.13 Other | | 0.03393 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319861 -392.6409 -392.6409 -102.30663 96.974132 -26.871985 -377.02203 -392.6409 0 319900 -392.64276 -392.64276 35.512397 17.706804 58.449697 30.380688 -392.64276 0 320000 -392.64283 -392.64283 -0.074796733 -0.28266436 3.1232522 -3.0649781 -392.64283 0 320100 -392.64283 -392.64283 -0.44136045 -1.9811519 0.53796133 0.11910917 -392.64283 0 320200 -392.64283 -392.64283 -0.15587784 -0.44789606 0.23137892 -0.25111639 -392.64283 0 320300 -392.64283 -392.64283 0.00055291319 -0.0041052781 0.0055414814 0.00022253624 -392.64283 0 320400 -392.64283 -392.64283 0.019321416 0.029459261 0.0061503988 0.022354589 -392.64283 0 320500 -392.64283 -392.64283 -0.0050423127 0.0019877687 -0.010454121 -0.006660586 -392.64283 0 320600 -392.64283 -392.64283 -0.00043569154 -0.00042156851 -0.00041095035 -0.00047455575 -392.64283 0 320700 -392.64283 -392.64283 3.954682e-08 5.9735004e-08 4.1710987e-08 1.719447e-08 -392.64283 0 320766 -392.64283 -392.64283 3.7466708e-09 6.5101487e-09 2.6749844e-09 2.0548794e-09 -392.64283 0 Loop time of 0.599519 on 1 procs for 905 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.640898835 -392.642834804 -392.642834804 Force two-norm initial, final = 0.487358 1.22801e-11 Force max component initial, final = 0.454512 7.84519e-12 Final line search alpha, max atom move = 1 7.84519e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49134 | 0.49134 | 0.49134 | 0.0 | 81.96 Neigh | 0.02481 | 0.02481 | 0.02481 | 0.0 | 4.14 Comm | 0.020103 | 0.020103 | 0.020103 | 0.0 | 3.35 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.14 Other | | 0.06227 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320766 -392.69329 -392.69329 -122.65754 105.76721 -36.881427 -436.85841 -392.69329 0 320800 -392.6958 -392.6958 16.967365 18.166655 2.3516673 30.383772 -392.6958 0 320900 -392.69591 -392.69591 -9.6852974 -27.723827 1.5317928 -2.8638579 -392.69591 0 321000 -392.69591 -392.69591 -2.6490085 -2.4534003 -3.3542262 -2.139399 -392.69591 0 321100 -392.69591 -392.69591 -0.068872356 0.055041693 0.061007095 -0.32266585 -392.69591 0 321200 -392.69591 -392.69591 -0.0015619326 -0.01687477 0.012667293 -0.00047832165 -392.69591 0 321300 -392.69591 -392.69591 1.4386099e-05 3.3490467e-05 4.530125e-06 5.1377042e-06 -392.69591 0 321400 -392.69591 -392.69591 4.0854782e-05 3.9826834e-05 4.6482575e-05 3.6254937e-05 -392.69591 0 321449 -392.69591 -392.69591 -1.1213492e-08 1.155456e-06 8.0714499e-07 -1.9962415e-06 -392.69591 0 Loop time of 0.483481 on 1 procs for 683 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.6932916 -392.695914222 -392.695914222 Force two-norm initial, final = 0.56318 2.95e-09 Force max component initial, final = 0.52653 2.40633e-09 Final line search alpha, max atom move = 1 2.40633e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38261 | 0.38261 | 0.38261 | 0.0 | 79.14 Neigh | 0.033646 | 0.033646 | 0.033646 | 0.0 | 6.96 Comm | 0.016935 | 0.016935 | 0.016935 | 0.0 | 3.50 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.13 Other | | 0.04954 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321449 -392.75177 -392.75177 -169.83893 52.17399 -48.912328 -512.77846 -392.75177 0 321500 -392.7551 -392.7551 -15.253766 -58.076941 14.53404 -2.2183959 -392.7551 0 321600 -392.75532 -392.75532 -1.6547769 -1.1177321 -2.0044969 -1.8421016 -392.75532 0 321700 -392.75532 -392.75532 -1.0492474 -1.4551358 0.065452884 -1.7580592 -392.75532 0 321800 -392.75532 -392.75532 -0.039843343 -0.032911418 -0.051446454 -0.035172157 -392.75532 0 321900 -392.75532 -392.75532 0.0032458807 -0.07798144 0.011210362 0.07650872 -392.75532 0 322000 -392.75532 -392.75532 -0.00075214269 -0.0011270806 -0.0026454379 0.0015160905 -392.75532 0 322100 -392.75532 -392.75532 -0.0011491896 -0.0016038701 -0.00062582215 -0.0012178767 -392.75532 0 322131 -392.75532 -392.75532 0.00017436668 0.00015755344 0.00020520147 0.00016034513 -392.75532 0 Loop time of 0.427456 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 = -392.751768066 -392.755324884 -392.755324884 Force two-norm initial, final = 0.646705 4.33343e-07 Force max component initial, final = 0.617875 2.47187e-07 Final line search alpha, max atom move = 1 2.47187e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33989 | 0.33989 | 0.33989 | 0.0 | 79.51 Neigh | 0.030532 | 0.030532 | 0.030532 | 0.0 | 7.14 Comm | 0.015021 | 0.015021 | 0.015021 | 0.0 | 3.51 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.14 Other | | 0.04131 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322131 -392.81604 -392.81604 -194.18158 33.617124 -51.188956 -564.97292 -392.81604 0 322200 -392.82006 -392.82006 -11.273407 -11.873584 -17.268932 -4.6777069 -392.82006 0 322300 -392.82012 -392.82012 -4.9519619 -6.5836547 -6.8427113 -1.4295198 -392.82012 0 322400 -392.82014 -392.82014 -6.1235474 -7.1210079 -9.7443448 -1.5052893 -392.82014 0 322500 -392.82019 -392.82019 -0.27203182 2.4745435 3.9354481 -7.2260871 -392.82019 0 322600 -392.82021 -392.82021 1.0018766 0.61992482 1.5521268 0.83357835 -392.82021 0 322700 -392.82021 -392.82021 0.078018144 0.12011353 0.0044020198 0.10953888 -392.82021 0 322726 -392.82021 -392.82021 0.0025689559 -0.0022618527 0.0085691346 0.0013995858 -392.82021 0 Loop time of 0.46449 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.816039598 -392.820212959 -392.820212959 Force two-norm initial, final = 0.708758 1.09404e-05 Force max component initial, final = 0.680543 1.03187e-05 Final line search alpha, max atom move = 1 1.03187e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31903 | 0.31903 | 0.31903 | 0.0 | 68.68 Neigh | 0.085072 | 0.085072 | 0.085072 | 0.0 | 18.32 Comm | 0.018598 | 0.018598 | 0.018598 | 0.0 | 4.00 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.11 Other | | 0.04116 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 238 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322726 -392.88307 -392.88307 -191.02844 36.128809 -39.121979 -570.09214 -392.88307 0 322800 -392.88707 -392.88707 -57.939933 -27.798281 -97.047476 -48.974043 -392.88707 0 322900 -392.8872 -392.8872 -0.3717097 -0.58449005 -0.66345772 0.13281867 -392.8872 0 323000 -392.8872 -392.8872 -0.26956852 1.0267667 -0.43276212 -1.4027102 -392.8872 0 323100 -392.8872 -392.8872 0.15402003 -0.04256999 0.27479377 0.22983632 -392.8872 0 323200 -392.8872 -392.8872 -0.0037112578 -0.0036617555 -0.003581819 -0.0038901987 -392.8872 0 323300 -392.8872 -392.8872 0.00047826151 0.0006576637 0.00059982344 0.00017729739 -392.8872 0 323360 -392.8872 -392.8872 -9.566056e-06 1.7312999e-05 -8.6653147e-05 4.0641981e-05 -392.8872 0 Loop time of 0.418926 on 1 procs for 634 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 = -392.88306898 -392.887200903 -392.887200903 Force two-norm initial, final = 0.713584 1.95681e-07 Force max component initial, final = 0.686464 1.0431e-07 Final line search alpha, max atom move = 1 1.0431e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33639 | 0.33639 | 0.33639 | 0.0 | 80.30 Neigh | 0.02407 | 0.02407 | 0.02407 | 0.0 | 5.75 Comm | 0.014634 | 0.014634 | 0.014634 | 0.0 | 3.49 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.13 Other | | 0.04319 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323360 -392.94715 -392.94715 -162.61779 46.142757 -15.992021 -518.00412 -392.94715 0 323400 -392.95031 -392.95031 20.363137 -3.5774867 36.082286 28.584611 -392.95031 0 323500 -392.95049 -392.95049 1.1015866 -0.25910875 2.6807859 0.8830825 -392.95049 0 323600 -392.9505 -392.9505 -0.060309189 -0.14952115 -0.17118066 0.13977425 -392.9505 0 323700 -392.9505 -392.9505 -0.043117296 -0.14276438 0.022918088 -0.0095055909 -392.9505 0 323800 -392.9505 -392.9505 3.6681206e-05 2.9926656e-05 -1.0947956e-05 9.1064918e-05 -392.9505 0 323900 -392.9505 -392.9505 4.2283584e-05 5.1908164e-05 4.4677493e-05 3.0265095e-05 -392.9505 0 324000 -392.9505 -392.9505 1.1531003e-06 6.8301797e-07 1.2752004e-06 1.5010824e-06 -392.9505 0 324035 -392.9505 -392.9505 -1.5385284e-08 -3.1603938e-08 -1.1279786e-07 9.8245949e-08 -392.9505 0 Loop time of 0.409596 on 1 procs for 675 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.94714767 -392.950495961 -392.950495961 Force two-norm initial, final = 0.64851 1.93261e-10 Force max component initial, final = 0.623538 1.35745e-10 Final line search alpha, max atom move = 1 1.35745e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32916 | 0.32916 | 0.32916 | 0.0 | 80.36 Neigh | 0.024883 | 0.024883 | 0.024883 | 0.0 | 6.07 Comm | 0.014296 | 0.014296 | 0.014296 | 0.0 | 3.49 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.13 Other | | 0.04059 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324035 -393.00084 -393.00084 -120.28716 41.56195 10.052793 -412.47622 -393.00084 0 324100 -393.0029 -393.0029 -0.76339391 3.1126969 -3.6864499 -1.7164288 -393.0029 0 324200 -393.00295 -393.00295 -1.5104942 0.78713253 -1.8256216 -3.4929934 -393.00295 0 324300 -393.00295 -393.00295 -1.0092882 0.58284742 -1.3277176 -2.2829944 -393.00295 0 324400 -393.00295 -393.00295 -0.53715593 -1.0913308 -0.1095765 -0.41056053 -393.00295 0 324500 -393.00295 -393.00295 -0.45001643 0.12742959 -0.83992631 -0.63755259 -393.00295 0 324600 -393.00295 -393.00295 -0.33156888 -0.74571561 -0.047988022 -0.20100301 -393.00295 0 324700 -393.00295 -393.00295 -0.054765137 -0.011737573 -0.083978211 -0.068579626 -393.00295 0 324782 -393.00295 -393.00295 -0.086062973 -0.13685553 -0.026137037 -0.095196348 -393.00295 0 Loop time of 0.495472 on 1 procs for 747 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.000837664 -393.002954316 -393.002954316 Force two-norm initial, final = 0.517406 0.00020356 Force max component initial, final = 0.496382 0.000164636 Final line search alpha, max atom move = 1 0.000164636 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39664 | 0.39664 | 0.39664 | 0.0 | 80.05 Neigh | 0.029884 | 0.029884 | 0.029884 | 0.0 | 6.03 Comm | 0.017393 | 0.017393 | 0.017393 | 0.0 | 3.51 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.13 Other | | 0.05078 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324782 -393.03761 -393.03761 -84.177755 -6.0969046 26.869471 -273.30583 -393.03761 0 324800 -393.03846 -393.03846 6.1631235 3.2980873 6.5073301 8.683953 -393.03846 0 324900 -393.03856 -393.03856 -6.8886687 -5.2059568 -12.908067 -2.5519823 -393.03856 0 325000 -393.03857 -393.03857 -0.23643538 -0.26417875 -0.26222724 -0.18290015 -393.03857 0 325100 -393.03857 -393.03857 0.031843052 0.04153787 -0.013443325 0.06743461 -393.03857 0 325146 -393.03857 -393.03857 0.044339138 0.042574947 0.047199658 0.043242809 -393.03857 0 Loop time of 0.240462 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 = -393.037607247 -393.038565687 -393.038565687 Force two-norm initial, final = 0.34372 9.25893e-05 Force max component initial, final = 0.328844 5.67821e-05 Final line search alpha, max atom move = 1 5.67821e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19074 | 0.19074 | 0.19074 | 0.0 | 79.32 Neigh | 0.01696 | 0.01696 | 0.01696 | 0.0 | 7.05 Comm | 0.0083954 | 0.0083954 | 0.0083954 | 0.0 | 3.49 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.13 Other | | 0.02399 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325146 -393.054 -393.054 -42.03428 -60.987713 41.517389 -106.63252 -393.054 0 325200 -393.05418 -393.05418 -0.38607944 -0.291354 -1.7604091 0.89352483 -393.05418 0 325300 -393.05419 -393.05419 -2.1287912 -0.47919003 -4.0611772 -1.8460065 -393.05419 0 325400 -393.05419 -393.05419 -1.9389924 -2.5468388 -3.1259778 -0.14416052 -393.05419 0 325500 -393.05419 -393.05419 -0.036554159 0.036390728 0.043470345 -0.18952355 -393.05419 0 325600 -393.05419 -393.05419 -0.078699342 -0.4463367 -0.2371029 0.44734158 -393.05419 0 325700 -393.05419 -393.05419 0.0097116005 0.0065948431 0.0099451613 0.012594797 -393.05419 0 325800 -393.05419 -393.05419 -0.0053181375 -0.019111569 -0.0027418696 0.0058990259 -393.05419 0 325900 -393.05419 -393.05419 0.001685175 -0.001234705 0.0038194274 0.0024708026 -393.05419 0 326000 -393.05419 -393.05419 -1.5973361e-09 2.735049e-09 8.5102512e-09 -1.6037308e-08 -393.05419 0 326020 -393.05419 -393.05419 -4.479231e-08 -2.2844391e-08 5.6352914e-08 -1.6788545e-07 -393.05419 0 Loop time of 0.534033 on 1 procs for 874 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 = -393.053995235 -393.054191609 -393.054191609 Force two-norm initial, final = 0.162093 2.65839e-10 Force max component initial, final = 0.128286 2.01983e-10 Final line search alpha, max atom move = 1 2.01983e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44317 | 0.44317 | 0.44317 | 0.0 | 82.98 Neigh | 0.016546 | 0.016546 | 0.016546 | 0.0 | 3.10 Comm | 0.017933 | 0.017933 | 0.017933 | 0.0 | 3.36 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.14 Other | | 0.05545 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326020 -393.04939 -393.04939 7.955494 -102.79254 59.904496 66.754527 -393.04939 0 326100 -393.04946 -393.04946 -0.55963458 -0.70326241 -1.5058562 0.53021489 -393.04946 0 326200 -393.04946 -393.04946 0.14626699 0.20214997 0.20196379 0.034687202 -393.04946 0 326300 -393.04946 -393.04946 0.13837241 0.05156194 0.40606164 -0.042506343 -393.04946 0 326400 -393.04946 -393.04946 -0.028351205 -0.13192864 0.03093456 0.015940467 -393.04946 0 326500 -393.04946 -393.04946 0.011489269 -0.038575268 0.080853978 -0.0078109035 -393.04946 0 326600 -393.04946 -393.04946 0.040045031 0.096863859 0.0035146789 0.019756554 -393.04946 0 326700 -393.04946 -393.04946 0.0060413157 0.0096219362 -0.0025864318 0.011088443 -393.04946 0 326792 -393.04946 -393.04946 -7.7120226e-05 -8.943683e-05 -5.0260567e-05 -9.1663282e-05 -393.04946 0 Loop time of 0.471244 on 1 procs for 772 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.049387158 -393.049461263 -393.049461263 Force two-norm initial, final = 0.165634 9.55971e-07 Force max component initial, final = 0.12366 1.92723e-07 Final line search alpha, max atom move = 1 1.92723e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40083 | 0.40083 | 0.40083 | 0.0 | 85.06 Neigh | 0.0039258 | 0.0039258 | 0.0039258 | 0.0 | 0.83 Comm | 0.015384 | 0.015384 | 0.015384 | 0.0 | 3.26 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.14 Other | | 0.05034 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13208 ave 13208 max 13208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13208 Ave neighs/atom = 113.862 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326792 -393.02618 -393.02618 41.389414 -154.4419 72.232186 206.37795 -393.02618 0 326800 -393.02654 -393.02654 23.990351 11.304175 35.215826 25.451052 -393.02654 0 326900 -393.02667 -393.02667 2.7754774 1.803715 6.017837 0.50488004 -393.02667 0 327000 -393.02667 -393.02667 -0.074885845 -0.90891878 1.4573482 -0.77308697 -393.02667 0 327100 -393.02667 -393.02667 -0.022022851 -0.33103842 0.049677103 0.21529276 -393.02667 0 327200 -393.02667 -393.02667 0.00015326104 0.00013345053 -0.00011889248 0.00044522507 -393.02667 0 327300 -393.02667 -393.02667 2.0857987e-06 5.1439183e-06 2.5806239e-06 -1.4671461e-06 -393.02667 0 327382 -393.02667 -393.02667 -8.0263703e-10 3.4977152e-09 8.0498784e-09 -1.3955505e-08 -393.02667 0 Loop time of 0.392894 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026181168 -393.026670967 -393.026670967 Force two-norm initial, final = 0.328587 2.76115e-11 Force max component initial, final = 0.248276 1.67865e-11 Final line search alpha, max atom move = 1 1.67865e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31892 | 0.31892 | 0.31892 | 0.0 | 81.17 Neigh | 0.019607 | 0.019607 | 0.019607 | 0.0 | 4.99 Comm | 0.013594 | 0.013594 | 0.013594 | 0.0 | 3.46 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.13 Other | | 0.04014 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327382 -392.98892 -392.98892 76.727823 -170.11543 86.701708 313.59719 -392.98892 0 327400 -392.98992 -392.98992 1.7843062 -5.0726213 6.6747046 3.7508354 -392.98992 0 327500 -392.99006 -392.99006 2.0690264 2.4408434 1.6178601 2.1483758 -392.99006 0 327600 -392.99007 -392.99007 -0.15436193 -0.80152791 -0.77604961 1.1144917 -392.99007 0 327700 -392.99007 -392.99007 0.078156124 0.099584561 0.084155734 0.050728078 -392.99007 0 327800 -392.99007 -392.99007 -0.056374853 0.17042475 -0.27143067 -0.068118632 -392.99007 0 327900 -392.99007 -392.99007 0.011355352 0.0063848014 0.018307437 0.0093738181 -392.99007 0 328000 -392.99007 -392.99007 2.582821e-05 9.1697037e-05 -2.0382989e-05 6.170583e-06 -392.99007 0 328011 -392.99007 -392.99007 4.5567493e-05 -0.0001233855 -2.7628521e-05 0.0002877165 -392.99007 0 Loop time of 0.399675 on 1 procs for 629 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.988919004 -392.99006527 -392.99006527 Force two-norm initial, final = 0.453635 3.78754e-07 Force max component initial, final = 0.377283 3.46089e-07 Final line search alpha, max atom move = 1 3.46089e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32938 | 0.32938 | 0.32938 | 0.0 | 82.41 Neigh | 0.015496 | 0.015496 | 0.015496 | 0.0 | 3.88 Comm | 0.013335 | 0.013335 | 0.013335 | 0.0 | 3.34 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.13 Other | | 0.04085 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328011 -392.95293 -392.95293 103.31792 29.695823 -9.5966814 289.85463 -392.95293 0 328100 -392.95394 -392.95394 -6.7873861 -7.2069011 -1.4653285 -11.689929 -392.95394 0 328200 -392.95395 -392.95395 -1.8657212 -0.88638484 -2.621615 -2.0891637 -392.95395 0 328300 -392.95395 -392.95395 -1.9834136 -1.5027935 -2.7438228 -1.7036244 -392.95395 0 328400 -392.95396 -392.95396 -0.063843656 -0.35415059 -0.3871823 0.54980192 -392.95396 0 328500 -392.95396 -392.95396 -0.50367673 -0.25338135 -0.57157413 -0.68607471 -392.95396 0 328600 -392.95396 -392.95396 -0.059625836 -0.093958882 -0.021705823 -0.063212802 -392.95396 0 328700 -392.95396 -392.95396 -0.19370349 -0.10997696 -0.20982826 -0.26130526 -392.95396 0 328800 -392.95396 -392.95396 1.0056166e-05 0.0067837355 0.0046820544 -0.011435621 -392.95396 0 328815 -392.95396 -392.95396 0.0034224976 0.0050345423 0.0026248178 0.0026081327 -392.95396 0 Loop time of 0.519859 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.952925326 -392.953959624 -392.953959624 Force two-norm initial, final = 0.365338 7.55859e-06 Force max component initial, final = 0.348756 6.05863e-06 Final line search alpha, max atom move = 1 6.05863e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42938 | 0.42938 | 0.42938 | 0.0 | 82.59 Neigh | 0.018587 | 0.018587 | 0.018587 | 0.0 | 3.58 Comm | 0.017499 | 0.017499 | 0.017499 | 0.0 | 3.37 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.13 Other | | 0.05355 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328815 -392.90336 -392.90336 137.07194 -125.07803 89.110297 447.18354 -392.90336 0 328900 -392.90558 -392.90558 16.448103 26.582171 6.5650292 16.197109 -392.90558 0 329000 -392.90559 -392.90559 0.31326986 0.21904551 0.1869805 0.53378357 -392.90559 0 329100 -392.90559 -392.90559 0.2779105 0.22935223 0.54844745 0.055931808 -392.90559 0 329200 -392.90559 -392.90559 0.11101819 -0.065286908 0.15435417 0.2439873 -392.90559 0 329300 -392.90559 -392.90559 -0.060164251 -0.071043399 -0.041054163 -0.068395193 -392.90559 0 329400 -392.90559 -392.90559 0.0034057428 -0.011550239 0.0025947119 0.019172755 -392.90559 0 329491 -392.90559 -392.90559 -0.00507965 0.022497767 -0.042083906 0.0043471887 -392.90559 0 Loop time of 0.44048 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.903362525 -392.905592553 -392.905592553 Force two-norm initial, final = 0.58726 5.98133e-05 Force max component initial, final = 0.538135 5.06493e-05 Final line search alpha, max atom move = 1 5.06493e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36042 | 0.36042 | 0.36042 | 0.0 | 81.82 Neigh | 0.019629 | 0.019629 | 0.019629 | 0.0 | 4.46 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 3.38 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.13 Other | | 0.04486 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329491 -392.85494 -392.85494 148.42519 -112.5102 95.300304 462.48546 -392.85494 0 329500 -392.85678 -392.85678 -289.4604 -427.23342 -254.40967 -186.73809 -392.85678 0 329600 -392.8573 -392.8573 2.1638129 10.433998 0.52777476 -4.4703339 -392.8573 0 329700 -392.85731 -392.85731 -0.25372579 -0.49587333 -0.48519591 0.21989186 -392.85731 0 329800 -392.85731 -392.85731 -0.31342927 -0.67651027 0.62131847 -0.88509601 -392.85731 0 329900 -392.85731 -392.85731 0.085463478 0.021793965 0.098204735 0.13639173 -392.85731 0 330000 -392.85731 -392.85731 -0.0010645325 -0.0067224719 0.019472391 -0.015943517 -392.85731 0 330033 -392.85731 -392.85731 0.00027218097 0.0014834631 -0.0043481774 0.0036812572 -392.85731 0 Loop time of 0.366256 on 1 procs for 542 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 = -392.85494358 -392.85731026 -392.85731026 Force two-norm initial, final = 0.602985 8.28236e-06 Force max component initial, final = 0.556664 5.23443e-06 Final line search alpha, max atom move = 1 5.23443e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30008 | 0.30008 | 0.30008 | 0.0 | 81.93 Neigh | 0.01465 | 0.01465 | 0.01465 | 0.0 | 4.00 Comm | 0.012262 | 0.012262 | 0.012262 | 0.0 | 3.35 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.13 Other | | 0.03869 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330033 -392.81012 -392.81012 138.44159 -110.50212 93.499846 432.32705 -392.81012 0 330100 -392.81216 -392.81216 -2.9118296 -1.4282371 -5.3033644 -2.0038873 -392.81216 0 330200 -392.81218 -392.81218 0.67783976 1.0774058 0.16288624 0.79322727 -392.81218 0 330300 -392.81218 -392.81218 -0.34520525 -1.3455881 0.56715608 -0.25718369 -392.81218 0 330400 -392.81218 -392.81218 -0.014855965 -0.0031758796 0.0078538997 -0.049245915 -392.81218 0 330500 -392.81218 -392.81218 0.0016412696 -0.046709588 0.030942095 0.020691301 -392.81218 0 330528 -392.81218 -392.81218 -7.3159578e-05 0.0027334288 0.0019414562 -0.0048943637 -392.81218 0 Loop time of 0.339139 on 1 procs for 495 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.810122094 -392.812181457 -392.812181457 Force two-norm initial, final = 0.566115 1.42748e-05 Force max component initial, final = 0.520485 5.89168e-06 Final line search alpha, max atom move = 1 5.89168e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26873 | 0.26873 | 0.26873 | 0.0 | 79.24 Neigh | 0.024355 | 0.024355 | 0.024355 | 0.0 | 7.18 Comm | 0.011855 | 0.011855 | 0.011855 | 0.0 | 3.50 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.13 Other | | 0.03367 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330528 -392.77098 -392.77098 129.26929 -71.731364 86.001771 373.53747 -392.77098 0 330600 -392.77251 -392.77251 12.210623 6.6707396 3.5388892 26.42224 -392.77251 0 330700 -392.77256 -392.77256 -0.074864327 0.026677064 -0.010713526 -0.24055652 -392.77256 0 330800 -392.77256 -392.77256 -0.0018448837 -0.014212683 0.0017373101 0.0069407222 -392.77256 0 330900 -392.77256 -392.77256 -0.00010249183 -0.00049810522 -0.00096201417 0.0011526439 -392.77256 0 331000 -392.77256 -392.77256 -3.4057913e-07 -3.3834233e-07 -3.2166831e-07 -3.6172674e-07 -392.77256 0 331078 -392.77256 -392.77256 2.5445921e-09 3.4184197e-09 -1.2443465e-09 5.4597032e-09 -392.77256 0 Loop time of 0.374418 on 1 procs for 550 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.770984033 -392.772559152 -392.772559152 Force two-norm initial, final = 0.485292 1.80179e-11 Force max component initial, final = 0.449807 6.57398e-12 Final line search alpha, max atom move = 1 6.57398e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29349 | 0.29349 | 0.29349 | 0.0 | 78.39 Neigh | 0.030866 | 0.030866 | 0.030866 | 0.0 | 8.24 Comm | 0.013252 | 0.013252 | 0.013252 | 0.0 | 3.54 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.12 Other | | 0.03627 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331078 -392.73926 -392.73926 114.50248 -30.714963 74.317836 299.90456 -392.73926 0 331100 -392.74023 -392.74023 26.252978 52.766085 -4.4426633 30.435512 -392.74023 0 331200 -392.74032 -392.74032 1.5263007 7.447262 -0.86631374 -2.0020462 -392.74032 0 331300 -392.74032 -392.74032 0.23967409 0.98553793 -0.3215522 0.05503653 -392.74032 0 331400 -392.74032 -392.74032 0.18199916 0.27772918 0.0038360312 0.26443226 -392.74032 0 331500 -392.74032 -392.74032 -0.067152893 0.046984651 -0.035126485 -0.21331685 -392.74032 0 331562 -392.74032 -392.74032 -0.00011286092 0.00050489435 -0.00035350069 -0.00048997641 -392.74032 0 Loop time of 0.319258 on 1 procs for 484 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.739258524 -392.740319584 -392.740319584 Force two-norm initial, final = 0.387352 1.99582e-06 Force max component initial, final = 0.361214 6.08263e-07 Final line search alpha, max atom move = 1 6.08263e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26143 | 0.26143 | 0.26143 | 0.0 | 81.89 Neigh | 0.014232 | 0.014232 | 0.014232 | 0.0 | 4.46 Comm | 0.010715 | 0.010715 | 0.010715 | 0.0 | 3.36 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.13 Other | | 0.03236 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331562 -392.71619 -392.71619 91.361948 -2.0520298 57.193218 218.94466 -392.71619 0 331600 -392.71675 -392.71675 2.1376047 1.2552462 -0.1384701 5.2960381 -392.71675 0 331700 -392.71678 -392.71678 0.20956056 -2.3726611 0.93542423 2.0659185 -392.71678 0 331800 -392.71678 -392.71678 0.030170672 0.14547841 -0.081678696 0.026712306 -392.71678 0 331900 -392.71678 -392.71678 0.0002256147 9.2978943e-05 0.0004618962 0.00012196894 -392.71678 0 332000 -392.71678 -392.71678 1.5526855e-05 1.3483145e-05 2.7695411e-05 5.40201e-06 -392.71678 0 332097 -392.71678 -392.71678 -5.5579363e-09 -3.8136505e-09 -3.9328309e-09 -8.9273273e-09 -392.71678 0 Loop time of 0.338385 on 1 procs for 535 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 = -392.716186138 -392.716778518 -392.716778518 Force two-norm initial, final = 0.282735 1.46177e-11 Force max component initial, final = 0.263752 1.07543e-11 Final line search alpha, max atom move = 1 1.07543e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28031 | 0.28031 | 0.28031 | 0.0 | 82.84 Neigh | 0.011817 | 0.011817 | 0.011817 | 0.0 | 3.49 Comm | 0.011054 | 0.011054 | 0.011054 | 0.0 | 3.27 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.14 Other | | 0.03464 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13139 Ave neighs/atom = 113.267 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332097 -392.70225 -392.70225 51.260373 -2.2846905 29.591687 126.47412 -392.70225 0 332100 -392.70227 -392.70227 75.164592 65.358026 46.449916 113.68583 -392.70227 0 332200 -392.70246 -392.70246 0.96781961 1.9045512 -2.0921319 3.0910396 -392.70246 0 332300 -392.70246 -392.70246 0.13515465 0.090727173 0.65000495 -0.33526817 -392.70246 0 332400 -392.70246 -392.70246 0.11362102 -0.2236434 0.18326222 0.38124425 -392.70246 0 332500 -392.70246 -392.70246 0.87893551 0.39937665 1.0279497 1.2094802 -392.70246 0 332600 -392.70246 -392.70246 0.00025288348 0.00013812428 0.0011350789 -0.00051455278 -392.70246 0 332700 -392.70246 -392.70246 9.4367783e-05 -0.00025179529 0.000306194 0.00022870464 -392.70246 0 332800 -392.70246 -392.70246 1.9855436e-06 -9.5480477e-06 -3.3681895e-06 1.8872868e-05 -392.70246 0 332900 -392.70246 -392.70246 2.3897389e-08 -7.8274975e-08 -3.4317305e-08 1.8428445e-07 -392.70246 0 333000 -392.70246 -392.70246 3.8577798e-09 1.5802945e-09 8.6828897e-09 1.3101552e-09 -392.70246 0 333021 -392.70246 -392.70246 -4.7768239e-09 -1.0403321e-08 -8.6360304e-09 4.7088794e-09 -392.70246 0 Loop time of 0.608291 on 1 procs for 924 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 = -392.702253674 -392.702463241 -392.702463241 Force two-norm initial, final = 0.162642 1.76779e-11 Force max component initial, final = 0.15238 1.25355e-11 Final line search alpha, max atom move = 1 1.25355e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51528 | 0.51528 | 0.51528 | 0.0 | 84.71 Neigh | 0.0084717 | 0.0084717 | 0.0084717 | 0.0 | 1.39 Comm | 0.019391 | 0.019391 | 0.019391 | 0.0 | 3.19 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.14 Other | | 0.06414 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333021 -392.69722 -392.69722 11.847158 -6.4981892 6.360388 35.679275 -392.69722 0 333100 -392.69724 -392.69724 0.38111479 0.076760847 1.0619786 0.0046049264 -392.69724 0 333200 -392.69724 -392.69724 0.49754803 1.4793699 0.38521557 -0.37194139 -392.69724 0 333300 -392.69724 -392.69724 0.14983734 -0.013927718 0.27726786 0.18617188 -392.69724 0 333400 -392.69724 -392.69724 0.0022766207 0.013078431 -0.0080833861 0.001834817 -392.69724 0 333500 -392.69724 -392.69724 -1.2317767e-07 -7.9689927e-08 -3.8312988e-06 3.5414557e-06 -392.69724 0 333600 -392.69724 -392.69724 1.4722159e-08 8.8593453e-08 3.2916354e-08 -7.7343328e-08 -392.69724 0 333676 -392.69724 -392.69724 -3.4858031e-10 -8.2995779e-10 3.743363e-10 -5.9011945e-10 -392.69724 0 Loop time of 0.40016 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.69722188 -392.697244897 -392.697244897 Force two-norm initial, final = 0.0467114 5.21918e-12 Force max component initial, final = 0.0429914 1.30632e-12 Final line search alpha, max atom move = 1 1.30632e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34134 | 0.34134 | 0.34134 | 0.0 | 85.30 Neigh | 0.0039263 | 0.0039263 | 0.0039263 | 0.0 | 0.98 Comm | 0.012648 | 0.012648 | 0.012648 | 0.0 | 3.16 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.14 Other | | 0.04158 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333676 -392.70091 -392.70091 -17.528091 7.0062829 -11.608502 -47.982054 -392.70091 0 333700 -392.70094 -392.70094 0.29667597 2.0684751 -0.87779965 -0.30064754 -392.70094 0 333800 -392.70095 -392.70095 -0.75939612 -0.87369615 0.0091583569 -1.4136506 -392.70095 0 333900 -392.70095 -392.70095 -0.58998393 -0.79876537 -0.5740389 -0.39714751 -392.70095 0 334000 -392.70095 -392.70095 0.036164812 0.079107755 -0.24937411 0.2787608 -392.70095 0 334100 -392.70095 -392.70095 -0.03434391 -0.036087062 -0.028699373 -0.038245294 -392.70095 0 334157 -392.70095 -392.70095 0.00038770619 -0.0031510518 0.0047366678 -0.00042249743 -392.70095 0 Loop time of 0.302871 on 1 procs for 481 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 = -392.700910678 -392.700946721 -392.700946721 Force two-norm initial, final = 0.0626805 7.30691e-06 Force max component initial, final = 0.0578168 5.70738e-06 Final line search alpha, max atom move = 1 5.70738e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25731 | 0.25731 | 0.25731 | 0.0 | 84.96 Neigh | 0.0042293 | 0.0042293 | 0.0042293 | 0.0 | 1.40 Comm | 0.0096631 | 0.0096631 | 0.0096631 | 0.0 | 3.19 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.14 Other | | 0.03115 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334157 -392.71362 -392.71362 -57.945207 -0.17623962 -36.459151 -137.20023 -392.71362 0 334200 -392.71385 -392.71385 6.6640786 -6.4545443 9.9186754 16.528105 -392.71385 0 334300 -392.71387 -392.71387 0.029786673 0.042614415 0.14893055 -0.10218494 -392.71387 0 334400 -392.71387 -392.71387 0.098162106 0.015640435 0.16238423 0.11646165 -392.71387 0 334500 -392.71387 -392.71387 0.03102876 -0.05050695 0.075585819 0.068007409 -392.71387 0 334600 -392.71387 -392.71387 -0.0044531803 0.018941725 -0.034265027 0.001963761 -392.71387 0 334700 -392.71387 -392.71387 -0.00050157926 0.0023099818 -0.0043786828 0.0005639632 -392.71387 0 334800 -392.71387 -392.71387 -4.9356787e-06 -3.1177616e-05 -2.1601097e-05 3.7971677e-05 -392.71387 0 334900 -392.71387 -392.71387 -3.6941641e-08 2.83583e-07 -5.193693e-07 1.2496139e-07 -392.71387 0 335000 -392.71387 -392.71387 -8.3025494e-09 4.8866189e-09 -6.0548429e-08 3.0754162e-08 -392.71387 0 335018 -392.71387 -392.71387 -3.8989581e-11 9.1361821e-10 3.1813885e-09 -4.2119755e-09 -392.71387 0 Loop time of 0.547451 on 1 procs for 861 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.713615836 -392.713868601 -392.713868601 Force two-norm initial, final = 0.177429 9.26142e-12 Force max component initial, final = 0.165316 5.07515e-12 Final line search alpha, max atom move = 1 5.07515e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4599 | 0.4599 | 0.4599 | 0.0 | 84.01 Neigh | 0.012694 | 0.012694 | 0.012694 | 0.0 | 2.32 Comm | 0.017812 | 0.017812 | 0.017812 | 0.0 | 3.25 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.13 Other | | 0.05614 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13161 ave 13161 max 13161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13161 Ave neighs/atom = 113.457 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335018 -392.73553 -392.73553 -92.392431 1.6882933 -60.943403 -217.92218 -392.73553 0 335100 -392.73617 -392.73617 -3.9377602 -6.4146334 2.1957028 -7.5943501 -392.73617 0 335200 -392.73617 -392.73617 -0.11301142 -0.12333439 -0.1777821 -0.037917788 -392.73617 0 335300 -392.73617 -392.73617 0.053342621 0.069167113 0.041394888 0.049465862 -392.73617 0 335400 -392.73617 -392.73617 1.0655447e-05 0.00045068613 -0.00044452864 2.5808848e-05 -392.73617 0 335446 -392.73617 -392.73617 3.2899941e-06 1.3136529e-05 -6.4328165e-06 3.16627e-06 -392.73617 0 Loop time of 0.306757 on 1 procs for 428 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 = -392.735534141 -392.73617393 -392.73617393 Force two-norm initial, final = 0.282739 2.02204e-08 Force max component initial, final = 0.262554 1.58239e-08 Final line search alpha, max atom move = 1 1.58239e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25097 | 0.25097 | 0.25097 | 0.0 | 81.81 Neigh | 0.013195 | 0.013195 | 0.013195 | 0.0 | 4.30 Comm | 0.01029 | 0.01029 | 0.01029 | 0.0 | 3.35 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.13 Other | | 0.03183 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335446 -392.76625 -392.76625 -106.19001 32.719497 -73.54614 -277.7434 -392.76625 0 335500 -392.76728 -392.76728 12.482472 1.829494 11.470427 24.147494 -392.76728 0 335600 -392.76731 -392.76731 -0.37743943 0.20959197 -0.99357697 -0.34833329 -392.76731 0 335700 -392.76731 -392.76731 -0.09468159 -0.068946399 0.10285735 -0.31795572 -392.76731 0 335800 -392.76731 -392.76731 -0.002619198 -0.00368827 -0.0030256869 -0.0011436371 -392.76731 0 335900 -392.76731 -392.76731 0.0055977665 0.0063161691 0.0042200012 0.0062571293 -392.76731 0 336000 -392.76731 -392.76731 2.3624154e-05 -0.00016510778 -1.6763614e-05 0.00025274385 -392.76731 0 336028 -392.76731 -392.76731 -1.1674725e-05 -1.5658589e-05 -6.3084438e-06 -1.3057142e-05 -392.76731 0 Loop time of 0.374146 on 1 procs for 582 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.766247228 -392.767310184 -392.767310184 Force two-norm initial, final = 0.361468 2.92696e-08 Force max component initial, final = 0.334572 1.88574e-08 Final line search alpha, max atom move = 1 1.88574e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30513 | 0.30513 | 0.30513 | 0.0 | 81.55 Neigh | 0.019467 | 0.019467 | 0.019467 | 0.0 | 5.20 Comm | 0.01248 | 0.01248 | 0.01248 | 0.0 | 3.34 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.14 Other | | 0.03643 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336028 -392.80439 -392.80439 -109.43407 74.151826 -81.581072 -320.87296 -392.80439 0 336100 -392.8058 -392.8058 -31.64995 -13.639549 -44.391981 -36.918322 -392.8058 0 336200 -392.80584 -392.80584 1.1849905 1.2180565 1.2121066 1.1248084 -392.80584 0 336300 -392.80584 -392.80584 -0.17307072 0.58739627 -0.0076668568 -1.0989416 -392.80584 0 336400 -392.80584 -392.80584 -0.1505672 0.022934954 -0.13400915 -0.34062741 -392.80584 0 336500 -392.80584 -392.80584 -0.10896537 -0.20211331 0.0040944387 -0.12887724 -392.80584 0 336510 -392.80584 -392.80584 0.0019535617 0.00071479881 0.0062529471 -0.0011070607 -392.80584 0 Loop time of 0.355551 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.804387848 -392.805841442 -392.805841442 Force two-norm initial, final = 0.423905 1.42636e-05 Force max component initial, final = 0.386453 7.52986e-06 Final line search alpha, max atom move = 1 7.52986e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27339 | 0.27339 | 0.27339 | 0.0 | 76.89 Neigh | 0.034475 | 0.034475 | 0.034475 | 0.0 | 9.70 Comm | 0.012973 | 0.012973 | 0.012973 | 0.0 | 3.65 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.12 Other | | 0.0342 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336510 -392.84784 -392.84784 -107.63824 111.52275 -86.115357 -348.32212 -392.84784 0 336600 -392.84957 -392.84957 0.092010184 7.3989449 -3.1527792 -3.9701352 -392.84957 0 336700 -392.84959 -392.84959 -0.062841002 0.22590028 -0.17997947 -0.23444381 -392.84959 0 336800 -392.84959 -392.84959 -0.0012397845 0.075233703 0.054254885 -0.13320794 -392.84959 0 336900 -392.84959 -392.84959 0.03182851 0.3481435 -0.09068264 -0.16197533 -392.84959 0 337000 -392.84959 -392.84959 0.00063505682 0.00010279115 0.0014832242 0.00031915516 -392.84959 0 337100 -392.84959 -392.84959 2.9774866e-06 -1.657019e-05 -1.278634e-05 3.828899e-05 -392.84959 0 337200 -392.84959 -392.84959 7.5721828e-08 2.9675506e-08 6.7113853e-07 -4.7364856e-07 -392.84959 0 337292 -392.84959 -392.84959 -1.1992407e-08 -2.3101441e-08 -2.7991598e-08 1.5115819e-08 -392.84959 0 Loop time of 0.537213 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.847837564 -392.849594139 -392.849594139 Force two-norm initial, final = 0.46901 5.28351e-11 Force max component initial, final = 0.419427 3.37017e-11 Final line search alpha, max atom move = 1 3.37017e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43677 | 0.43677 | 0.43677 | 0.0 | 81.30 Neigh | 0.027415 | 0.027415 | 0.027415 | 0.0 | 5.10 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 3.35 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.14 Other | | 0.05415 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337292 -392.89423 -392.89423 -118.84751 107.06746 -86.778298 -376.8317 -392.89423 0 337300 -392.89562 -392.89562 -23.40561 22.164451 -47.525953 -44.855328 -392.89562 0 337400 -392.89626 -392.89626 -4.8976375 -4.1043967 -4.5351433 -6.0533725 -392.89626 0 337500 -392.89627 -392.89627 0.04208037 0.20185405 0.1456574 -0.22127035 -392.89627 0 337600 -392.89627 -392.89627 -0.0019527766 0.077114041 -0.18240466 0.099432284 -392.89627 0 337700 -392.89627 -392.89627 0.0020621976 0.051438057 0.016948451 -0.062199915 -392.89627 0 337800 -392.89627 -392.89627 5.1127686e-05 6.7724156e-05 4.3529715e-05 4.2129186e-05 -392.89627 0 337880 -392.89627 -392.89627 1.3250697e-08 6.2785651e-09 1.5234637e-08 1.8238889e-08 -392.89627 0 Loop time of 0.394262 on 1 procs for 588 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 = -392.894227516 -392.896268606 -392.896268606 Force two-norm initial, final = 0.500678 1.06961e-10 Force max component initial, final = 0.453665 2.30482e-11 Final line search alpha, max atom move = 1 2.30482e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31647 | 0.31647 | 0.31647 | 0.0 | 80.27 Neigh | 0.025255 | 0.025255 | 0.025255 | 0.0 | 6.41 Comm | 0.013481 | 0.013481 | 0.013481 | 0.0 | 3.42 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.13 Other | | 0.03843 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337880 -392.94115 -392.94115 -114.7957 115.71444 -81.181864 -378.91967 -392.94115 0 337900 -392.94287 -392.94287 40.856061 17.707167 48.130858 56.730157 -392.94287 0 338000 -392.94314 -392.94314 -1.5216966 -0.54286642 3.500809 -7.5230323 -392.94314 0 338100 -392.94314 -392.94314 0.0020515992 -0.039985484 -0.031894367 0.078034648 -392.94314 0 338200 -392.94314 -392.94314 -0.06592115 -0.12922156 0.010184226 -0.078726119 -392.94314 0 338300 -392.94314 -392.94314 0.0056748575 0.017251736 -0.0075347736 0.00730761 -392.94314 0 338400 -392.94314 -392.94314 3.5907969e-05 3.867625e-05 3.7858343e-05 3.1189315e-05 -392.94314 0 338500 -392.94314 -392.94314 6.9065524e-08 -7.3401218e-07 4.3880497e-07 5.0240378e-07 -392.94314 0 338545 -392.94314 -392.94314 -7.3570266e-08 -6.9501227e-08 -6.8150428e-08 -8.3059142e-08 -392.94314 0 Loop time of 0.429391 on 1 procs for 665 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.941152447 -392.943144789 -392.943144789 Force two-norm initial, final = 0.503495 2.01411e-10 Force max component initial, final = 0.456077 9.9988e-11 Final line search alpha, max atom move = 1 9.9988e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34958 | 0.34958 | 0.34958 | 0.0 | 81.41 Neigh | 0.022112 | 0.022112 | 0.022112 | 0.0 | 5.15 Comm | 0.014381 | 0.014381 | 0.014381 | 0.0 | 3.35 Output | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.16 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.13 Other | | 0.0421 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338545 -392.98348 -392.98348 -84.439984 144.08162 -69.347033 -328.05454 -392.98348 0 338600 -392.98487 -392.98487 14.948964 9.4705816 10.130067 25.246242 -392.98487 0 338700 -392.98494 -392.98494 -4.246578 -2.3064193 -6.5770035 -3.856311 -392.98494 0 338800 -392.98494 -392.98494 -0.45018162 -0.037939201 -0.92274483 -0.38986081 -392.98494 0 338900 -392.98494 -392.98494 -0.018512583 -0.065365405 0.0085206206 0.0013070351 -392.98494 0 339000 -392.98494 -392.98494 -0.018845945 -0.043010172 -0.056832391 0.043304727 -392.98494 0 339100 -392.98494 -392.98494 -0.0017073041 0.0023008645 0.002790152 -0.010212929 -392.98494 0 339200 -392.98494 -392.98494 0.00036933481 -0.0020111032 0.00097483502 0.0021442726 -392.98494 0 339300 -392.98494 -392.98494 -0.0036952618 -0.0045206902 -0.0049010235 -0.0016640717 -392.98494 0 339400 -392.98494 -392.98494 -1.6005392e-06 7.8284413e-07 1.2186538e-06 -6.8031156e-06 -392.98494 0 339500 -392.98494 -392.98494 2.7171329e-08 3.2758709e-08 4.3543191e-08 5.2120859e-09 -392.98494 0 339600 -392.98494 -392.98494 1.0872831e-10 -3.9210717e-08 -1.7007126e-08 5.6544027e-08 -392.98494 0 339630 -392.98494 -392.98494 -9.4376659e-10 -3.5905796e-11 -4.9779773e-09 2.1825834e-09 -392.98494 0 Loop time of 0.709635 on 1 procs for 1085 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.983476183 -392.984935576 -392.984935576 Force two-norm initial, final = 0.452573 6.95391e-12 Force max component initial, final = 0.394772 5.99006e-12 Final line search alpha, max atom move = 1 5.99006e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58805 | 0.58805 | 0.58805 | 0.0 | 82.87 Neigh | 0.025265 | 0.025265 | 0.025265 | 0.0 | 3.56 Comm | 0.023312 | 0.023312 | 0.023312 | 0.0 | 3.29 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.14 Other | | 0.07181 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339630 -393.01461 -393.01461 -49.435673 142.12516 -57.714651 -232.71753 -393.01461 0 339700 -393.01532 -393.01532 -2.2736004 -6.0580414 -6.2030136 5.4402537 -393.01532 0 339800 -393.01533 -393.01533 -1.6388959 -4.8884753 0.49857264 -0.52678517 -393.01533 0 339900 -393.01534 -393.01534 -0.13963703 -2.7942622 1.9018612 0.47348992 -393.01534 0 340000 -393.01534 -393.01534 0.013711818 0.90978883 -1.237305 0.3686516 -393.01534 0 340100 -393.01534 -393.01534 -0.03309982 -0.0372659 -0.052031626 -0.010001934 -393.01534 0 340200 -393.01534 -393.01534 0.016819561 -0.055091073 0.10090475 0.0046450042 -393.01534 0 340300 -393.01534 -393.01534 -0.0098937449 -0.024621641 -0.010374405 0.0053148115 -393.01534 0 340400 -393.01534 -393.01534 0.0022669576 0.002921805 0.002321806 0.0015572619 -393.01534 0 340500 -393.01534 -393.01534 8.8345821e-08 -2.5164168e-07 2.6251314e-07 2.5416601e-07 -393.01534 0 340541 -393.01534 -393.01534 -9.7152286e-09 -1.0162638e-08 -1.1706031e-08 -7.2770163e-09 -393.01534 0 Loop time of 0.572862 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.014609594 -393.01533912 -393.01533912 Force two-norm initial, final = 0.344038 2.832e-11 Force max component initial, final = 0.280004 1.40848e-11 Final line search alpha, max atom move = 1 1.40848e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47379 | 0.47379 | 0.47379 | 0.0 | 82.71 Neigh | 0.022852 | 0.022852 | 0.022852 | 0.0 | 3.99 Comm | 0.018969 | 0.018969 | 0.018969 | 0.0 | 3.31 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.13 Other | | 0.05633 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 73 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340541 -393.0292 -393.0292 -21.837331 91.951323 -51.161276 -106.30204 -393.0292 0 340600 -393.02936 -393.02936 -1.9169186 -3.3575383 -0.017839324 -2.3753781 -393.02936 0 340700 -393.02936 -393.02936 1.4178198 1.1568268 4.0149489 -0.91831639 -393.02936 0 340800 -393.02936 -393.02936 0.11894888 0.35515035 0.027951663 -0.026255367 -393.02936 0 340900 -393.02936 -393.02936 0.020084687 0.0013941892 0.052193789 0.0066660828 -393.02936 0 341000 -393.02936 -393.02936 -0.011163477 -0.016518403 -0.017819575 0.00084754769 -393.02936 0 341100 -393.02936 -393.02936 -0.00016531667 -0.001310989 0.00043062913 0.00038440985 -393.02936 0 341200 -393.02936 -393.02936 -5.3780085e-06 -0.0001597427 8.8094715e-05 5.551396e-05 -393.02936 0 341243 -393.02936 -393.02936 -1.3165538e-06 1.1785021e-05 7.3096935e-06 -2.3044376e-05 -393.02936 0 Loop time of 0.436136 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.029197864 -393.029363966 -393.029363966 Force two-norm initial, final = 0.183494 3.792e-08 Force max component initial, final = 0.127891 2.77264e-08 Final line search alpha, max atom move = 1 2.77264e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37178 | 0.37178 | 0.37178 | 0.0 | 85.24 Neigh | 0.0055668 | 0.0055668 | 0.0055668 | 0.0 | 1.28 Comm | 0.01374 | 0.01374 | 0.01374 | 0.0 | 3.15 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.13 Other | | 0.04437 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341243 -393.02383 -393.02383 20.038367 46.721084 -38.034892 51.42891 -393.02383 0 341300 -393.0239 -393.0239 0.42780718 6.6115669 -5.0055281 -0.32261721 -393.0239 0 341400 -393.02391 -393.02391 -0.13974839 0.017119998 -0.22121772 -0.21514746 -393.02391 0 341500 -393.02391 -393.02391 0.042010484 0.14754471 -0.062324785 0.040811528 -393.02391 0 341600 -393.02391 -393.02391 -0.21017509 -0.12593912 -0.28960616 -0.21498 -393.02391 0 341700 -393.02391 -393.02391 0.0035227527 0.0026840124 0.0042147087 0.003669537 -393.02391 0 341800 -393.02391 -393.02391 0.00014183483 6.3016354e-05 0.00015587044 0.00020661771 -393.02391 0 341896 -393.02391 -393.02391 5.7903597e-08 -3.8378823e-07 -3.7157753e-07 9.2907654e-07 -393.02391 0 Loop time of 0.409474 on 1 procs for 653 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.023834542 -393.023906744 -393.023906744 Force two-norm initial, final = 0.0989981 1.87683e-09 Force max component initial, final = 0.0618712 1.1177e-09 Final line search alpha, max atom move = 1 1.1177e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35189 | 0.35189 | 0.35189 | 0.0 | 85.94 Neigh | 0.0017941 | 0.0017941 | 0.0017941 | 0.0 | 0.44 Comm | 0.012802 | 0.012802 | 0.012802 | 0.0 | 3.13 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.15 Other | | 0.04228 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341896 -392.99777 -392.99777 67.513718 0.80763527 -19.216667 220.95019 -392.99777 0 341900 -392.99793 -392.99793 -129.95692 -250.57517 -256.54984 117.25424 -392.99793 0 342000 -392.99843 -392.99843 -0.46452882 -0.10685133 -1.1363608 -0.15037432 -392.99843 0 342100 -392.99844 -392.99844 0.057055989 0.099079276 0.094700982 -0.022612293 -392.99844 0 342189 -392.99844 -392.99844 -0.0040128092 -0.0068764343 -0.0058878958 0.00072590258 -392.99844 0 Loop time of 0.195278 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 = -392.99777306 -392.998435039 -392.998435039 Force two-norm initial, final = 0.278751 1.40335e-05 Force max component initial, final = 0.26582 8.27427e-06 Final line search alpha, max atom move = 1 8.27427e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15543 | 0.15543 | 0.15543 | 0.0 | 79.60 Neigh | 0.013973 | 0.013973 | 0.013973 | 0.0 | 7.16 Comm | 0.006758 | 0.006758 | 0.006758 | 0.0 | 3.46 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.12 Other | | 0.01884 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342189 -392.95361 -392.95361 107.30945 -53.719408 -0.71093552 376.35868 -392.95361 0 342200 -392.95504 -392.95504 -11.106655 -14.399261 -4.7388063 -14.181898 -392.95504 0 342300 -392.95534 -392.95534 2.1192354 2.7463382 1.7589828 1.8523852 -392.95534 0 342400 -392.95534 -392.95534 -0.55546037 0.11282265 -1.2910185 -0.48818528 -392.95534 0 342500 -392.95534 -392.95534 0.10006229 -0.20880867 0.5128479 -0.0038523681 -392.95534 0 342600 -392.95534 -392.95534 -0.55941983 -0.772415 -0.36041661 -0.54542789 -392.95534 0 342664 -392.95534 -392.95534 -0.002298005 0.0035754512 -0.023086913 0.012617447 -392.95534 0 Loop time of 0.333971 on 1 procs for 475 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.953609357 -392.955340382 -392.955340382 Force two-norm initial, final = 0.475484 3.43797e-05 Force max component initial, final = 0.452833 2.77822e-05 Final line search alpha, max atom move = 1 2.77822e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27206 | 0.27206 | 0.27206 | 0.0 | 81.46 Neigh | 0.01647 | 0.01647 | 0.01647 | 0.0 | 4.93 Comm | 0.01114 | 0.01114 | 0.01114 | 0.0 | 3.34 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.13 Other | | 0.03376 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342664 -392.89669 -392.89669 153.43789 -70.900673 25.68636 505.528 -392.89669 0 342700 -392.8994 -392.8994 16.53457 14.922957 14.146798 20.533955 -392.8994 0 342800 -392.89965 -392.89965 0.34510546 1.7156883 -5.7953046 5.1149328 -392.89965 0 342900 -392.89965 -392.89965 0.055776521 0.12801172 0.065703013 -0.026385175 -392.89965 0 343000 -392.89965 -392.89965 0.055307925 0.10091712 0.027739778 0.037266872 -392.89965 0 343100 -392.89965 -392.89965 3.2620737e-06 0.00010470823 -2.4865096e-05 -7.0056914e-05 -392.89965 0 343200 -392.89965 -392.89965 -1.8404846e-08 3.0958616e-08 -2.9254111e-08 -5.6919042e-08 -392.89965 0 343202 -392.89965 -392.89965 -3.0011527e-08 -9.5317179e-08 -6.8621204e-09 1.2144718e-08 -392.89965 0 Loop time of 0.34282 on 1 procs for 538 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.896687787 -392.899651649 -392.899651649 Force two-norm initial, final = 0.638075 1.35886e-10 Force max component initial, final = 0.608344 1.14756e-10 Final line search alpha, max atom move = 1 1.14756e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27626 | 0.27626 | 0.27626 | 0.0 | 80.58 Neigh | 0.021626 | 0.021626 | 0.021626 | 0.0 | 6.31 Comm | 0.011574 | 0.011574 | 0.011574 | 0.0 | 3.38 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.13 Other | | 0.03283 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343202 -392.83421 -392.83421 190.97083 -64.061755 48.734535 588.23972 -392.83421 0 343300 -392.83807 -392.83807 -1.1050838 -1.1569 -2.8611382 0.70278687 -392.83807 0 343400 -392.83809 -392.83809 -0.41893172 -0.73563555 -0.57177607 0.050616465 -392.83809 0 343500 -392.83809 -392.83809 -0.26020139 -0.032185189 -0.31407597 -0.434343 -392.83809 0 343600 -392.83809 -392.83809 -0.021834936 -0.0051012389 -0.029342353 -0.031061216 -392.83809 0 343700 -392.83809 -392.83809 -7.6595096e-05 0.00029574844 7.7191365e-05 -0.00060272509 -392.83809 0 343793 -392.83809 -392.83809 8.2280406e-05 6.6185097e-05 0.00010289114 7.7764978e-05 -392.83809 0 Loop time of 0.405783 on 1 procs for 591 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 = -392.834205272 -392.838086172 -392.838086172 Force two-norm initial, final = 0.740436 1.89679e-07 Force max component initial, final = 0.708043 1.23877e-07 Final line search alpha, max atom move = 1 1.23877e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32651 | 0.32651 | 0.32651 | 0.0 | 80.46 Neigh | 0.024652 | 0.024652 | 0.024652 | 0.0 | 6.08 Comm | 0.013704 | 0.013704 | 0.013704 | 0.0 | 3.38 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.13 Other | | 0.04027 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343793 -392.77265 -392.77265 204.14906 -58.311333 56.736121 614.0224 -392.77265 0 343800 -392.77546 -392.77546 -15.247973 -13.952839 17.315865 -49.106946 -392.77546 0 343900 -392.77676 -392.77676 0.006682937 7.013276 -11.65418 4.6609526 -392.77676 0 344000 -392.77678 -392.77678 3.1723339 0.94727281 3.0958525 5.4738762 -392.77678 0 344100 -392.77678 -392.77678 0.2294961 0.38797205 0.16607141 0.13444484 -392.77678 0 344200 -392.77678 -392.77678 -0.011920587 -0.021237484 -0.00054164409 -0.013982633 -392.77678 0 344300 -392.77678 -392.77678 -0.00011412626 0.0022112906 -0.0035100994 0.00095642999 -392.77678 0 344400 -392.77678 -392.77678 -7.7365345e-06 6.311314e-07 -1.7104425e-05 -6.7363099e-06 -392.77678 0 344500 -392.77678 -392.77678 1.8613689e-08 -2.2193619e-07 -1.6146591e-07 4.3924316e-07 -392.77678 0 344509 -392.77678 -392.77678 1.3412358e-07 1.5878468e-07 1.3022963e-07 1.1335645e-07 -392.77678 0 Loop time of 0.462901 on 1 procs for 716 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.772647734 -392.776781983 -392.776781983 Force two-norm initial, final = 0.77178 3.08607e-10 Force max component initial, final = 0.739298 1.91282e-10 Final line search alpha, max atom move = 1 1.91282e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37332 | 0.37332 | 0.37332 | 0.0 | 80.65 Neigh | 0.028987 | 0.028987 | 0.028987 | 0.0 | 6.26 Comm | 0.015604 | 0.015604 | 0.015604 | 0.0 | 3.37 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.13 Other | | 0.04427 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 91 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344509 -392.71625 -392.71625 192.52639 -64.409433 52.881004 589.10758 -392.71625 0 344600 -392.71998 -392.71998 -1.2111045 -0.10996715 -1.1590428 -2.3643037 -392.71998 0 344700 -392.71998 -392.71998 0.4293836 1.0048771 0.39828109 -0.11500743 -392.71998 0 344800 -392.71998 -392.71998 0.53221707 0.62448521 0.49424063 0.47792537 -392.71998 0 344900 -392.71998 -392.71998 0.096021531 0.14712919 -0.24559457 0.38652998 -392.71998 0 345000 -392.71998 -392.71998 -0.011509296 -0.12676366 0.066800125 0.025435641 -392.71998 0 345100 -392.71998 -392.71998 -0.059852982 -0.082954268 0.23176482 -0.3283695 -392.71998 0 345200 -392.71998 -392.71998 -0.051451879 0.29022603 0.035834379 -0.48041604 -392.71998 0 345300 -392.71998 -392.71998 -0.011519141 -0.024926495 0.025026164 -0.034657093 -392.71998 0 345400 -392.71998 -392.71998 -0.0053712267 -0.0069683949 -0.0057231136 -0.0034221717 -392.71998 0 345500 -392.71998 -392.71998 -0.0044452102 -0.005266542 -0.0057795104 -0.0022895783 -392.71998 0 345600 -392.71998 -392.71998 -0.00022219673 0.00048504156 -0.00087726301 -0.00027436875 -392.71998 0 345700 -392.71998 -392.71998 -2.755202e-08 -9.9115622e-08 2.8830229e-08 -1.2370668e-08 -392.71998 0 345776 -392.71998 -392.71998 5.2599077e-09 5.8509242e-09 8.4021763e-09 1.5266225e-09 -392.71998 0 Loop time of 0.825846 on 1 procs for 1267 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.716249265 -392.71998333 -392.71998333 Force two-norm initial, final = 0.740739 1.81132e-11 Force max component initial, final = 0.709536 1.01226e-11 Final line search alpha, max atom move = 1 1.01226e-11 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69158 | 0.69158 | 0.69158 | 0.0 | 83.74 Neigh | 0.021765 | 0.021765 | 0.021765 | 0.0 | 2.64 Comm | 0.026775 | 0.026775 | 0.026775 | 0.0 | 3.24 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.14 Other | | 0.08438 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345776 -392.66633 -392.66633 148.0909 -107.38845 40.899005 510.76213 -392.66633 0 345800 -392.66882 -392.66882 13.252438 17.030509 9.5193471 13.207456 -392.66882 0 345900 -392.6691 -392.6691 -1.6613434 -0.010867728 -11.944118 6.9709553 -392.6691 0 346000 -392.6691 -392.6691 0.36674191 0.45733062 0.51504225 0.12785286 -392.6691 0 346100 -392.6691 -392.6691 0.45762231 0.90650939 -0.020883465 0.48724101 -392.6691 0 346200 -392.6691 -392.6691 -0.20509246 0.39937431 -0.32729519 -0.6873565 -392.6691 0 346300 -392.6691 -392.6691 -0.014333644 -0.004850076 0.18183258 -0.21998344 -392.6691 0 346400 -392.6691 -392.6691 0.028851157 0.03251159 0.045377098 0.0086647836 -392.6691 0 346405 -392.6691 -392.6691 -0.0076054278 -0.0070320857 -0.025189065 0.0094048676 -392.6691 0 Loop time of 0.427537 on 1 procs for 629 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.666332035 -392.669102439 -392.669102439 Force two-norm initial, final = 0.651246 3.3853e-05 Force max component initial, final = 0.615373 3.03541e-05 Final line search alpha, max atom move = 1 3.03541e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34974 | 0.34974 | 0.34974 | 0.0 | 81.80 Neigh | 0.019292 | 0.019292 | 0.019292 | 0.0 | 4.51 Comm | 0.014254 | 0.014254 | 0.014254 | 0.0 | 3.33 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.13 Other | | 0.04356 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346405 -392.62252 -392.62252 117.19188 -99.065968 28.820883 421.82072 -392.62252 0 346500 -392.62442 -392.62442 -1.4407619 -5.5223782 -5.024793 6.2248856 -392.62442 0 346600 -392.62444 -392.62444 -2.1800115 -3.8924965 -1.424913 -1.2226251 -392.62444 0 346700 -392.62444 -392.62444 1.114693 0.18954382 2.0619276 1.0926075 -392.62444 0 346800 -392.62444 -392.62444 0.0014598123 -0.19566621 0.28924204 -0.089196399 -392.62444 0 346900 -392.62444 -392.62444 -7.2978081e-05 0.00039149478 -0.00068050629 7.0077267e-05 -392.62444 0 347000 -392.62444 -392.62444 2.5555645e-06 2.5112852e-06 2.3296838e-06 2.8257244e-06 -392.62444 0 347084 -392.62444 -392.62444 1.072501e-08 1.1248873e-08 1.2194903e-08 8.7312536e-09 -392.62444 0 Loop time of 0.474822 on 1 procs for 679 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.622521389 -392.624439955 -392.624439955 Force two-norm initial, final = 0.540905 2.39804e-11 Force max component initial, final = 0.508342 1.46986e-11 Final line search alpha, max atom move = 1 1.46986e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38768 | 0.38768 | 0.38768 | 0.0 | 81.65 Neigh | 0.021081 | 0.021081 | 0.021081 | 0.0 | 4.44 Comm | 0.016055 | 0.016055 | 0.016055 | 0.0 | 3.38 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.15 Other | | 0.04918 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347084 -392.5864 -392.5864 105.71826 -47.622055 20.705218 344.07162 -392.5864 0 347100 -392.58752 -392.58752 -21.500289 36.382086 -50.138684 -50.744269 -392.58752 0 347200 -392.58771 -392.58771 1.2974048 0.90917877 1.6446342 1.3384015 -392.58771 0 347300 -392.58771 -392.58771 0.63107515 0.62788566 0.8366337 0.4287061 -392.58771 0 347400 -392.58771 -392.58771 0.34639759 0.36655589 0.29986214 0.37277474 -392.58771 0 347500 -392.58771 -392.58771 -0.15223894 -0.18833668 -0.22485799 -0.043522137 -392.58771 0 347600 -392.58771 -392.58771 0.0033266977 0.0029218167 0.0029022686 0.0041560079 -392.58771 0 347700 -392.58771 -392.58771 3.1272505e-06 1.5536082e-06 -2.6469546e-06 1.0475098e-05 -392.58771 0 347800 -392.58771 -392.58771 4.2364031e-09 1.4938013e-09 -8.8171316e-11 1.1303579e-08 -392.58771 0 347900 -392.58771 -392.58771 7.294732e-09 9.0222354e-09 1.924345e-08 -6.3814895e-09 -392.58771 0 347934 -392.58771 -392.58771 1.0634606e-09 1.2221762e-09 1.262371e-09 7.0583467e-10 -392.58771 0 Loop time of 0.544126 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.586400409 -392.587711923 -392.587711923 Force two-norm initial, final = 0.434599 4.21357e-12 Force max component initial, final = 0.414728 1.52186e-12 Final line search alpha, max atom move = 1 1.52186e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44969 | 0.44969 | 0.44969 | 0.0 | 82.64 Neigh | 0.021093 | 0.021093 | 0.021093 | 0.0 | 3.88 Comm | 0.017907 | 0.017907 | 0.017907 | 0.0 | 3.29 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.13 Other | | 0.05455 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347934 -392.55957 -392.55957 86.474421 -11.024318 8.2563261 262.19125 -392.55957 0 348000 -392.56033 -392.56033 -2.8297693 -1.4902165 -5.0539163 -1.9451751 -392.56033 0 348100 -392.56034 -392.56034 1.2829356 1.1121908 1.3292919 1.4073241 -392.56034 0 348200 -392.56034 -392.56034 -0.34175138 -0.44101481 -0.52794079 -0.056298553 -392.56034 0 348300 -392.56034 -392.56034 0.011246034 0.13362765 -0.041602574 -0.058286973 -392.56034 0 348400 -392.56034 -392.56034 -3.8474566e-05 2.1968785e-05 -2.0466513e-05 -0.00011692597 -392.56034 0 348417 -392.56034 -392.56034 0.0021536051 0.0024643686 0.0014061316 0.0025903152 -392.56034 0 Loop time of 0.321176 on 1 procs for 483 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.559565355 -392.560340073 -392.560340073 Force two-norm initial, final = 0.328317 4.64065e-06 Force max component initial, final = 0.316091 3.12272e-06 Final line search alpha, max atom move = 1 3.12272e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26475 | 0.26475 | 0.26475 | 0.0 | 82.43 Neigh | 0.012385 | 0.012385 | 0.012385 | 0.0 | 3.86 Comm | 0.010693 | 0.010693 | 0.010693 | 0.0 | 3.33 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.14 Other | | 0.03283 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348417 -392.5422 -392.5422 56.602785 -0.75477542 -5.2632506 175.82638 -392.5422 0 348500 -392.54254 -392.54254 -3.2110144 0.94294443 -5.3309509 -5.2450369 -392.54254 0 348600 -392.54255 -392.54255 -0.035468869 -0.053728719 -0.090734103 0.038056214 -392.54255 0 348700 -392.54255 -392.54255 0.0081632352 0.027995089 0.015559664 -0.019065048 -392.54255 0 348800 -392.54255 -392.54255 -0.0001484137 -0.024160506 0.0049165573 0.018798708 -392.54255 0 348900 -392.54255 -392.54255 -0.00054650609 -0.004487668 -0.00047738278 0.0033255325 -392.54255 0 349000 -392.54255 -392.54255 -2.2431092e-05 1.6963614e-06 -1.2894546e-05 -5.6095091e-05 -392.54255 0 349050 -392.54255 -392.54255 2.3150274e-08 1.372781e-07 6.1043204e-07 -6.7825933e-07 -392.54255 0 Loop time of 0.417014 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.542200916 -392.542546881 -392.542546881 Force two-norm initial, final = 0.219711 1.64865e-09 Force max component initial, final = 0.212003 8.17792e-10 Final line search alpha, max atom move = 1 8.17792e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34882 | 0.34882 | 0.34882 | 0.0 | 83.65 Neigh | 0.0098104 | 0.0098104 | 0.0098104 | 0.0 | 2.35 Comm | 0.013566 | 0.013566 | 0.013566 | 0.0 | 3.25 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.14 Other | | 0.04412 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349050 -392.53374 -392.53374 25.805767 -6.0884703 -6.8529495 90.358721 -392.53374 0 349100 -392.53382 -392.53382 -0.51232834 -0.48358285 -2.5664521 1.5130499 -392.53382 0 349200 -392.53383 -392.53383 -0.21163006 0.10876809 -0.20144478 -0.54221349 -392.53383 0 349300 -392.53383 -392.53383 -0.10435206 -0.24277528 -0.16109283 0.090811923 -392.53383 0 349400 -392.53383 -392.53383 -0.018189486 -0.039522455 -0.015964593 0.00091858976 -392.53383 0 349500 -392.53383 -392.53383 -9.4616705e-06 -1.5586867e-05 7.1774808e-06 -1.9975625e-05 -392.53383 0 349600 -392.53383 -392.53383 -8.8116053e-07 -9.2986718e-07 -1.296229e-06 -4.1738544e-07 -392.53383 0 349691 -392.53383 -392.53383 -9.0761729e-09 2.856117e-08 -4.5933905e-08 -9.8557842e-09 -392.53383 0 Loop time of 0.414847 on 1 procs for 641 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.533739966 -392.533828195 -392.533828195 Force two-norm initial, final = 0.113046 6.76994e-11 Force max component initial, final = 0.108961 5.53938e-11 Final line search alpha, max atom move = 1 5.53938e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35256 | 0.35256 | 0.35256 | 0.0 | 84.99 Neigh | 0.0042017 | 0.0042017 | 0.0042017 | 0.0 | 1.01 Comm | 0.013283 | 0.013283 | 0.013283 | 0.0 | 3.20 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.13 Other | | 0.04416 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349691 -392.53364 -392.53364 3.443586 2.1396537 -2.5077252 10.698829 -392.53364 0 349700 -392.53364 -392.53364 0.38479021 -4.4265876 8.99241 -3.4114518 -392.53364 0 349800 -392.53364 -392.53364 0.15645037 0.23970195 0.16002117 0.069627999 -392.53364 0 349900 -392.53364 -392.53364 0.11069218 0.20052714 0.10402648 0.027522925 -392.53364 0 350000 -392.53364 -392.53364 0.029276136 0.018417554 0.038271799 0.031139056 -392.53364 0 350100 -392.53364 -392.53364 0.0038002299 0.0055387762 0.0018401509 0.0040217625 -392.53364 0 350200 -392.53364 -392.53364 0.0003184866 0.00034684208 -0.00012884629 0.000737464 -392.53364 0 350300 -392.53364 -392.53364 0.00016281951 7.8700313e-06 0.00053310319 -5.251468e-05 -392.53364 0 350400 -392.53364 -392.53364 1.5916405e-07 -1.3622469e-05 1.1376138e-05 2.7238237e-06 -392.53364 0 350500 -392.53364 -392.53364 -1.6815808e-07 -1.7678755e-07 -1.8845493e-07 -1.3923176e-07 -392.53364 0 350511 -392.53364 -392.53364 1.8608363e-09 1.0907654e-09 1.8692989e-10 4.3048136e-09 -392.53364 0 Loop time of 0.534389 on 1 procs for 820 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.533635977 -392.533641295 -392.533641295 Force two-norm initial, final = 0.0152807 7.10989e-12 Force max component initial, final = 0.012902 5.19126e-12 Final line search alpha, max atom move = 1 5.19126e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45618 | 0.45618 | 0.45618 | 0.0 | 85.37 Neigh | 0.0026357 | 0.0026357 | 0.0026357 | 0.0 | 0.49 Comm | 0.01693 | 0.01693 | 0.01693 | 0.0 | 3.17 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.14 Other | | 0.05771 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350511 -392.54202 -392.54202 -20.297403 7.7961569 1.7370559 -70.425423 -392.54202 0 350600 -392.5421 -392.5421 -1.4512847 -4.4857093 0.83520012 -0.70334509 -392.5421 0 350700 -392.54211 -392.54211 1.2950199 1.3072109 1.91179 0.66605879 -392.54211 0 350800 -392.54211 -392.54211 -0.20412368 0.40253267 -0.3857792 -0.62912451 -392.54211 0 350900 -392.54211 -392.54211 -0.0013458362 -0.019892837 -0.030208378 0.046063706 -392.54211 0 351000 -392.54211 -392.54211 0.0062913218 -0.0038952309 0.016398498 0.0063706986 -392.54211 0 351100 -392.54211 -392.54211 -0.00047756683 0.0032585875 0.0010800468 -0.0057713348 -392.54211 0 351200 -392.54211 -392.54211 0.00015278551 -0.0011202634 -0.0010792013 0.0026578213 -392.54211 0 351300 -392.54211 -392.54211 2.0481638e-05 0.00022860457 -8.6595494e-05 -8.0564165e-05 -392.54211 0 351400 -392.54211 -392.54211 -9.9144499e-09 1.1958789e-07 -3.4730729e-08 -1.1460051e-07 -392.54211 0 351448 -392.54211 -392.54211 -6.5864123e-08 -4.3485112e-08 -9.5547711e-08 -5.8559545e-08 -392.54211 0 Loop time of 0.57469 on 1 procs for 937 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.542022402 -392.542106776 -392.542106776 Force two-norm initial, final = 0.0902366 1.4522e-10 Force max component initial, final = 0.0849283 1.15218e-10 Final line search alpha, max atom move = 1 1.15218e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4877 | 0.4877 | 0.4877 | 0.0 | 84.86 Neigh | 0.0073709 | 0.0073709 | 0.0073709 | 0.0 | 1.28 Comm | 0.018954 | 0.018954 | 0.018954 | 0.0 | 3.30 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.14 Other | | 0.05965 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351448 -392.5596 -392.5596 -51.115806 3.6275153 0.12622368 -157.10116 -392.5596 0 351500 -392.55995 -392.55995 2.977513 -9.7713641 4.2709743 14.432929 -392.55995 0 351600 -392.55995 -392.55995 0.69986142 1.0243412 0.153548 0.92169509 -392.55995 0 351700 -392.55995 -392.55995 1.5928867 1.9643085 1.8921111 0.92224043 -392.55995 0 351800 -392.55995 -392.55995 0.15084308 -2.9987849 2.1326783 1.3186359 -392.55995 0 351900 -392.55995 -392.55995 0.0162475 0.020543481 0.0035472837 0.024651734 -392.55995 0 352000 -392.55995 -392.55995 0.012823981 0.0080922409 0.019327194 0.011052508 -392.55995 0 352034 -392.55995 -392.55995 0.00579222 0.012486421 -0.0056586403 0.010548879 -392.55995 0 Loop time of 0.373334 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.55960171 -392.559954463 -392.559954463 Force two-norm initial, final = 0.197858 2.0974e-05 Force max component initial, final = 0.189445 1.50555e-05 Final line search alpha, max atom move = 1 1.50555e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31296 | 0.31296 | 0.31296 | 0.0 | 83.83 Neigh | 0.0088263 | 0.0088263 | 0.0088263 | 0.0 | 2.36 Comm | 0.012184 | 0.012184 | 0.012184 | 0.0 | 3.26 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.14 Other | | 0.03873 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352034 -392.58699 -392.58699 -79.889058 15.859503 -12.699648 -242.82703 -392.58699 0 352100 -392.58777 -392.58777 -2.6917289 -10.617246 -4.5389897 7.0810495 -392.58777 0 352200 -392.5878 -392.5878 -0.0045899568 -1.1329 1.4852531 -0.36612293 -392.5878 0 352300 -392.5878 -392.5878 -0.29896604 -1.2614685 0.055554982 0.3090154 -392.5878 0 352400 -392.5878 -392.5878 -0.070122467 -0.038414074 -0.11168405 -0.060269279 -392.5878 0 352500 -392.5878 -392.5878 -0.0042303235 -0.0049551033 -0.001784632 -0.0059512352 -392.5878 0 352600 -392.5878 -392.5878 -1.9703546e-05 -1.9334439e-05 -3.3478525e-05 -6.2976736e-06 -392.5878 0 352700 -392.5878 -392.5878 -1.3333172e-06 6.4994228e-07 -1.4426508e-06 -3.207243e-06 -392.5878 0 352775 -392.5878 -392.5878 1.5617231e-08 1.1000285e-08 1.9291682e-08 1.6559726e-08 -392.5878 0 Loop time of 0.491293 on 1 procs for 741 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.586988738 -392.587803224 -392.587803224 Force two-norm initial, final = 0.305689 4.04022e-11 Force max component initial, final = 0.29279 2.32571e-11 Final line search alpha, max atom move = 1 2.32571e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39233 | 0.39233 | 0.39233 | 0.0 | 79.86 Neigh | 0.031921 | 0.031921 | 0.031921 | 0.0 | 6.50 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 3.54 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.13 Other | | 0.0489 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352775 -392.62409 -392.62409 -95.504681 53.559674 -23.566361 -316.50736 -392.62409 0 352800 -392.62533 -392.62533 6.7009081 0.10289139 14.250613 5.7492203 -392.62533 0 352900 -392.62546 -392.62546 1.4809159 2.0077244 -2.4580672 4.8930905 -392.62546 0 353000 -392.62546 -392.62546 -0.39371146 -0.48383717 -0.26842892 -0.42886827 -392.62546 0 353100 -392.62546 -392.62546 0.50374884 0.22464406 0.51777413 0.76882832 -392.62546 0 353200 -392.62546 -392.62546 0.0025241797 0.0043652876 0.0070826446 -0.0038753931 -392.62546 0 353300 -392.62546 -392.62546 0.0002016637 -0.0002442317 -1.8958484e-05 0.00086818128 -392.62546 0 353400 -392.62546 -392.62546 0.00034765317 0.00044341755 0.00022499172 0.00037455024 -392.62546 0 353414 -392.62546 -392.62546 3.217314e-05 7.2600995e-05 3.3822263e-05 -9.9038366e-06 -392.62546 0 Loop time of 0.416137 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.624089736 -392.625458067 -392.625458067 Force two-norm initial, final = 0.402686 1.50442e-07 Force max component initial, final = 0.381568 8.7499e-08 Final line search alpha, max atom move = 1 8.7499e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33673 | 0.33673 | 0.33673 | 0.0 | 80.92 Neigh | 0.022588 | 0.022588 | 0.022588 | 0.0 | 5.43 Comm | 0.014122 | 0.014122 | 0.014122 | 0.0 | 3.39 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.14 Other | | 0.04199 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353414 -392.66946 -392.66946 -99.032671 103.96592 -29.750423 -371.31351 -392.66946 0 353500 -392.67133 -392.67133 2.7877502 -0.40368012 0.92077871 7.846152 -392.67133 0 353600 -392.67135 -392.67135 0.45210515 0.68127035 0.074184644 0.60086045 -392.67135 0 353700 -392.67135 -392.67135 -0.010027004 -0.088761688 -0.056679888 0.11536056 -392.67135 0 353800 -392.67135 -392.67135 0.0027774064 0.034280055 -0.01276745 -0.013180385 -392.67135 0 353900 -392.67135 -392.67135 -0.00013378244 0.00012065715 -0.00019142072 -0.00033058375 -392.67135 0 354000 -392.67135 -392.67135 -1.7543868e-06 -1.515281e-06 -2.366448e-06 -1.3814316e-06 -392.67135 0 354038 -392.67135 -392.67135 7.313629e-09 1.5439826e-08 3.417993e-09 3.0830677e-09 -392.67135 0 Loop time of 0.407808 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.669460994 -392.671350734 -392.671350734 Force two-norm initial, final = 0.48285 2.12576e-11 Force max component initial, final = 0.447549 1.86027e-11 Final line search alpha, max atom move = 1 1.86027e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32669 | 0.32669 | 0.32669 | 0.0 | 80.11 Neigh | 0.025629 | 0.025629 | 0.025629 | 0.0 | 6.28 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 3.48 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.13 Other | | 0.04065 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354038 -392.72106 -392.72106 -120.17948 106.86509 -40.080795 -427.32273 -392.72106 0 354100 -392.72354 -392.72354 3.71141 4.3924711 2.4532352 4.2885238 -392.72354 0 354200 -392.7236 -392.7236 0.042562872 0.21709897 0.031670289 -0.12108064 -392.7236 0 354300 -392.7236 -392.7236 -0.3780976 -0.25275523 -0.28195872 -0.59957886 -392.7236 0 354400 -392.7236 -392.7236 -0.0039180994 0.014821252 -0.0042402067 -0.022335343 -392.7236 0 354500 -392.7236 -392.7236 -0.00025001245 0.0011645585 0.0057948583 -0.0077094542 -392.7236 0 354600 -392.7236 -392.7236 -7.1730941e-07 9.3862499e-07 -1.78084e-06 -1.3097132e-06 -392.7236 0 354686 -392.7236 -392.7236 -1.911499e-07 -2.8356797e-07 -1.032863e-07 -1.8659542e-07 -392.7236 0 Loop time of 0.418489 on 1 procs for 648 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 = -392.721063097 -392.723597017 -392.723597017 Force two-norm initial, final = 0.552409 4.28436e-10 Force max component initial, final = 0.514948 3.41564e-10 Final line search alpha, max atom move = 1 3.41564e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33817 | 0.33817 | 0.33817 | 0.0 | 80.81 Neigh | 0.023364 | 0.023364 | 0.023364 | 0.0 | 5.58 Comm | 0.014267 | 0.014267 | 0.014267 | 0.0 | 3.41 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.13 Other | | 0.04204 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354686 -392.77848 -392.77848 -163.1128 57.818135 -50.696564 -496.45997 -392.77848 0 354700 -392.78127 -392.78127 -8.4194496 23.402422 -34.966889 -13.693882 -392.78127 0 354800 -392.78183 -392.78183 -1.3191165 -1.1090118 -2.3817765 -0.46656112 -392.78183 0 354900 -392.78183 -392.78183 -0.77484823 -1.7496584 -1.2806147 0.70572841 -392.78183 0 355000 -392.78183 -392.78183 -0.18426782 0.01608976 0.58580816 -1.1547014 -392.78183 0 355100 -392.78184 -392.78184 -0.0064641389 0.0051990244 -0.022546237 -0.0020452045 -392.78184 0 355144 -392.78184 -392.78184 0.091237934 0.051227781 0.096811198 0.12567482 -392.78184 0 Loop time of 0.307788 on 1 procs for 458 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.778476304 -392.781835221 -392.781835221 Force two-norm initial, final = 0.627556 0.000212729 Force max component initial, final = 0.598113 0.000151427 Final line search alpha, max atom move = 1 0.000151427 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24449 | 0.24449 | 0.24449 | 0.0 | 79.43 Neigh | 0.021406 | 0.021406 | 0.021406 | 0.0 | 6.95 Comm | 0.010734 | 0.010734 | 0.010734 | 0.0 | 3.49 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.04 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.13 Other | | 0.03065 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355144 -392.84082 -392.84082 -182.1254 45.355277 -53.950526 -537.78094 -392.84082 0 355200 -392.84452 -392.84452 -23.958209 -61.269829 -20.786948 10.18215 -392.84452 0 355300 -392.84463 -392.84463 0.49361664 0.45693336 0.93193927 0.091977295 -392.84463 0 355400 -392.84463 -392.84463 -0.20653118 -0.59850098 -0.45053409 0.42944152 -392.84463 0 355500 -392.84463 -392.84463 0.37997943 0.18566721 0.5711374 0.38313367 -392.84463 0 355600 -392.84463 -392.84463 0.0070273872 -0.007934618 0.01577086 0.013245919 -392.84463 0 355700 -392.84463 -392.84463 0.0002479018 0.0035358218 -0.0018963672 -0.00089574916 -392.84463 0 355800 -392.84463 -392.84463 0.0001849708 -7.4607479e-05 0.000591721 3.7798874e-05 -392.84463 0 355900 -392.84463 -392.84463 -7.446162e-08 -1.0315423e-07 -2.4761908e-08 -9.5468723e-08 -392.84463 0 355955 -392.84463 -392.84463 -1.0143791e-08 -1.3903617e-08 -1.1153059e-08 -5.3746946e-09 -392.84463 0 Loop time of 0.538571 on 1 procs for 811 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 = -392.840823537 -392.844628317 -392.844628317 Force two-norm initial, final = 0.676485 2.40217e-11 Force max component initial, final = 0.64769 1.67364e-11 Final line search alpha, max atom move = 1 1.67364e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43853 | 0.43853 | 0.43853 | 0.0 | 81.42 Neigh | 0.024268 | 0.024268 | 0.024268 | 0.0 | 4.51 Comm | 0.018809 | 0.018809 | 0.018809 | 0.0 | 3.49 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.14 Other | | 0.05604 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355955 -392.90423 -392.90423 -174.09402 51.567015 -44.397317 -529.45175 -392.90423 0 356000 -392.90761 -392.90761 -10.988496 -4.5479355 -1.6222652 -26.795288 -392.90761 0 356100 -392.90782 -392.90782 3.9078362 5.2872603 0.29476707 6.1414814 -392.90782 0 356200 -392.90782 -392.90782 -0.096489619 -0.17911534 -0.2346797 0.12432618 -392.90782 0 356300 -392.90782 -392.90782 0.023702794 0.025548343 0.032462345 0.013097693 -392.90782 0 356400 -392.90782 -392.90782 2.4683498e-06 -0.00010861528 -0.00020640846 0.00032242879 -392.90782 0 356449 -392.90782 -392.90782 -5.0810365e-07 -8.9999731e-06 2.2846028e-06 5.1910593e-06 -392.90782 0 Loop time of 0.330699 on 1 procs for 494 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.904234547 -392.90781705 -392.90781705 Force two-norm initial, final = 0.665246 3.31018e-08 Force max component initial, final = 0.637447 1.08302e-08 Final line search alpha, max atom move = 1 1.08302e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25974 | 0.25974 | 0.25974 | 0.0 | 78.54 Neigh | 0.025707 | 0.025707 | 0.025707 | 0.0 | 7.77 Comm | 0.011724 | 0.011724 | 0.011724 | 0.0 | 3.55 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.13 Other | | 0.033 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356449 -392.9624 -392.9624 -140.47682 62.603253 -21.570365 -462.46334 -392.9624 0 356500 -392.96497 -392.96497 26.599983 -14.938281 81.983834 12.754396 -392.96497 0 356600 -392.96508 -392.96508 -1.0952412 -1.434166 -4.8912907 3.0397331 -392.96508 0 356700 -392.96508 -392.96508 -0.16239732 -0.28411799 -0.23800845 0.034934473 -392.96508 0 356800 -392.96508 -392.96508 -0.20302582 0.057221667 -0.5366367 -0.12966244 -392.96508 0 356900 -392.96508 -392.96508 -0.0070113461 0.00041998019 -0.026260238 0.0048062198 -392.96508 0 357000 -392.96508 -392.96508 -0.0010150022 -0.0023582289 0.0028056532 -0.0034924309 -392.96508 0 357027 -392.96508 -392.96508 4.4353707e-05 0.0006802479 -0.00014014131 -0.00040704547 -392.96508 0 Loop time of 0.35371 on 1 procs for 578 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.962395156 -392.965078349 -392.965078349 Force two-norm initial, final = 0.582192 9.8803e-07 Force max component initial, final = 0.556629 8.18395e-07 Final line search alpha, max atom move = 1 8.18395e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28983 | 0.28983 | 0.28983 | 0.0 | 81.94 Neigh | 0.015099 | 0.015099 | 0.015099 | 0.0 | 4.27 Comm | 0.012015 | 0.012015 | 0.012015 | 0.0 | 3.40 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.14 Other | | 0.03615 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357027 -393.00793 -393.00793 -98.823972 47.683799 2.9389211 -347.09463 -393.00793 0 357100 -393.00942 -393.00942 -12.814296 -30.242911 6.6539124 -14.853889 -393.00942 0 357200 -393.00944 -393.00944 0.1468458 0.43316917 0.18177461 -0.17440637 -393.00944 0 357300 -393.00944 -393.00944 0.14633633 0.50719107 0.073938362 -0.14212045 -393.00944 0 357400 -393.00944 -393.00944 0.12375436 -0.33866536 0.78824344 -0.078314996 -393.00944 0 357500 -393.00944 -393.00944 0.015033361 0.0068253906 0.044650876 -0.0063761825 -393.00944 0 357600 -393.00944 -393.00944 0.013421574 0.056873551 -0.010149032 -0.0064597966 -393.00944 0 357620 -393.00944 -393.00944 0.012522596 0.018835906 0.019725084 -0.00099320104 -393.00944 0 Loop time of 0.402725 on 1 procs for 593 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 = -393.007934155 -393.009440976 -393.009440976 Force two-norm initial, final = 0.437109 4.68117e-05 Force max component initial, final = 0.417676 2.37327e-05 Final line search alpha, max atom move = 1 2.37327e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32577 | 0.32577 | 0.32577 | 0.0 | 80.89 Neigh | 0.019766 | 0.019766 | 0.019766 | 0.0 | 4.91 Comm | 0.014135 | 0.014135 | 0.014135 | 0.0 | 3.51 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.14 Other | | 0.0424 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357620 -393.03524 -393.03524 -61.274968 -5.1734206 20.897311 -199.5488 -393.03524 0 357700 -393.03576 -393.03576 4.742778 2.2126727 6.054299 5.9613621 -393.03576 0 357800 -393.03577 -393.03577 -0.29785488 -0.54642453 -0.13993207 -0.20720803 -393.03577 0 357900 -393.03577 -393.03577 -0.11899699 -0.16496732 -0.11044978 -0.081573884 -393.03577 0 358000 -393.03577 -393.03577 -0.067688022 0.0054778062 -0.19110117 -0.017440699 -393.03577 0 358100 -393.03577 -393.03577 -0.0064074388 -0.019501739 0.0077869659 -0.0075075428 -393.03577 0 358193 -393.03577 -393.03577 0.00021005045 0.00016627628 0.00025773076 0.00020614432 -393.03577 0 Loop time of 0.356902 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.03523995 -393.035766125 -393.035766125 Force two-norm initial, final = 0.25146 6.11033e-07 Force max component initial, final = 0.240092 3.10059e-07 Final line search alpha, max atom move = 1 3.10059e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29463 | 0.29463 | 0.29463 | 0.0 | 82.55 Neigh | 0.012208 | 0.012208 | 0.012208 | 0.0 | 3.42 Comm | 0.012106 | 0.012106 | 0.012106 | 0.0 | 3.39 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.14 Other | | 0.03739 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13210 ave 13210 max 13210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13210 Ave neighs/atom = 113.879 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358193 -393.04148 -393.04148 -10.654597 -49.033252 40.44714 -23.377678 -393.04148 0 358200 -393.04151 -393.04151 3.2055588 -7.0049601 14.777103 1.8445337 -393.04151 0 358300 -393.04152 -393.04152 0.088254642 -0.0044367377 0.10473771 0.16446295 -393.04152 0 358400 -393.04152 -393.04152 -0.095034536 0.099137156 -0.36830565 -0.015935115 -393.04152 0 358500 -393.04152 -393.04152 -0.1369949 0.052344018 -0.068417578 -0.39491114 -393.04152 0 358600 -393.04152 -393.04152 -0.011283318 -0.01665454 -0.051247015 0.034051602 -393.04152 0 358700 -393.04152 -393.04152 0.0047827444 0.033790822 -0.024588536 0.0051459474 -393.04152 0 358800 -393.04152 -393.04152 -0.00069772673 0.007966374 -0.0094281504 -0.00063140378 -393.04152 0 358900 -393.04152 -393.04152 -1.1273574e-05 0.00015447555 -0.00016569977 -2.25965e-05 -393.04152 0 359000 -393.04152 -393.04152 -3.5525858e-08 -2.6916601e-08 -4.5406579e-08 -3.4254395e-08 -393.04152 0 359100 -393.04152 -393.04152 -1.0657868e-08 -4.1504129e-08 1.6647034e-08 -7.1165088e-09 -393.04152 0 359109 -393.04152 -393.04152 9.370017e-09 7.7373316e-10 -2.6615011e-09 2.9997819e-08 -393.04152 0 Loop time of 0.562463 on 1 procs for 916 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.041475989 -393.041523425 -393.041523425 Force two-norm initial, final = 0.084079 3.63004e-11 Force max component initial, final = 0.0589907 3.60897e-11 Final line search alpha, max atom move = 1 3.60897e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47705 | 0.47705 | 0.47705 | 0.0 | 84.81 Neigh | 0.0050099 | 0.0050099 | 0.0050099 | 0.0 | 0.89 Comm | 0.018389 | 0.018389 | 0.018389 | 0.0 | 3.27 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.14 Other | | 0.06103 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359109 -393.02702 -393.02702 34.314388 -96.58783 54.119783 145.41121 -393.02702 0 359200 -393.02726 -393.02726 4.0350782 6.1965991 3.5330719 2.3755637 -393.02726 0 359300 -393.02726 -393.02726 -0.39169058 -0.5176807 0.48437007 -1.1417611 -393.02726 0 359400 -393.02726 -393.02726 -0.063581029 0.7122324 -1.0104721 0.10749659 -393.02726 0 359500 -393.02726 -393.02726 0.22087453 0.11954214 0.19796093 0.34512052 -393.02726 0 359600 -393.02726 -393.02726 -0.0021498728 0.015989649 0.0014640376 -0.023903305 -393.02726 0 359700 -393.02726 -393.02726 0.0023442672 4.6255829e-05 -0.0031240421 0.010110588 -393.02726 0 359800 -393.02726 -393.02726 0.0010146535 0.0012456091 0.00053912885 0.0012592225 -393.02726 0 359900 -393.02726 -393.02726 -3.2678759e-08 1.0569013e-07 4.0840087e-07 -6.1212728e-07 -393.02726 0 360000 -393.02726 -393.02726 7.0155915e-08 6.0345582e-08 9.8314266e-08 5.1807896e-08 -393.02726 0 360007 -393.02726 -393.02726 -1.1294513e-08 -4.2168938e-08 -2.6937523e-08 3.5222923e-08 -393.02726 0 Loop time of 0.581726 on 1 procs for 898 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027017569 -393.027262686 -393.027262686 Force two-norm initial, final = 0.224534 7.72719e-11 Force max component initial, final = 0.174938 5.07427e-11 Final line search alpha, max atom move = 1 5.07427e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48403 | 0.48403 | 0.48403 | 0.0 | 83.21 Neigh | 0.01564 | 0.01564 | 0.01564 | 0.0 | 2.69 Comm | 0.019354 | 0.019354 | 0.019354 | 0.0 | 3.33 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.14 Other | | 0.06171 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13204 ave 13204 max 13204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13204 Ave neighs/atom = 113.828 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360007 -392.99515 -392.99515 63.386515 -149.67189 61.896482 277.93496 -392.99515 0 360100 -392.99602 -392.99602 -1.7470085 -2.1062575 0.3846647 -3.5194329 -392.99602 0 360200 -392.99602 -392.99602 -0.2029614 -0.42481353 -0.13400676 -0.0500639 -392.99602 0 360300 -392.99602 -392.99602 -0.12123576 0.33842083 -0.35756444 -0.34456366 -392.99602 0 360400 -392.99602 -392.99602 0.12348739 -0.2382146 0.19601978 0.41265698 -392.99602 0 360500 -392.99602 -392.99602 -0.016943304 0.019650508 -0.017438948 -0.053041471 -392.99602 0 360600 -392.99602 -392.99602 0.00016226046 -0.0011369177 -0.0028869379 0.004510637 -392.99602 0 360700 -392.99602 -392.99602 6.0892648e-05 0.00011014456 0.00011584431 -4.3310935e-05 -392.99602 0 360800 -392.99602 -392.99602 -6.8125975e-08 -2.7897407e-08 2.8090599e-08 -2.0457112e-07 -392.99602 0 360841 -392.99602 -392.99602 7.2068895e-09 1.2332623e-08 1.1092896e-09 8.1787556e-09 -392.99602 0 Loop time of 0.53604 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.99515135 -392.996019058 -392.996019058 Force two-norm initial, final = 0.397088 2.90025e-11 Force max component initial, final = 0.334387 1.48427e-11 Final line search alpha, max atom move = 1 1.48427e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44783 | 0.44783 | 0.44783 | 0.0 | 83.54 Neigh | 0.013302 | 0.013302 | 0.013302 | 0.0 | 2.48 Comm | 0.017648 | 0.017648 | 0.017648 | 0.0 | 3.29 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.14 Other | | 0.05636 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360841 -392.9513 -392.9513 101.92785 -152.63493 75.86347 382.55502 -392.9513 0 360900 -392.95287 -392.95287 -3.5807542 0.71571429 -3.5846154 -7.8733615 -392.95287 0 361000 -392.95294 -392.95294 0.18931353 -0.86329813 0.10961491 1.3216238 -392.95294 0 361100 -392.95294 -392.95294 -1.2524982 0.31196536 -2.0006058 -2.068854 -392.95294 0 361200 -392.95294 -392.95294 -0.0071337891 -0.02919684 0.023389662 -0.01559419 -392.95294 0 361300 -392.95294 -392.95294 0.00010622788 0.0010961686 0.00014085674 -0.00091834175 -392.95294 0 361400 -392.95294 -392.95294 2.4502005e-05 3.0219425e-05 5.8356141e-06 3.7450975e-05 -392.95294 0 361424 -392.95294 -392.95294 2.0704219e-05 2.6572531e-05 1.6839947e-05 1.8700181e-05 -392.95294 0 Loop time of 0.380137 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 = -392.951301006 -392.952941024 -392.952941024 Force two-norm initial, final = 0.518993 4.44698e-08 Force max component initial, final = 0.460296 3.19861e-08 Final line search alpha, max atom move = 1 3.19861e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30153 | 0.30153 | 0.30153 | 0.0 | 79.32 Neigh | 0.027591 | 0.027591 | 0.027591 | 0.0 | 7.26 Comm | 0.013238 | 0.013238 | 0.013238 | 0.0 | 3.48 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.12 Other | | 0.03724 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361424 -392.91643 -392.91643 103.9897 34.117263 -17.44342 295.29524 -392.91643 0 361500 -392.91746 -392.91746 0.20600539 -3.7103755 4.2247389 0.10365277 -392.91746 0 361600 -392.91748 -392.91748 0.19227191 -0.12768048 -0.64257634 1.3470725 -392.91748 0 361700 -392.91748 -392.91748 -0.25823743 -0.35696668 -0.063465419 -0.35428017 -392.91748 0 361800 -392.91748 -392.91748 0.089657843 0.065972333 0.093502349 0.10949885 -392.91748 0 361900 -392.91748 -392.91748 0.065164053 0.050277025 0.12936142 0.015853715 -392.91748 0 362000 -392.91748 -392.91748 -0.018281331 -0.027313682 0.039440537 -0.066970849 -392.91748 0 362100 -392.91748 -392.91748 9.1469715e-05 0.0039422088 0.0022481296 -0.0059159292 -392.91748 0 362200 -392.91748 -392.91748 9.4599972e-06 -9.2773437e-06 -5.3178449e-06 4.297518e-05 -392.91748 0 362300 -392.91748 -392.91748 -1.3858027e-05 -1.1597041e-05 -1.737003e-05 -1.2607012e-05 -392.91748 0 362400 -392.91748 -392.91748 -7.9727198e-08 -5.3460569e-08 -1.2440516e-07 -6.1315867e-08 -392.91748 0 362475 -392.91748 -392.91748 8.3668623e-11 -3.0662404e-11 2.8291667e-10 -1.2483986e-12 -392.91748 0 Loop time of 0.654247 on 1 procs for 1051 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.916427294 -392.917477461 -392.917477461 Force two-norm initial, final = 0.372579 2.6793e-12 Force max component initial, final = 0.355356 7.48852e-13 Final line search alpha, max atom move = 1 7.48852e-13 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55082 | 0.55082 | 0.55082 | 0.0 | 84.19 Neigh | 0.012301 | 0.012301 | 0.012301 | 0.0 | 1.88 Comm | 0.021563 | 0.021563 | 0.021563 | 0.0 | 3.30 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.14 Other | | 0.06848 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13166 ave 13166 max 13166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13166 Ave neighs/atom = 113.5 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362475 -392.86293 -392.86293 156.92732 -107.70951 79.287189 499.20427 -392.86293 0 362500 -392.86544 -392.86544 45.835106 71.290703 -30.64956 96.864176 -392.86544 0 362600 -392.86562 -392.86562 15.085738 13.571012 0.69677915 30.989424 -392.86562 0 362700 -392.86563 -392.86563 0.0037768416 -0.059801942 0.11889791 -0.047765445 -392.86563 0 362800 -392.86563 -392.86563 -0.055349131 -0.17482336 0.13216099 -0.12338502 -392.86563 0 362900 -392.86563 -392.86563 0.029943966 0.034827696 0.032194709 0.022809493 -392.86563 0 363000 -392.86563 -392.86563 0.0062304862 0.016589453 0.0018125304 0.00028947547 -392.86563 0 363100 -392.86563 -392.86563 0.0017439502 0.0042106617 0.00029486013 0.00072632879 -392.86563 0 363125 -392.86563 -392.86563 -7.267472e-05 -3.3873293e-05 -0.00016858887 -1.5561995e-05 -392.86563 0 Loop time of 0.417889 on 1 procs for 650 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 = -392.862926081 -392.86562786 -392.86562786 Force two-norm initial, final = 0.642202 3.53055e-07 Force max component initial, final = 0.60083 2.02944e-07 Final line search alpha, max atom move = 1 2.02944e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33778 | 0.33778 | 0.33778 | 0.0 | 80.83 Neigh | 0.023599 | 0.023599 | 0.023599 | 0.0 | 5.65 Comm | 0.01416 | 0.01416 | 0.01416 | 0.0 | 3.39 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.14 Other | | 0.04166 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363125 -392.81301 -392.81301 159.19814 -103.9577 81.772959 499.77915 -392.81301 0 363200 -392.81562 -392.81562 32.448621 5.0296821 86.610386 5.7057942 -392.81562 0 363300 -392.81568 -392.81568 0.20968809 2.7802302 -5.3383218 3.1871559 -392.81568 0 363400 -392.81568 -392.81568 -0.12487982 0.49953014 -0.16391179 -0.71025781 -392.81568 0 363500 -392.81568 -392.81568 -0.43636754 -0.0017851126 -0.20398488 -1.1033326 -392.81568 0 363600 -392.81568 -392.81568 -0.00014867619 0.00031796279 0.00055488837 -0.0013188797 -392.81568 0 363601 -392.81568 -392.81568 0.00021684529 -0.0016040003 -0.00058364921 0.0028381854 -392.81568 0 Loop time of 0.332202 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.813011503 -392.815677676 -392.815677676 Force two-norm initial, final = 0.642033 4.7456e-06 Force max component initial, final = 0.601667 3.4163e-06 Final line search alpha, max atom move = 1 3.4163e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25881 | 0.25881 | 0.25881 | 0.0 | 77.91 Neigh | 0.028739 | 0.028739 | 0.028739 | 0.0 | 8.65 Comm | 0.011813 | 0.011813 | 0.011813 | 0.0 | 3.56 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.12 Other | | 0.03235 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363601 -392.76782 -392.76782 140.36329 -110.1303 77.245866 453.9743 -392.76782 0 363700 -392.76999 -392.76999 -6.4023047 -7.6747252 -4.6428988 -6.8892901 -392.76999 0 363800 -392.77 -392.77 -0.021536901 0.45451584 -0.11334601 -0.40578053 -392.77 0 363900 -392.77 -392.77 -0.085591907 0.18791311 -0.19142982 -0.25325901 -392.77 0 364000 -392.77 -392.77 -0.079885208 -0.069084938 -0.076694964 -0.093875721 -392.77 0 364100 -392.77 -392.77 0.041624899 0.016561147 -0.0087175379 0.11703109 -392.77 0 364128 -392.77 -392.77 0.022477832 -0.0040698996 0.015209663 0.056293734 -392.77 0 Loop time of 0.37622 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.767822262 -392.770002971 -392.770002971 Force two-norm initial, final = 0.587687 7.15165e-05 Force max component initial, final = 0.546662 6.77786e-05 Final line search alpha, max atom move = 1 6.77786e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29792 | 0.29792 | 0.29792 | 0.0 | 79.19 Neigh | 0.026403 | 0.026403 | 0.026403 | 0.0 | 7.02 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 3.55 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.13 Other | | 0.03794 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364128 -392.7288 -392.7288 126.98362 -74.843732 69.579124 386.21547 -392.7288 0 364200 -392.73039 -392.73039 -5.8724544 -21.799711 10.985319 -6.8029712 -392.73039 0 364300 -392.73041 -392.73041 0.67624022 0.65242787 0.84820092 0.52809187 -392.73041 0 364400 -392.73041 -392.73041 0.37108794 0.32161278 0.43356265 0.3580884 -392.73041 0 364500 -392.73041 -392.73041 -0.14990988 -0.2105836 -0.133896 -0.10525004 -392.73041 0 364600 -392.73041 -392.73041 -0.0061511658 0.054477132 -0.010178539 -0.06275209 -392.73041 0 364700 -392.73041 -392.73041 0.0110244 -0.057514765 0.042660078 0.047927886 -392.73041 0 364800 -392.73041 -392.73041 -0.0077839087 -0.010425625 -0.0083095265 -0.0046165746 -392.73041 0 364900 -392.73041 -392.73041 9.7737e-05 0.00039243083 -2.9040525e-05 -7.0179303e-05 -392.73041 0 364934 -392.73041 -392.73041 1.0877392e-06 -4.1665712e-06 -2.8601103e-06 1.0289899e-05 -392.73041 0 Loop time of 0.529428 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.728803904 -392.730410853 -392.730410853 Force two-norm initial, final = 0.496827 1.3898e-08 Force max component initial, final = 0.465173 1.23926e-08 Final line search alpha, max atom move = 1 1.23926e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43716 | 0.43716 | 0.43716 | 0.0 | 82.57 Neigh | 0.019391 | 0.019391 | 0.019391 | 0.0 | 3.66 Comm | 0.017559 | 0.017559 | 0.017559 | 0.0 | 3.32 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.14 Other | | 0.05446 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364934 -392.69753 -392.69753 115.87889 -27.195279 62.464121 312.36784 -392.69753 0 365000 -392.6986 -392.6986 -4.0615761 7.7060133 -6.0022856 -13.888456 -392.6986 0 365100 -392.69862 -392.69862 0.2666069 0.10976514 0.14448931 0.54556624 -392.69862 0 365200 -392.69862 -392.69862 0.48580089 -0.05773907 0.91657506 0.59856667 -392.69862 0 365300 -392.69862 -392.69862 1.4130852 2.0611245 0.91055055 1.2675805 -392.69862 0 365400 -392.69862 -392.69862 0.12392049 0.066736146 0.19473043 0.11029491 -392.69862 0 365500 -392.69862 -392.69862 0.00017591477 8.4064871e-06 0.00050799715 1.1340667e-05 -392.69862 0 365600 -392.69862 -392.69862 8.3671879e-06 3.0451856e-05 -2.4550921e-05 1.9200628e-05 -392.69862 0 365660 -392.69862 -392.69862 1.2955991e-07 1.9491335e-07 9.3660722e-08 1.0010566e-07 -392.69862 0 Loop time of 0.458046 on 1 procs for 726 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 = -392.697531087 -392.698618634 -392.698618634 Force two-norm initial, final = 0.398428 3.77438e-09 Force max component initial, final = 0.376304 1.02417e-09 Final line search alpha, max atom move = 1 1.02417e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38129 | 0.38129 | 0.38129 | 0.0 | 83.24 Neigh | 0.014728 | 0.014728 | 0.014728 | 0.0 | 3.22 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 3.24 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.14 Other | | 0.04642 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365660 -392.67517 -392.67517 95.811385 3.9350785 53.033675 230.4654 -392.67517 0 365700 -392.67576 -392.67576 14.18439 24.043897 -1.139822 19.649095 -392.67576 0 365800 -392.67579 -392.67579 0.11627454 0.9391282 -0.78139149 0.19108691 -392.67579 0 365900 -392.67579 -392.67579 -0.030188755 -0.38299835 0.42783096 -0.13539888 -392.67579 0 366000 -392.67579 -392.67579 0.35541718 0.55864937 0.067523625 0.44007854 -392.67579 0 366100 -392.67579 -392.67579 -0.09278163 -0.075213579 -0.21700643 0.013875118 -392.67579 0 366200 -392.67579 -392.67579 -0.0030877578 -0.003556762 -0.0020250309 -0.0036814804 -392.67579 0 366216 -392.67579 -392.67579 -0.00045926595 -0.001973224 0.00028111886 0.00031430733 -392.67579 0 Loop time of 0.361538 on 1 procs for 556 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.675172001 -392.675786872 -392.675786872 Force two-norm initial, final = 0.294996 2.49682e-06 Force max component initial, final = 0.27769 2.37796e-06 Final line search alpha, max atom move = 1 2.37796e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30049 | 0.30049 | 0.30049 | 0.0 | 83.11 Neigh | 0.011639 | 0.011639 | 0.011639 | 0.0 | 3.22 Comm | 0.011985 | 0.011985 | 0.011985 | 0.0 | 3.32 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.13 Other | | 0.03686 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13135 ave 13135 max 13135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13135 Ave neighs/atom = 113.233 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366216 -392.66187 -392.66187 59.509353 6.2385374 36.182696 136.10683 -392.66187 0 366300 -392.66209 -392.66209 -3.3517112 -2.5618084 -2.8764075 -4.6169176 -392.66209 0 366400 -392.6621 -392.6621 0.73607886 0.71603349 2.9882407 -1.4960376 -392.6621 0 366500 -392.6621 -392.6621 0.0080027616 -0.008737309 0.016230632 0.016514962 -392.6621 0 366600 -392.6621 -392.6621 1.9083885e-05 -2.5019639e-05 -0.00026056358 0.00034283487 -392.6621 0 366677 -392.6621 -392.6621 1.1534852e-06 6.5108459e-06 4.7879204e-06 -7.8383107e-06 -392.6621 0 Loop time of 0.285212 on 1 procs for 461 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 = -392.661868058 -392.662098041 -392.662098041 Force two-norm initial, final = 0.176043 1.43503e-08 Force max component initial, final = 0.164022 9.44595e-09 Final line search alpha, max atom move = 1 9.44595e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23726 | 0.23726 | 0.23726 | 0.0 | 83.19 Neigh | 0.0094886 | 0.0094886 | 0.0094886 | 0.0 | 3.33 Comm | 0.0093772 | 0.0093772 | 0.0093772 | 0.0 | 3.29 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.13 Other | | 0.02865 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366677 -392.65721 -392.65721 13.45286 -3.1588082 9.0440322 34.473355 -392.65721 0 366700 -392.65723 -392.65723 -1.9269947 -4.7881572 -2.3829201 1.3900932 -392.65723 0 366800 -392.65724 -392.65724 0.061119912 -0.16380446 0.10701967 0.24014453 -392.65724 0 366900 -392.65724 -392.65724 -0.051893274 -0.049625157 -0.044587221 -0.061467444 -392.65724 0 367000 -392.65724 -392.65724 -0.074974968 -0.06499129 -0.12405706 -0.035876551 -392.65724 0 367100 -392.65724 -392.65724 0.0022666699 0.012890476 0.0063613151 -0.012451782 -392.65724 0 367200 -392.65724 -392.65724 -8.0295605e-07 9.3382083e-06 -8.6008544e-06 -3.146222e-06 -392.65724 0 367300 -392.65724 -392.65724 -2.7296869e-09 -9.0763385e-09 1.4509434e-08 -1.3622157e-08 -392.65724 0 367364 -392.65724 -392.65724 9.7971128e-09 1.3384816e-08 1.1430327e-08 4.5761955e-09 -392.65724 0 Loop time of 0.440609 on 1 procs for 687 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 = -392.657211105 -392.657236601 -392.657236601 Force two-norm initial, final = 0.0457728 2.25228e-11 Force max component initial, final = 0.0415478 1.61321e-11 Final line search alpha, max atom move = 1 1.61321e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37598 | 0.37598 | 0.37598 | 0.0 | 85.33 Neigh | 0.0029192 | 0.0029192 | 0.0029192 | 0.0 | 0.66 Comm | 0.014151 | 0.014151 | 0.014151 | 0.0 | 3.21 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.13 Other | | 0.04684 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367364 -392.6611 -392.6611 -25.839543 1.6338684 -19.889062 -59.263436 -392.6611 0 367400 -392.66115 -392.66115 -1.6965843 3.1576004 -3.6096416 -4.6377117 -392.66115 0 367500 -392.66115 -392.66115 -0.69259057 -0.49514844 -0.32857754 -1.2540457 -392.66115 0 367600 -392.66115 -392.66115 -0.0030256485 -0.0024104282 0.040176141 -0.046842658 -392.66115 0 367700 -392.66115 -392.66115 -0.025540354 0.23953914 0.12506231 -0.44122251 -392.66115 0 367800 -392.66115 -392.66115 -0.046231807 -0.060230468 -0.018940499 -0.059524455 -392.66115 0 367900 -392.66115 -392.66115 -0.019405215 0.0011175834 -0.033896312 -0.025436917 -392.66115 0 367941 -392.66115 -392.66115 0.007492297 -0.0094366217 0.030087561 0.0018259516 -392.66115 0 Loop time of 0.350445 on 1 procs for 577 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 = -392.661101729 -392.661150184 -392.661150184 Force two-norm initial, final = 0.0780744 3.89835e-05 Force max component initial, final = 0.0714268 3.62616e-05 Final line search alpha, max atom move = 1 3.62616e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30065 | 0.30065 | 0.30065 | 0.0 | 85.79 Neigh | 0.0024657 | 0.0024657 | 0.0024657 | 0.0 | 0.70 Comm | 0.011035 | 0.011035 | 0.011035 | 0.0 | 3.15 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.13 Other | | 0.03572 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367941 -392.67381 -392.67381 -66.326535 -8.0979149 -43.591729 -147.28996 -392.67381 0 368000 -392.67409 -392.67409 -2.8445456 -0.67725727 -6.5756778 -1.2807017 -392.67409 0 368100 -392.67409 -392.67409 0.15187575 -0.31530781 0.50402948 0.26690559 -392.67409 0 368200 -392.67409 -392.67409 0.18444769 -0.10143338 0.34152878 0.31324767 -392.67409 0 368300 -392.67409 -392.67409 -0.0047260291 -0.027113535 -0.016833581 0.029769029 -392.67409 0 368318 -392.67409 -392.67409 -0.024013195 -0.02308197 -0.028526176 -0.02043144 -392.67409 0 Loop time of 0.246195 on 1 procs for 377 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 = -392.673809675 -392.674093732 -392.674093732 Force two-norm initial, final = 0.191937 6.36297e-05 Force max component initial, final = 0.177512 3.43759e-05 Final line search alpha, max atom move = 1 3.43759e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20054 | 0.20054 | 0.20054 | 0.0 | 81.45 Neigh | 0.01271 | 0.01271 | 0.01271 | 0.0 | 5.16 Comm | 0.0082419 | 0.0082419 | 0.0082419 | 0.0 | 3.35 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.13 Other | | 0.02433 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368318 -392.69582 -392.69582 -93.145133 -1.2167713 -55.795279 -222.42335 -392.69582 0 368400 -392.69647 -392.69647 4.1270865 8.9311297 -9.6929749 13.143105 -392.69647 0 368500 -392.69648 -392.69648 0.42661545 0.11939296 0.31061816 0.84983522 -392.69648 0 368600 -392.69648 -392.69648 -0.41790935 -0.3369242 -0.73961727 -0.17718657 -392.69648 0 368700 -392.69648 -392.69648 0.018796113 0.029184071 0.0066508157 0.020553452 -392.69648 0 368800 -392.69648 -392.69648 0.0077922417 0.0093936632 0.015001876 -0.0010188138 -392.69648 0 368900 -392.69648 -392.69648 0.00025465756 0.00031562361 -0.00054379775 0.00099214681 -392.69648 0 369000 -392.69648 -392.69648 -3.4065539e-05 3.8182608e-05 -4.2929975e-05 -9.7449251e-05 -392.69648 0 369100 -392.69648 -392.69648 2.4775285e-08 2.4715659e-08 3.0828456e-08 1.8781742e-08 -392.69648 0 369119 -392.69648 -392.69648 -1.0468448e-09 1.040324e-09 -1.3147776e-09 -2.8660806e-09 -392.69648 0 Loop time of 0.527767 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.69581673 -392.696480583 -392.696480583 Force two-norm initial, final = 0.286628 1.56605e-11 Force max component initial, final = 0.268031 3.45379e-12 Final line search alpha, max atom move = 1 3.45379e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43815 | 0.43815 | 0.43815 | 0.0 | 83.02 Neigh | 0.017251 | 0.017251 | 0.017251 | 0.0 | 3.27 Comm | 0.017397 | 0.017397 | 0.017397 | 0.0 | 3.30 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.13 Other | | 0.0541 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13158 ave 13158 max 13158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13158 Ave neighs/atom = 113.431 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369119 -392.72695 -392.72695 -103.30749 33.644583 -61.375595 -282.19145 -392.72695 0 369200 -392.72803 -392.72803 -2.0484084 -5.1574437 8.6116183 -9.5993999 -392.72803 0 369300 -392.72804 -392.72804 0.058372277 0.21474757 -0.0080743911 -0.031556348 -392.72804 0 369400 -392.72804 -392.72804 -0.044445679 -0.23863729 -0.12535397 0.23065423 -392.72804 0 369500 -392.72804 -392.72804 0.16272447 0.12842885 0.20095947 0.15878509 -392.72804 0 369600 -392.72804 -392.72804 0.014523945 0.028475283 0.017544565 -0.0024480139 -392.72804 0 369700 -392.72804 -392.72804 5.42894e-06 -5.870917e-05 0.00015273334 -7.7737348e-05 -392.72804 0 369800 -392.72804 -392.72804 9.567833e-08 1.4871988e-06 2.6484535e-07 -1.4650092e-06 -392.72804 0 369875 -392.72804 -392.72804 -5.6945539e-08 5.0286327e-07 3.3497013e-07 -1.00867e-06 -392.72804 0 Loop time of 0.500695 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.726953518 -392.728044139 -392.728044139 Force two-norm initial, final = 0.3636 1.43437e-09 Force max component initial, final = 0.339998 1.21535e-09 Final line search alpha, max atom move = 1 1.21535e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41229 | 0.41229 | 0.41229 | 0.0 | 82.34 Neigh | 0.020337 | 0.020337 | 0.020337 | 0.0 | 4.06 Comm | 0.016564 | 0.016564 | 0.016564 | 0.0 | 3.31 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.13 Other | | 0.05073 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369875 -392.76593 -392.76593 -103.98948 81.064217 -65.8359 -327.19674 -392.76593 0 369900 -392.76724 -392.76724 53.136561 22.944951 59.339833 77.124899 -392.76724 0 370000 -392.76743 -392.76743 -3.2675888 -2.1061478 1.5768642 -9.2734829 -392.76743 0 370100 -392.76743 -392.76743 0.33119107 0.087693605 0.38310089 0.52277871 -392.76743 0 370200 -392.76743 -392.76743 -0.26643644 -0.55054916 -0.647058 0.39829782 -392.76743 0 370300 -392.76743 -392.76743 0.0064341452 -0.028026162 0.031094022 0.016234576 -392.76743 0 370400 -392.76743 -392.76743 1.4384731e-05 2.1530567e-05 1.7866529e-05 3.7570979e-06 -392.76743 0 370500 -392.76743 -392.76743 2.3124955e-08 1.1426825e-06 9.1955869e-07 -1.9928663e-06 -392.76743 0 370600 -392.76743 -392.76743 -6.5488853e-10 3.8370666e-10 4.8742188e-09 -7.2225911e-09 -392.76743 0 370610 -392.76743 -392.76743 -1.8072991e-09 -8.9759514e-10 -2.8372958e-09 -1.6870062e-09 -392.76743 0 Loop time of 0.496828 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.765931173 -392.767429227 -392.767429227 Force two-norm initial, final = 0.429151 1.5031e-11 Force max component initial, final = 0.394146 3.41735e-12 Final line search alpha, max atom move = 1 3.41735e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39831 | 0.39831 | 0.39831 | 0.0 | 80.17 Neigh | 0.031621 | 0.031621 | 0.031621 | 0.0 | 6.36 Comm | 0.016812 | 0.016812 | 0.016812 | 0.0 | 3.38 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.13 Other | | 0.0493 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370610 -392.81075 -392.81075 -106.42122 113.31406 -71.142224 -361.43548 -392.81075 0 370700 -392.8126 -392.8126 -16.604066 -2.3563388 -34.554019 -12.901839 -392.8126 0 370800 -392.81262 -392.81262 -0.74455955 0.050981778 -1.5138057 -0.77085473 -392.81262 0 370900 -392.81262 -392.81262 -0.82849709 -0.16556522 -0.18232723 -2.1375988 -392.81262 0 371000 -392.81262 -392.81262 -0.007120856 -0.059293046 0.038677842 -0.00074736427 -392.81262 0 371100 -392.81262 -392.81262 0.0046538094 0.0054047541 0.0057451359 0.0028115383 -392.81262 0 371200 -392.81262 -392.81262 6.179162e-05 7.1016821e-05 6.9585845e-05 4.4772195e-05 -392.81262 0 371300 -392.81262 -392.81262 2.2011633e-08 -1.1698795e-08 1.7870223e-07 -1.0096854e-07 -392.81262 0 371379 -392.81262 -392.81262 -6.9129071e-09 -5.9852523e-09 -1.4528437e-08 -2.2503243e-10 -392.81262 0 Loop time of 0.509873 on 1 procs for 769 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.810754039 -392.812624282 -392.812624282 Force two-norm initial, final = 0.481214 2.49041e-11 Force max component initial, final = 0.435304 1.74953e-11 Final line search alpha, max atom move = 1 1.74953e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41658 | 0.41658 | 0.41658 | 0.0 | 81.70 Neigh | 0.024709 | 0.024709 | 0.024709 | 0.0 | 4.85 Comm | 0.016892 | 0.016892 | 0.016892 | 0.0 | 3.31 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.14 Other | | 0.05088 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371379 -392.85951 -392.85951 -125.39729 98.74837 -74.359494 -400.58074 -392.85951 0 371400 -392.86147 -392.86147 -29.5543 5.1648347 -69.664629 -24.163104 -392.86147 0 371500 -392.86177 -392.86177 -13.153616 -15.697875 -12.658711 -11.104262 -392.86177 0 371600 -392.86179 -392.86179 0.70508146 1.0345311 -0.55291271 1.633626 -392.86179 0 371700 -392.86179 -392.86179 1.7789151 1.7639849 1.1012698 2.4714907 -392.86179 0 371800 -392.86179 -392.86179 -0.044848902 -0.038123386 -0.052716417 -0.043706905 -392.86179 0 371900 -392.86179 -392.86179 -0.00021008452 -6.3595988e-05 -0.00036034037 -0.00020631721 -392.86179 0 372000 -392.86179 -392.86179 -1.2163235e-06 5.2225948e-06 -8.7647682e-06 -1.0679707e-07 -392.86179 0 372100 -392.86179 -392.86179 2.0052294e-08 2.1799851e-08 1.5415126e-08 2.2941906e-08 -392.86179 0 372165 -392.86179 -392.86179 -1.1147341e-08 -4.660284e-09 -1.3614424e-08 -1.5167315e-08 -392.86179 0 Loop time of 0.517105 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.859510388 -392.861792312 -392.861792312 Force two-norm initial, final = 0.523513 2.67126e-11 Force max component initial, final = 0.482349 1.82658e-11 Final line search alpha, max atom move = 1 1.82658e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41287 | 0.41287 | 0.41287 | 0.0 | 79.84 Neigh | 0.036234 | 0.036234 | 0.036234 | 0.0 | 7.01 Comm | 0.017436 | 0.017436 | 0.017436 | 0.0 | 3.37 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.14 Other | | 0.04973 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372165 -392.91035 -392.91035 -129.74013 99.256026 -72.055858 -416.42056 -392.91035 0 372200 -392.91255 -392.91255 -6.5965841 -17.512023 -11.892107 9.6143777 -392.91255 0 372300 -392.91272 -392.91272 0.48751661 -1.2311856 1.2666414 1.427094 -392.91272 0 372400 -392.91273 -392.91273 -1.2098754 -0.85914013 -1.6954875 -1.0749985 -392.91273 0 372500 -392.91273 -392.91273 0.0041468101 0.25603607 -0.69625989 0.45266425 -392.91273 0 372600 -392.91273 -392.91273 0.26227655 0.25755461 0.2521328 0.27714224 -392.91273 0 372700 -392.91273 -392.91273 0.01162473 -0.040482268 0.052586614 0.022769843 -392.91273 0 372800 -392.91273 -392.91273 0.009346074 0.0070363609 0.012452606 0.0085492548 -392.91273 0 372900 -392.91273 -392.91273 -0.00026431219 -0.00051251168 -0.00030686801 2.6443122e-05 -392.91273 0 373000 -392.91273 -392.91273 4.1301563e-06 4.608909e-07 4.7971862e-06 7.1323918e-06 -392.91273 0 373069 -392.91273 -392.91273 -4.0621152e-08 -2.5057308e-08 -3.4971921e-08 -6.1834227e-08 -392.91273 0 Loop time of 0.596528 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.910352466 -392.912731239 -392.912731239 Force two-norm initial, final = 0.541106 9.19573e-11 Force max component initial, final = 0.501303 7.44502e-11 Final line search alpha, max atom move = 1 7.44502e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49025 | 0.49025 | 0.49025 | 0.0 | 82.18 Neigh | 0.026043 | 0.026043 | 0.026043 | 0.0 | 4.37 Comm | 0.019604 | 0.019604 | 0.019604 | 0.0 | 3.29 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.13 Other | | 0.05967 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373069 -392.95858 -392.95858 -106.89554 122.99875 -63.094434 -380.59094 -392.95858 0 373100 -392.96037 -392.96037 -26.016837 13.309219 -40.212143 -51.147586 -392.96037 0 373200 -392.9605 -392.9605 -15.023243 -0.025084128 -18.748091 -26.296555 -392.9605 0 373300 -392.96051 -392.96051 -0.010424229 -0.58771986 -0.45252033 1.0089675 -392.96051 0 373400 -392.96051 -392.96051 0.46139655 -0.048854562 1.4442288 -0.011184573 -392.96051 0 373500 -392.96051 -392.96051 -0.19532386 -0.20404868 -0.10727645 -0.27464645 -392.96051 0 373600 -392.96051 -392.96051 3.0939191e-05 0.00040815494 -7.4653056e-05 -0.00024068431 -392.96051 0 373700 -392.96051 -392.96051 -0.00017665327 -0.00020797509 -0.0001591241 -0.00016286062 -392.96051 0 373800 -392.96051 -392.96051 3.3051545e-06 2.8184018e-06 3.7742603e-06 3.3228013e-06 -392.96051 0 373894 -392.96051 -392.96051 -1.0324886e-09 -1.4987906e-09 -2.209133e-09 6.1045761e-10 -392.96051 0 Loop time of 0.564767 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.958582256 -392.960514603 -392.960514603 Force two-norm initial, final = 0.503384 5.37931e-12 Force max component initial, final = 0.458061 2.65851e-12 Final line search alpha, max atom move = 1 2.65851e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45661 | 0.45661 | 0.45661 | 0.0 | 80.85 Neigh | 0.031687 | 0.031687 | 0.031687 | 0.0 | 5.61 Comm | 0.019234 | 0.019234 | 0.019234 | 0.0 | 3.41 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.04 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.13 Other | | 0.0563 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 99 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373894 -392.99752 -392.99752 -72.94982 128.50059 -51.664464 -295.68559 -392.99752 0 373900 -392.9983 -392.9983 16.392083 26.945223 -19.579985 41.811011 -392.9983 0 374000 -392.99865 -392.99865 -0.85067222 -1.152845 -1.0700498 -0.32912178 -392.99865 0 374100 -392.99866 -392.99866 0.27042536 1.7910619 -0.59742663 -0.38235921 -392.99866 0 374200 -392.99866 -392.99866 0.02103756 -0.040806477 0.23735404 -0.13343489 -392.99866 0 374300 -392.99866 -392.99866 -0.0012951328 0.00031377394 0.002246765 -0.0064459373 -392.99866 0 374400 -392.99866 -392.99866 -2.1031929e-05 -2.4635691e-05 -1.7408256e-05 -2.1051838e-05 -392.99866 0 374410 -392.99866 -392.99866 9.1273302e-06 2.4722395e-05 -2.8001755e-06 5.4597712e-06 -392.99866 0 Loop time of 0.350964 on 1 procs for 516 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.99751512 -392.998663018 -392.998663018 Force two-norm initial, final = 0.404777 3.21109e-08 Force max component initial, final = 0.355806 2.97377e-08 Final line search alpha, max atom move = 1 2.97377e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28227 | 0.28227 | 0.28227 | 0.0 | 80.43 Neigh | 0.021817 | 0.021817 | 0.021817 | 0.0 | 6.22 Comm | 0.011757 | 0.011757 | 0.011757 | 0.0 | 3.35 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.12 Other | | 0.03457 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374410 -393.02097 -393.02097 -46.245983 83.108573 -45.574396 -176.27212 -393.02097 0 374500 -393.02137 -393.02137 -5.9437456 -7.6191477 4.348628 -14.560717 -393.02137 0 374600 -393.02138 -393.02138 -0.8241572 -1.5930756 -0.84655712 -0.032838892 -393.02138 0 374700 -393.02138 -393.02138 -0.66290809 -1.2150864 -0.69900038 -0.074637468 -393.02138 0 374800 -393.02138 -393.02138 0.0036734672 -0.25333127 0.20288123 0.061470442 -393.02138 0 374900 -393.02138 -393.02138 0.0092591776 0.041810958 -0.0035301422 -0.010503283 -393.02138 0 375000 -393.02138 -393.02138 0.0037041943 0.0045329742 0.0038528102 0.0027267986 -393.02138 0 375100 -393.02138 -393.02138 0.00010141872 0.00030612558 5.1140726e-06 -6.9835038e-06 -393.02138 0 375192 -393.02138 -393.02138 -1.9896684e-09 4.5198331e-08 -4.11226e-08 -1.0044736e-08 -393.02138 0 Loop time of 0.497854 on 1 procs for 782 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 = -393.020969068 -393.021379248 -393.021379248 Force two-norm initial, final = 0.247813 5.50033e-10 Force max component initial, final = 0.212086 1.23998e-10 Final line search alpha, max atom move = 0.5 6.19992e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41113 | 0.41113 | 0.41113 | 0.0 | 82.58 Neigh | 0.019051 | 0.019051 | 0.019051 | 0.0 | 3.83 Comm | 0.016506 | 0.016506 | 0.016506 | 0.0 | 3.32 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.25 Other | | 0.04977 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375192 -393.02488 -393.02488 -5.6966334 34.818331 -31.047547 -20.860684 -393.02488 0 375200 -393.0249 -393.0249 -0.85444177 -1.626949 0.45161994 -1.3879963 -393.0249 0 375300 -393.02491 -393.02491 -0.044355839 -0.070502983 0.22854127 -0.2911058 -393.02491 0 375400 -393.02491 -393.02491 0.2774051 0.4589059 -0.11050621 0.4838156 -393.02491 0 375500 -393.02491 -393.02491 0.046596395 0.1629033 -0.013432228 -0.0096818901 -393.02491 0 375600 -393.02491 -393.02491 0.032087764 0.022213982 0.034910741 0.03913857 -393.02491 0 375700 -393.02491 -393.02491 -0.010345056 0.03531025 -0.085285258 0.018939841 -393.02491 0 375800 -393.02491 -393.02491 0.00095949042 -0.026481855 0.016716615 0.012643711 -393.02491 0 375865 -393.02491 -393.02491 0.00031925683 -0.0082641437 0.0029719516 0.0062499626 -393.02491 0 Loop time of 0.408613 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 = -393.024877827 -393.024911939 -393.024911939 Force two-norm initial, final = 0.0637891 1.4565e-05 Force max component initial, final = 0.0418896 9.94184e-06 Final line search alpha, max atom move = 1 9.94184e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35204 | 0.35204 | 0.35204 | 0.0 | 86.15 Neigh | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.29 Comm | 0.012734 | 0.012734 | 0.012734 | 0.0 | 3.12 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.13 Other | | 0.04201 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375865 -393.00767 -393.00767 48.775186 -2.8289272 -5.985814 155.1403 -393.00767 0 375900 -393.00799 -393.00799 0.93805643 1.6209312 1.7340295 -0.54079142 -393.00799 0 376000 -393.008 -393.008 0.06462714 0.14905404 -1.783191 1.8280184 -393.008 0 376100 -393.008 -393.008 0.58926169 -0.54946451 1.6314543 0.68579531 -393.008 0 376200 -393.008 -393.008 -0.39077486 -0.16524509 -0.62031977 -0.38675971 -393.008 0 376300 -393.00801 -393.00801 -0.65693921 -0.59838689 -0.77072096 -0.60170977 -393.00801 0 376400 -393.00801 -393.00801 -0.066016857 -0.051671356 -0.098754264 -0.04762495 -393.00801 0 376480 -393.00801 -393.00801 0.00035650508 -5.8544464e-05 -0.00024939708 0.0013774568 -393.00801 0 Loop time of 0.393178 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.007671944 -393.008005116 -393.008005116 Force two-norm initial, final = 0.195273 2.73047e-06 Force max component initial, final = 0.186646 1.65708e-06 Final line search alpha, max atom move = 1 1.65708e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32888 | 0.32888 | 0.32888 | 0.0 | 83.65 Neigh | 0.011303 | 0.011303 | 0.011303 | 0.0 | 2.87 Comm | 0.012748 | 0.012748 | 0.012748 | 0.0 | 3.24 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.13 Other | | 0.03961 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376480 -392.97126 -392.97126 90.899627 -56.670067 13.024528 316.34442 -392.97126 0 376500 -392.97233 -392.97233 -52.821328 -3.5372042 -100.38162 -54.545164 -392.97233 0 376600 -392.97246 -392.97246 -1.1432642 -2.692743 0.15447834 -0.89152789 -392.97246 0 376700 -392.97246 -392.97246 0.14970699 -0.85480772 1.3683049 -0.064376179 -392.97246 0 376800 -392.97246 -392.97246 0.45243173 -0.011299386 0.24598137 1.1226132 -392.97246 0 376900 -392.97246 -392.97246 0.31389962 0.83241309 -0.066764758 0.17605054 -392.97246 0 377000 -392.97246 -392.97246 0.064873297 0.0063768015 0.10225229 0.085990796 -392.97246 0 377100 -392.97246 -392.97246 0.058133776 0.028308949 0.11083283 0.035259553 -392.97246 0 377200 -392.97246 -392.97246 -0.0090194132 -0.010261802 -0.0092373639 -0.0075590733 -392.97246 0 377250 -392.97246 -392.97246 0.00049227605 0.0011693007 0.00058976316 -0.00028223575 -392.97246 0 Loop time of 0.541955 on 1 procs for 770 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 = -392.971258069 -392.972463418 -392.972463418 Force two-norm initial, final = 0.40171 1.80316e-06 Force max component initial, final = 0.380613 1.40728e-06 Final line search alpha, max atom move = 1 1.40728e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44343 | 0.44343 | 0.44343 | 0.0 | 81.82 Neigh | 0.023899 | 0.023899 | 0.023899 | 0.0 | 4.41 Comm | 0.018094 | 0.018094 | 0.018094 | 0.0 | 3.34 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.14 Other | | 0.05565 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377250 -392.9202 -392.9202 133.00402 -86.277854 34.128788 451.16114 -392.9202 0 377300 -392.92246 -392.92246 -5.3272338 8.8030724 -11.061209 -13.723565 -392.92246 0 377400 -392.92254 -392.92254 -5.4731477 -4.4163548 -5.6491083 -6.3539801 -392.92254 0 377500 -392.92254 -392.92254 0.0014380638 0.22059909 0.092140987 -0.30842588 -392.92254 0 377600 -392.92254 -392.92254 0.00020406854 -1.9882087e-05 -0.00072989688 0.0013619846 -392.92254 0 377700 -392.92254 -392.92254 -1.7855745e-07 5.3626757e-07 -8.8853494e-09 -1.0630546e-06 -392.92254 0 377800 -392.92254 -392.92254 2.3732391e-09 2.2999747e-08 -3.7280605e-08 2.1400575e-08 -392.92254 0 377833 -392.92254 -392.92254 6.9322102e-09 8.3053906e-09 6.3691099e-09 6.1221299e-09 -392.92254 0 Loop time of 0.40218 on 1 procs for 583 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 = -392.920202607 -392.922537818 -392.922537818 Force two-norm initial, final = 0.57421 1.63587e-11 Force max component initial, final = 0.54289 9.99832e-12 Final line search alpha, max atom move = 1 9.99832e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32659 | 0.32659 | 0.32659 | 0.0 | 81.20 Neigh | 0.020979 | 0.020979 | 0.020979 | 0.0 | 5.22 Comm | 0.013475 | 0.013475 | 0.013475 | 0.0 | 3.35 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.13 Other | | 0.04047 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377833 -392.86142 -392.86142 170.68051 -84.404125 51.669811 544.77586 -392.86142 0 377900 -392.86469 -392.86469 -11.668523 -12.702967 -17.411703 -4.8908977 -392.86469 0 378000 -392.86472 -392.86472 0.18946081 0.020564313 0.28202946 0.26578867 -392.86472 0 378100 -392.86472 -392.86472 0.04617868 0.065071742 -0.16588592 0.23935022 -392.86472 0 378200 -392.86472 -392.86472 0.0020082101 -0.0033833556 0.0036686508 0.0057393351 -392.86472 0 378271 -392.86472 -392.86472 -0.00046095628 -0.00060450831 0.0033775967 -0.0041559572 -392.86472 0 Loop time of 0.296144 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.861421512 -392.864719308 -392.864719308 Force two-norm initial, final = 0.689783 6.50509e-06 Force max component initial, final = 0.655666 5.00101e-06 Final line search alpha, max atom move = 1 5.00101e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23935 | 0.23935 | 0.23935 | 0.0 | 80.82 Neigh | 0.01723 | 0.01723 | 0.01723 | 0.0 | 5.82 Comm | 0.0098965 | 0.0098965 | 0.0098965 | 0.0 | 3.34 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.12 Other | | 0.02923 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378271 -392.80186 -392.80186 190.22128 -74.273045 59.637612 585.29927 -392.80186 0 378300 -392.80526 -392.80526 -6.4829522 -20.488722 16.100717 -15.060852 -392.80526 0 378400 -392.80558 -392.80558 13.367389 15.271114 4.616823 20.21423 -392.80558 0 378500 -392.80558 -392.80558 0.35961697 0.27224532 0.27951331 0.52709227 -392.80558 0 378600 -392.80558 -392.80558 -0.17506466 -0.27118707 -0.1055218 -0.1484851 -392.80558 0 378700 -392.80558 -392.80558 0.0020613218 -0.0068480264 0.01040446 0.0026275314 -392.80558 0 378800 -392.80558 -392.80558 0.0089446506 0.0080171949 0.014831042 0.003985715 -392.80558 0 378900 -392.80558 -392.80558 0.0010047878 0.0024991619 0.0013148272 -0.00079962581 -392.80558 0 379000 -392.80558 -392.80558 0.00024037874 1.0774779e-05 -0.00027368826 0.00098404971 -392.80558 0 379100 -392.80558 -392.80558 -1.8652895e-09 1.4382889e-07 1.5427369e-07 -3.0369845e-07 -392.80558 0 379200 -392.80558 -392.80558 -4.8265276e-08 -2.4791875e-08 -6.6541307e-08 -5.3462645e-08 -392.80558 0 379214 -392.80558 -392.80558 4.6762168e-09 1.5559952e-08 -1.6716751e-09 1.4037376e-10 -392.80558 0 Loop time of 0.611111 on 1 procs for 943 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 = -392.801862816 -392.805583186 -392.805583186 Force two-norm initial, final = 0.73827 2.01872e-11 Force max component initial, final = 0.704623 1.87417e-11 Final line search alpha, max atom move = 1 1.87417e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50756 | 0.50756 | 0.50756 | 0.0 | 83.06 Neigh | 0.020607 | 0.020607 | 0.020607 | 0.0 | 3.37 Comm | 0.019904 | 0.019904 | 0.019904 | 0.0 | 3.26 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.14 Other | | 0.06201 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379214 -392.74648 -392.74648 186.59609 -72.917741 58.24733 574.45867 -392.74648 0 379300 -392.74993 -392.74993 -14.929476 -28.428503 -6.2970482 -10.062876 -392.74993 0 379400 -392.74999 -392.74999 0.20952124 0.10364397 0.31570259 0.20921716 -392.74999 0 379500 -392.74999 -392.74999 -0.047435019 0.30532353 0.077426849 -0.52505544 -392.74999 0 379600 -392.74999 -392.74999 0.29248407 0.34232457 0.24875745 0.2863702 -392.74999 0 379700 -392.74999 -392.74999 -0.0055149833 -0.0018401549 -0.0054118097 -0.0092929853 -392.74999 0 379785 -392.74999 -392.74999 0.00010887159 4.6717084e-05 0.0001574056 0.0001224921 -392.74999 0 Loop time of 0.381824 on 1 procs for 571 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 = -392.746476081 -392.749990199 -392.749990199 Force two-norm initial, final = 0.723983 2.47617e-07 Force max component initial, final = 0.691783 1.89603e-07 Final line search alpha, max atom move = 1 1.89603e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3034 | 0.3034 | 0.3034 | 0.0 | 79.46 Neigh | 0.027095 | 0.027095 | 0.027095 | 0.0 | 7.10 Comm | 0.013127 | 0.013127 | 0.013127 | 0.0 | 3.44 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.13 Other | | 0.03763 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379785 -392.69722 -392.69722 149.62699 -108.71766 48.721498 508.87714 -392.69722 0 379800 -392.69952 -392.69952 82.432766 234.8289 75.62019 -63.150793 -392.69952 0 379900 -392.69993 -392.69993 0.59483956 0.62240388 0.77077977 0.39133503 -392.69993 0 380000 -392.69993 -392.69993 -0.97762007 -1.0944498 -0.13176471 -1.7066457 -392.69993 0 380100 -392.69993 -392.69993 0.024210261 -0.31930566 -0.32885816 0.72079461 -392.69993 0 380200 -392.69993 -392.69993 0.090096767 0.1883696 0.45168514 -0.36976444 -392.69993 0 380300 -392.69993 -392.69993 -0.0028962776 -0.0050504723 -0.0038737056 0.00023534507 -392.69993 0 380400 -392.69993 -392.69993 0.0058019535 0.005394298 0.0048591421 0.0071524204 -392.69993 0 380500 -392.69993 -392.69993 -0.00051378525 -0.00015261835 -0.00088066032 -0.00050807707 -392.69993 0 380586 -392.69993 -392.69993 1.9427323e-07 1.757294e-07 1.9611774e-07 2.1097254e-07 -392.69993 0 Loop time of 0.497403 on 1 procs for 801 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 = -392.697218561 -392.699929887 -392.699929887 Force two-norm initial, final = 0.649462 4.30049e-10 Force max component initial, final = 0.612995 2.54103e-10 Final line search alpha, max atom move = 1 2.54103e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41453 | 0.41453 | 0.41453 | 0.0 | 83.34 Neigh | 0.016327 | 0.016327 | 0.016327 | 0.0 | 3.28 Comm | 0.016085 | 0.016085 | 0.016085 | 0.0 | 3.23 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.13 Other | | 0.04963 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380586 -392.65407 -392.65407 120.58162 -100.86777 37.297559 425.31508 -392.65407 0 380600 -392.65568 -392.65568 -34.526173 45.444744 -25.0652 -123.95806 -392.65568 0 380700 -392.65597 -392.65597 2.123548 21.649375 -4.7979986 -10.480733 -392.65597 0 380800 -392.65598 -392.65598 -0.67189611 -0.77280264 -0.66642725 -0.57645845 -392.65598 0 380900 -392.65598 -392.65598 0.0017658355 -0.0088148577 0.0045395058 0.0095728583 -392.65598 0 381000 -392.65598 -392.65598 -4.5397367e-05 3.7237194e-05 -0.00014443979 -2.8989509e-05 -392.65598 0 381048 -392.65598 -392.65598 9.6052966e-06 1.3657994e-05 1.7615736e-06 1.3396323e-05 -392.65598 0 Loop time of 0.322697 on 1 procs for 462 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 = -392.654069873 -392.655981205 -392.655981205 Force two-norm initial, final = 0.545711 7.06476e-08 Force max component initial, final = 0.512464 1.64624e-08 Final line search alpha, max atom move = 1 1.64624e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24978 | 0.24978 | 0.24978 | 0.0 | 77.40 Neigh | 0.029928 | 0.029928 | 0.029928 | 0.0 | 9.27 Comm | 0.011392 | 0.011392 | 0.011392 | 0.0 | 3.53 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.12 Other | | 0.03113 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 87 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381048 -392.61849 -392.61849 110.28944 -48.7568 30.426626 349.19849 -392.61849 0 381100 -392.61978 -392.61978 3.9154022 8.2845116 2.9341261 0.52756896 -392.61978 0 381200 -392.61981 -392.61981 0.060032576 1.529001 -0.46112849 -0.88777479 -392.61981 0 381300 -392.61981 -392.61981 -0.011714493 -0.080807139 0.032235204 0.013428455 -392.61981 0 381389 -392.61981 -392.61981 0.00046423298 0.017211742 0.014414987 -0.03023403 -392.61981 0 Loop time of 0.242758 on 1 procs for 341 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 = -392.618492166 -392.619811861 -392.619811861 Force two-norm initial, final = 0.441332 4.56269e-05 Force max component initial, final = 0.420835 3.64343e-05 Final line search alpha, max atom move = 1 3.64343e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18953 | 0.18953 | 0.18953 | 0.0 | 78.07 Neigh | 0.020519 | 0.020519 | 0.020519 | 0.0 | 8.45 Comm | 0.0085402 | 0.0085402 | 0.0085402 | 0.0 | 3.52 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.14 Other | | 0.02378 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12671 ave 12671 max 12671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12671 Ave neighs/atom = 109.233 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381389 -392.5921 -392.5921 95.159325 -7.9511385 24.867146 268.56197 -392.5921 0 381400 -392.59277 -392.59277 -42.542325 -78.543163 -22.460841 -26.622972 -392.59277 0 381500 -392.5929 -392.5929 -1.8519538 -4.3511751 -0.072825965 -1.1318603 -392.5929 0 381600 -392.5929 -392.5929 -0.67084259 -0.84269519 -1.5286946 0.35886202 -392.5929 0 381700 -392.5929 -392.5929 -0.0039970382 0.011830731 0.0016243373 -0.025446183 -392.5929 0 381800 -392.5929 -392.5929 1.0435551e-08 -3.7713289e-09 2.7943281e-08 7.1347017e-09 -392.5929 0 381858 -392.5929 -392.5929 2.5046715e-09 1.6593829e-09 2.1225913e-09 3.7320402e-09 -392.5929 0 Loop time of 0.317595 on 1 procs for 469 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.592097245 -392.59289785 -392.59289785 Force two-norm initial, final = 0.336997 1.732e-11 Force max component initial, final = 0.323716 4.49839e-12 Final line search alpha, max atom move = 1 4.49839e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25869 | 0.25869 | 0.25869 | 0.0 | 81.45 Neigh | 0.01547 | 0.01547 | 0.01547 | 0.0 | 4.87 Comm | 0.010792 | 0.010792 | 0.010792 | 0.0 | 3.40 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.13 Other | | 0.03213 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381858 -392.57521 -392.57521 66.308057 4.818555 13.873954 180.23166 -392.57521 0 381900 -392.57556 -392.57556 -1.2810743 -0.58762396 -2.2688881 -0.98671102 -392.57556 0 382000 -392.57558 -392.57558 -0.016796801 -0.12720241 0.042658257 0.034153747 -392.57558 0 382100 -392.57558 -392.57558 -0.0049991974 -0.026241791 0.0049048786 0.0063393203 -392.57558 0 382200 -392.57558 -392.57558 0.017545591 0.0041791359 0.0096587329 0.038798904 -392.57558 0 382300 -392.57558 -392.57558 -6.1247761e-06 0.00012143076 -0.0003633865 0.00022358141 -392.57558 0 382400 -392.57558 -392.57558 3.8454764e-08 -3.3960026e-07 5.0768748e-07 -5.2722923e-08 -392.57558 0 382472 -392.57558 -392.57558 1.3659481e-09 -1.1853757e-08 -1.8477285e-08 3.4428886e-08 -392.57558 0 Loop time of 0.393095 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.575213145 -392.575578193 -392.575578193 Force two-norm initial, final = 0.225845 5.01755e-11 Force max component initial, final = 0.21728 4.15056e-11 Final line search alpha, max atom move = 1 4.15056e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33017 | 0.33017 | 0.33017 | 0.0 | 83.99 Neigh | 0.0093572 | 0.0093572 | 0.0093572 | 0.0 | 2.38 Comm | 0.012707 | 0.012707 | 0.012707 | 0.0 | 3.23 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.13 Other | | 0.04024 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382472 -392.56708 -392.56708 28.786796 -3.8299782 0.98822006 89.202146 -392.56708 0 382500 -392.56716 -392.56716 -10.11535 3.7105358 -21.187317 -12.869268 -392.56716 0 382600 -392.56717 -392.56717 -1.0350895 -1.5613241 -2.0945012 0.5505567 -392.56717 0 382700 -392.56717 -392.56717 -0.5256493 -0.1919095 -1.0248586 -0.36017977 -392.56717 0 382800 -392.56717 -392.56717 -0.38448763 -0.10342369 -0.35357527 -0.69646392 -392.56717 0 382900 -392.56717 -392.56717 -0.20860157 -0.23347448 -0.3722606 -0.020069619 -392.56717 0 383000 -392.56717 -392.56717 -0.17964625 -0.048824914 -0.25691099 -0.23320286 -392.56717 0 383100 -392.56717 -392.56717 -0.042244664 -0.096937693 0.024334211 -0.05413051 -392.56717 0 383200 -392.56717 -392.56717 -0.0020482829 -0.019276458 -0.019631302 0.032762911 -392.56717 0 383300 -392.56717 -392.56717 -3.7134096e-07 4.4231958e-06 -4.2766741e-06 -1.2605445e-06 -392.56717 0 383346 -392.56717 -392.56717 -2.848773e-07 -3.7064183e-07 1.2021986e-06 -1.6861887e-06 -392.56717 0 Loop time of 0.551369 on 1 procs for 874 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.567078133 -392.5671665 -392.5671665 Force two-norm initial, final = 0.111294 2.83899e-09 Force max component initial, final = 0.10755 2.03299e-09 Final line search alpha, max atom move = 1 2.03299e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46922 | 0.46922 | 0.46922 | 0.0 | 85.10 Neigh | 0.0056925 | 0.0056925 | 0.0056925 | 0.0 | 1.03 Comm | 0.017618 | 0.017618 | 0.017618 | 0.0 | 3.20 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.15 Other | | 0.05786 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383346 -392.56697 -392.56697 1.4308762 1.6873459 -3.3374461 5.9427288 -392.56697 0 383400 -392.56697 -392.56697 -0.40516682 0.98930042 -1.1276765 -1.0771243 -392.56697 0 383500 -392.56697 -392.56697 0.10424871 0.28341146 -0.030913571 0.060248232 -392.56697 0 383600 -392.56697 -392.56697 0.012495653 -0.13087692 0.066683278 0.1016806 -392.56697 0 383700 -392.56697 -392.56697 -0.018026082 -0.017478884 -0.017656201 -0.018943159 -392.56697 0 383800 -392.56697 -392.56697 -0.00050526557 -0.0027187858 0.0014019203 -0.00019893116 -392.56697 0 383900 -392.56697 -392.56697 -8.9861632e-08 1.822228e-06 -3.2218483e-06 1.1300354e-06 -392.56697 0 384000 -392.56697 -392.56697 -1.076002e-08 -2.93584e-08 1.1345215e-08 -1.4266876e-08 -392.56697 0 384012 -392.56697 -392.56697 4.2923396e-09 -3.7610471e-08 3.1554205e-08 1.8933285e-08 -392.56697 0 Loop time of 0.406168 on 1 procs for 666 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 = -392.566968589 -392.56697429 -392.56697429 Force two-norm initial, final = 0.0113323 6.50319e-11 Force max component initial, final = 0.00716545 4.53489e-11 Final line search alpha, max atom move = 1 4.53489e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34909 | 0.34909 | 0.34909 | 0.0 | 85.95 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.18 Comm | 0.012989 | 0.012989 | 0.012989 | 0.0 | 3.20 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.14 Other | | 0.04266 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384012 -392.57507 -392.57507 -27.67295 3.8972599 -7.8127417 -79.103368 -392.57507 0 384100 -392.57517 -392.57517 -1.096302 0.38245149 -4.5582953 0.8869379 -392.57517 0 384200 -392.57517 -392.57517 -0.71177797 -1.4193458 -0.6091031 -0.10688496 -392.57517 0 384300 -392.57517 -392.57517 0.13193837 1.0524574 -0.13467042 -0.52197192 -392.57517 0 384400 -392.57517 -392.57517 -0.0051902736 -0.052996299 -0.019554966 0.056980444 -392.57517 0 384500 -392.57517 -392.57517 -0.0027139429 0.0017414148 0.0061484475 -0.016031691 -392.57517 0 384600 -392.57517 -392.57517 -0.00011977746 -0.00079825308 0.00056168163 -0.00012276094 -392.57517 0 384700 -392.57517 -392.57517 -3.0248856e-05 -4.7110343e-05 -3.7374158e-05 -6.2620667e-06 -392.57517 0 384800 -392.57517 -392.57517 -9.9134063e-10 1.9052482e-09 2.2837546e-09 -7.1630247e-09 -392.57517 0 384870 -392.57517 -392.57517 -5.4967077e-09 -6.9913035e-09 -6.6863491e-09 -2.8124707e-09 -392.57517 0 Loop time of 0.533228 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.575073677 -392.575173549 -392.575173549 Force two-norm initial, final = 0.100821 1.42436e-11 Force max component initial, final = 0.0953791 8.42928e-12 Final line search alpha, max atom move = 1 8.42928e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45277 | 0.45277 | 0.45277 | 0.0 | 84.91 Neigh | 0.007093 | 0.007093 | 0.007093 | 0.0 | 1.33 Comm | 0.017033 | 0.017033 | 0.017033 | 0.0 | 3.19 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.14 Other | | 0.05545 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384870 -392.59232 -392.59232 -64.386685 -2.566542 -19.982023 -170.61149 -392.59232 0 384900 -392.5927 -392.5927 -2.3819685 -5.3880563 7.8195943 -9.5774435 -392.5927 0 385000 -392.59272 -392.59272 1.0816403 -0.32544925 1.9146905 1.6556798 -392.59272 0 385100 -392.59272 -392.59272 -0.24828936 -0.9408112 -0.037636848 0.23357997 -392.59272 0 385200 -392.59272 -392.59272 -0.071650417 0.025394495 0.13702066 -0.37736641 -392.59272 0 385300 -392.59272 -392.59272 -0.0007569123 4.630909e-05 0.0007739195 -0.0030909655 -392.59272 0 385400 -392.59272 -392.59272 -1.6288793e-06 -2.761781e-06 1.0412141e-05 -1.2536998e-05 -392.59272 0 385500 -392.59272 -392.59272 -8.3787172e-09 8.4607067e-08 7.1540517e-08 -1.8128374e-07 -392.59272 0 385576 -392.59272 -392.59272 3.2824929e-09 2.8975308e-09 2.8176468e-09 4.1323011e-09 -392.59272 0 Loop time of 0.47286 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.592316563 -392.592724652 -392.592724652 Force two-norm initial, final = 0.215724 7.78452e-12 Force max component initial, final = 0.205704 4.9823e-12 Final line search alpha, max atom move = 1 4.9823e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39117 | 0.39117 | 0.39117 | 0.0 | 82.73 Neigh | 0.014862 | 0.014862 | 0.014862 | 0.0 | 3.14 Comm | 0.015585 | 0.015585 | 0.015585 | 0.0 | 3.30 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.14 Other | | 0.05045 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385576 -392.6195 -392.6195 -88.716049 14.438451 -27.873072 -252.71352 -392.6195 0 385600 -392.62028 -392.62028 -12.821348 -13.231066 -6.390138 -18.842841 -392.62028 0 385700 -392.62037 -392.62037 -0.35899389 1.3701162 -3.2123426 0.76524474 -392.62037 0 385800 -392.62037 -392.62037 -0.11899774 0.32190529 -1.0801955 0.40129701 -392.62037 0 385900 -392.62037 -392.62037 0.27951483 -0.24560278 0.52612866 0.55801862 -392.62037 0 386000 -392.62037 -392.62037 -0.0066613364 -0.087709596 0.091155936 -0.023430349 -392.62037 0 386100 -392.62037 -392.62037 0.0047470511 0.0043802086 0.0095782508 0.00028269393 -392.62037 0 386200 -392.62037 -392.62037 -3.3820176e-06 -5.7364624e-06 3.7983126e-06 -8.2079031e-06 -392.62037 0 386297 -392.62037 -392.62037 -8.4337253e-09 2.8977891e-07 -3.2849433e-07 1.3414243e-08 -392.62037 0 Loop time of 0.45977 on 1 procs for 721 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.619496556 -392.620368018 -392.620368018 Force two-norm initial, final = 0.318938 5.95801e-10 Force max component initial, final = 0.304656 3.95943e-10 Final line search alpha, max atom move = 1 3.95943e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38152 | 0.38152 | 0.38152 | 0.0 | 82.98 Neigh | 0.014828 | 0.014828 | 0.014828 | 0.0 | 3.23 Comm | 0.01537 | 0.01537 | 0.01537 | 0.0 | 3.34 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.14 Other | | 0.04728 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13158 ave 13158 max 13158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13158 Ave neighs/atom = 113.431 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386297 -392.65627 -392.65627 -96.362848 57.867122 -31.169411 -315.78625 -392.65627 0 386300 -392.65642 -392.65642 93.458055 -102.62693 87.313075 295.68802 -392.65642 0 386400 -392.65762 -392.65762 25.90504 35.52154 9.7979768 32.395605 -392.65762 0 386500 -392.65763 -392.65763 0.97743777 1.003765 -0.91119926 2.8397476 -392.65763 0 386600 -392.65763 -392.65763 0.73347491 2.0962482 0.048762624 0.055413844 -392.65763 0 386700 -392.65763 -392.65763 0.091649965 -0.027325048 0.13887331 0.16340163 -392.65763 0 386800 -392.65763 -392.65763 0.010744467 0.056157287 0.0088182034 -0.032742089 -392.65763 0 386839 -392.65763 -392.65763 0.0047082168 -0.0095242453 0.02764161 -0.0039927142 -392.65763 0 Loop time of 0.376936 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.656269685 -392.657630707 -392.657630707 Force two-norm initial, final = 0.403375 3.99857e-05 Force max component initial, final = 0.380624 3.33112e-05 Final line search alpha, max atom move = 1 3.33112e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29363 | 0.29363 | 0.29363 | 0.0 | 77.90 Neigh | 0.031549 | 0.031549 | 0.031549 | 0.0 | 8.37 Comm | 0.013566 | 0.013566 | 0.013566 | 0.0 | 3.60 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.13 Other | | 0.03759 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386839 -392.70094 -392.70094 -97.512472 107.95043 -36.28272 -364.20513 -392.70094 0 386900 -392.70274 -392.70274 1.1741827 0.119452 4.3843688 -0.98127274 -392.70274 0 387000 -392.70277 -392.70277 -2.5111092 -5.8409674 -0.48493229 -1.2074279 -392.70277 0 387100 -392.70277 -392.70277 -0.29334536 -0.366795 -0.29114021 -0.22210086 -392.70277 0 387200 -392.70277 -392.70277 0.098365938 -0.76552274 0.019688654 1.0409319 -392.70277 0 387300 -392.70277 -392.70277 -0.0062283314 -0.022338249 -0.014075674 0.017728929 -392.70277 0 387400 -392.70277 -392.70277 -0.0013614783 -0.019310895 0.01894545 -0.0037189903 -392.70277 0 387500 -392.70277 -392.70277 -0.0018649829 0.0077054363 -0.010156148 -0.0031442371 -392.70277 0 387600 -392.70277 -392.70277 -6.2775411e-06 -4.3970583e-06 8.8905404e-05 -0.00010334097 -392.70277 0 387609 -392.70277 -392.70277 0.00092067416 0.00092445274 0.00084433143 0.00099323829 -392.70277 0 Loop time of 0.48082 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.700938927 -392.702773849 -392.702773849 Force two-norm initial, final = 0.476421 1.93477e-06 Force max component initial, final = 0.438897 1.19708e-06 Final line search alpha, max atom move = 1 1.19708e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3934 | 0.3934 | 0.3934 | 0.0 | 81.82 Neigh | 0.022067 | 0.022067 | 0.022067 | 0.0 | 4.59 Comm | 0.016321 | 0.016321 | 0.016321 | 0.0 | 3.39 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.14 Other | | 0.04824 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13173 ave 13173 max 13173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13173 Ave neighs/atom = 113.56 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387609 -392.75154 -392.75154 -118.7302 106.91628 -46.164524 -416.94236 -392.75154 0 387700 -392.75394 -392.75394 -6.8393397 -0.93709858 -10.015853 -9.5650674 -392.75394 0 387800 -392.75395 -392.75395 -3.5020469 -3.8112189 -2.1720171 -4.5229048 -392.75395 0 387900 -392.75396 -392.75396 -3.0421986 -5.720851 -2.6769588 -0.72878603 -392.75396 0 388000 -392.75397 -392.75397 0.47788975 2.0101253 2.8459224 -3.4223785 -392.75397 0 388100 -392.75397 -392.75397 0.016058968 -0.15739684 0.063203065 0.14237067 -392.75397 0 388164 -392.75397 -392.75397 0.061419107 0.099516043 0.010948391 0.073792887 -392.75397 0 Loop time of 0.360442 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.751540344 -392.753974091 -392.753974091 Force two-norm initial, final = 0.540734 0.00015042 Force max component initial, final = 0.502346 0.000119848 Final line search alpha, max atom move = 1 0.000119848 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28677 | 0.28677 | 0.28677 | 0.0 | 79.56 Neigh | 0.025178 | 0.025178 | 0.025178 | 0.0 | 6.99 Comm | 0.012645 | 0.012645 | 0.012645 | 0.0 | 3.51 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.12 Other | | 0.03532 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388164 -392.8075 -392.8075 -155.34647 65.535591 -54.314114 -477.26089 -392.8075 0 388200 -392.81038 -392.81038 -39.004108 17.871041 -61.152129 -73.731235 -392.81038 0 388300 -392.81062 -392.81062 -0.20444561 1.7330156 -1.311712 -1.0346404 -392.81062 0 388400 -392.81062 -392.81062 0.82273102 1.2053503 0.97125196 0.29159079 -392.81062 0 388500 -392.81062 -392.81062 0.12472558 0.070213185 0.17361105 0.13035252 -392.81062 0 388600 -392.81062 -392.81062 1.3304813e-06 -1.2089467e-06 4.5584266e-06 6.4196398e-07 -392.81062 0 388700 -392.81062 -392.81062 4.4800139e-08 6.4299888e-08 5.8312966e-08 1.1787563e-08 -392.81062 0 388701 -392.81062 -392.81062 -5.0424973e-08 8.4227744e-09 -4.384595e-09 -1.553131e-07 -392.81062 0 Loop time of 0.382781 on 1 procs for 537 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.807499257 -392.810624872 -392.810624872 Force two-norm initial, final = 0.605559 1.92995e-10 Force max component initial, final = 0.574879 1.87106e-10 Final line search alpha, max atom move = 1 1.87106e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30284 | 0.30284 | 0.30284 | 0.0 | 79.12 Neigh | 0.02673 | 0.02673 | 0.02673 | 0.0 | 6.98 Comm | 0.013507 | 0.013507 | 0.013507 | 0.0 | 3.53 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.13 Other | | 0.03907 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388701 -392.86728 -392.86728 -166.01272 62.179092 -55.351274 -504.86596 -392.86728 0 388800 -392.87063 -392.87063 2.6916761 2.6066079 2.9095772 2.5588433 -392.87063 0 388900 -392.87066 -392.87066 0.13744748 0.34512524 0.25208835 -0.18487115 -392.87066 0 389000 -392.87066 -392.87066 0.072450574 0.28603569 -0.21143118 0.14274721 -392.87066 0 389100 -392.87066 -392.87066 0.0086891448 0.0068441756 0.0070825337 0.012140725 -392.87066 0 389200 -392.87066 -392.87066 0.00032447714 -0.00011843073 0.00025217231 0.00083968985 -392.87066 0 389300 -392.87066 -392.87066 0.0012178423 0.0014025886 0.001465441 0.00078549729 -392.87066 0 389400 -392.87066 -392.87066 6.2774885e-05 4.5850859e-05 5.1054959e-05 9.1418838e-05 -392.87066 0 389482 -392.87066 -392.87066 -1.5560877e-09 -1.3910469e-09 -2.5928604e-09 -6.8435589e-10 -392.87066 0 Loop time of 0.524784 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.867284156 -392.870656877 -392.870656877 Force two-norm initial, final = 0.638103 7.57386e-12 Force max component initial, final = 0.607949 3.12146e-12 Final line search alpha, max atom move = 1 3.12146e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42484 | 0.42484 | 0.42484 | 0.0 | 80.96 Neigh | 0.027042 | 0.027042 | 0.027042 | 0.0 | 5.15 Comm | 0.017824 | 0.017824 | 0.017824 | 0.0 | 3.40 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.14 Other | | 0.05423 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389482 -392.92624 -392.92624 -152.37077 71.983939 -47.510688 -481.58555 -392.92624 0 389500 -392.92881 -392.92881 132.60703 110.42074 171.20608 116.19428 -392.92881 0 389600 -392.92921 -392.92921 -24.450345 -43.01076 3.5683439 -33.90862 -392.92921 0 389700 -392.92922 -392.92922 -2.9362689 -1.763345 -4.0076283 -3.0378335 -392.92922 0 389800 -392.92922 -392.92922 0.042238334 0.080622869 0.033039107 0.013053025 -392.92922 0 389900 -392.92922 -392.92922 -0.0085407335 -0.025979252 0.00059316731 -0.00023611589 -392.92922 0 390000 -392.92922 -392.92922 0.00046847458 0.0012523003 0.00050148436 -0.00034836097 -392.92922 0 390100 -392.92922 -392.92922 2.0979972e-07 4.8184379e-06 -5.8689463e-06 1.6799076e-06 -392.92922 0 390157 -392.92922 -392.92922 -7.2161946e-08 -7.5204466e-08 -1.1150308e-07 -2.9778296e-08 -392.92922 0 Loop time of 0.444201 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.926235778 -392.92921771 -392.92921771 Force two-norm initial, final = 0.609534 2.17181e-10 Force max component initial, final = 0.57974 1.342e-10 Final line search alpha, max atom move = 1 1.342e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35651 | 0.35651 | 0.35651 | 0.0 | 80.26 Neigh | 0.026181 | 0.026181 | 0.026181 | 0.0 | 5.89 Comm | 0.015412 | 0.015412 | 0.015412 | 0.0 | 3.47 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.13 Other | | 0.04536 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390157 -392.97755 -392.97755 -117.43688 78.1829 -28.865866 -401.62768 -392.97755 0 390200 -392.9795 -392.9795 0.011838886 -4.1862403 -2.6184823 6.8402393 -392.9795 0 390300 -392.97958 -392.97958 -0.35713574 -1.0141705 0.098916751 -0.15615344 -392.97958 0 390400 -392.97958 -392.97958 0.35059649 0.68247551 0.27326968 0.096044265 -392.97958 0 390500 -392.97958 -392.97958 0.57688111 0.85546066 0.94571969 -0.070537008 -392.97958 0 390600 -392.97958 -392.97958 -0.0070295599 -0.0071651572 0.021003537 -0.034927059 -392.97958 0 390700 -392.97958 -392.97958 -0.0024687183 -0.0034156029 -0.0044819838 0.0004914319 -392.97958 0 390707 -392.97958 -392.97958 0.006001643 0.0068793885 -0.0027087144 0.013834255 -392.97958 0 Loop time of 0.349934 on 1 procs for 550 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.977545711 -392.979584305 -392.979584305 Force two-norm initial, final = 0.510885 1.95542e-05 Force max component initial, final = 0.483361 1.66527e-05 Final line search alpha, max atom move = 1 1.66527e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28549 | 0.28549 | 0.28549 | 0.0 | 81.58 Neigh | 0.0157 | 0.0157 | 0.0157 | 0.0 | 4.49 Comm | 0.011959 | 0.011959 | 0.011959 | 0.0 | 3.42 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.14 Other | | 0.03618 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390707 -393.01425 -393.01425 -79.938122 48.465283 -9.249532 -279.03012 -393.01425 0 390800 -393.01522 -393.01522 0.73361019 3.2047796 -0.99201231 -0.011936696 -393.01522 0 390900 -393.01523 -393.01523 2.4114811 2.575893 3.9400674 0.71848291 -393.01523 0 391000 -393.01523 -393.01523 0.87867009 0.52642224 0.83593735 1.2736507 -393.01523 0 391100 -393.01523 -393.01523 0.13632114 -0.025139909 0.23835956 0.19574377 -393.01523 0 391200 -393.01523 -393.01523 -0.089983207 -0.048388141 -0.060663718 -0.16089776 -393.01523 0 391300 -393.01523 -393.01523 0.0087870132 0.047755337 0.05845763 -0.079851927 -393.01523 0 391400 -393.01523 -393.01523 -0.0094259496 -0.0056819674 -0.061235972 0.038640091 -393.01523 0 391500 -393.01523 -393.01523 -0.0034979695 -0.0051344759 -0.00069564406 -0.0046637886 -393.01523 0 391600 -393.01523 -393.01523 -2.4061289e-05 -0.00026420327 -1.8377945e-05 0.00021039735 -393.01523 0 391612 -393.01523 -393.01523 -4.3527415e-06 -9.0385268e-06 -1.2397274e-05 8.3775763e-06 -393.01523 0 Loop time of 0.578866 on 1 procs for 905 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.014251752 -393.015233539 -393.015233539 Force two-norm initial, final = 0.353432 4.17023e-08 Force max component initial, final = 0.335752 1.49159e-08 Final line search alpha, max atom move = 1 1.49159e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48335 | 0.48335 | 0.48335 | 0.0 | 83.50 Neigh | 0.013266 | 0.013266 | 0.013266 | 0.0 | 2.29 Comm | 0.019197 | 0.019197 | 0.019197 | 0.0 | 3.32 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.14 Other | | 0.06208 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391612 -393.0317 -393.0317 -37.541157 -1.8314286 10.629945 -121.42199 -393.0317 0 391700 -393.03191 -393.03191 0.07562204 1.3401511 0.14994888 -1.2632339 -393.03191 0 391800 -393.03191 -393.03191 1.2536256 1.0197425 2.352493 0.38864138 -393.03191 0 391900 -393.03192 -393.03192 0.086025952 0.23189266 -0.11067475 0.13685994 -393.03192 0 392000 -393.03192 -393.03192 -0.074402888 -0.19569491 0.16065702 -0.18817077 -393.03192 0 392100 -393.03192 -393.03192 -0.038303378 -0.28860588 0.058717975 0.11497777 -393.03192 0 392200 -393.03192 -393.03192 0.00073301433 0.17276117 -0.15951226 -0.011049866 -393.03192 0 392300 -393.03192 -393.03192 -0.0078486209 -0.037758207 0.011131832 0.0030805127 -393.03192 0 392400 -393.03192 -393.03192 1.4688965e-05 7.8666016e-05 -0.00012338688 8.8787755e-05 -393.03192 0 392500 -393.03192 -393.03192 -1.369612e-06 -2.4972031e-06 -9.373988e-07 -6.7423425e-07 -393.03192 0 392600 -393.03192 -393.03192 1.1759478e-07 -4.7236317e-07 8.4367221e-07 -1.852471e-08 -393.03192 0 392641 -393.03192 -393.03192 -1.116988e-08 1.0608194e-08 -1.5002662e-08 -2.9115171e-08 -393.03192 0 Loop time of 0.603031 on 1 procs for 1029 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 = -393.031698802 -393.03191561 -393.03191561 Force two-norm initial, final = 0.153414 4.51019e-11 Force max component initial, final = 0.146088 3.50315e-11 Final line search alpha, max atom move = 1 3.50315e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50975 | 0.50975 | 0.50975 | 0.0 | 84.53 Neigh | 0.0096335 | 0.0096335 | 0.0096335 | 0.0 | 1.60 Comm | 0.019804 | 0.019804 | 0.019804 | 0.0 | 3.28 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.04 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.13 Other | | 0.06281 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392641 -393.02775 -393.02775 19.291049 -38.179261 36.275816 59.776593 -393.02775 0 392700 -393.02781 -393.02781 1.0219135 2.0782432 -2.3038835 3.2913807 -393.02781 0 392800 -393.02781 -393.02781 -1.0851634 -3.3171543 -0.86267843 0.92434262 -393.02781 0 392900 -393.02781 -393.02781 -0.83039606 0.81068887 -1.8421849 -1.4596922 -393.02781 0 393000 -393.02781 -393.02781 0.022879453 -0.053808335 0.091741635 0.030705059 -393.02781 0 393100 -393.02781 -393.02781 -0.00035599452 0.004277784 -0.0055628301 0.00021706252 -393.02781 0 393200 -393.02781 -393.02781 -9.9837828e-07 -1.3987445e-05 8.291174e-06 2.7011359e-06 -393.02781 0 393300 -393.02781 -393.02781 1.8520434e-07 -1.4460531e-07 1.3271186e-07 5.6750646e-07 -393.02781 0 393400 -393.02781 -393.02781 -1.5497272e-08 -4.1301299e-08 6.6802004e-09 -1.1870718e-08 -393.02781 0 393437 -393.02781 -393.02781 2.412841e-09 4.0794062e-09 -1.1567374e-09 4.3158543e-09 -393.02781 0 Loop time of 0.49274 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027745972 -393.027814346 -393.027814346 Force two-norm initial, final = 0.0987968 9.95027e-12 Force max component initial, final = 0.0719159 5.19218e-12 Final line search alpha, max atom move = 1 5.19218e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4178 | 0.4178 | 0.4178 | 0.0 | 84.79 Neigh | 0.0050104 | 0.0050104 | 0.0050104 | 0.0 | 1.02 Comm | 0.016051 | 0.016051 | 0.016051 | 0.0 | 3.26 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.15 Other | | 0.05297 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393437 -393.00375 -393.00375 58.929516 -93.164604 48.44341 221.50974 -393.00375 0 393500 -393.00429 -393.00429 -14.591212 -13.672716 -30.802051 0.70113191 -393.00429 0 393600 -393.0043 -393.0043 0.41405577 0.31124178 0.52473972 0.40618582 -393.0043 0 393700 -393.0043 -393.0043 -0.0043913254 -0.021802264 0.038282728 -0.02965444 -393.0043 0 393800 -393.0043 -393.0043 0.12105328 0.086168588 0.18903379 0.087957461 -393.0043 0 393900 -393.0043 -393.0043 -0.002196183 -0.0030201669 -0.0014252963 -0.0021430856 -393.0043 0 394000 -393.0043 -393.0043 1.5952878e-06 9.0110299e-06 1.7347326e-06 -5.959899e-06 -393.0043 0 394100 -393.0043 -393.0043 2.9252569e-07 9.3383884e-07 -4.1642066e-07 3.6015889e-07 -393.0043 0 394185 -393.0043 -393.0043 -2.1601745e-09 -6.2921082e-09 -3.7059703e-09 3.517555e-09 -393.0043 0 Loop time of 0.451793 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.003745057 -393.004302066 -393.004302066 Force two-norm initial, final = 0.30339 1.19982e-11 Force max component initial, final = 0.2665 7.57212e-12 Final line search alpha, max atom move = 1 7.57212e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37881 | 0.37881 | 0.37881 | 0.0 | 83.85 Neigh | 0.009922 | 0.009922 | 0.009922 | 0.0 | 2.20 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 3.33 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.14 Other | | 0.04725 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394185 -392.96379 -392.96379 89.40054 -137.32045 56.041257 349.48081 -392.96379 0 394200 -392.96495 -392.96495 81.83826 167.34313 -0.77972406 78.951372 -392.96495 0 394300 -392.96515 -392.96515 -0.30729921 -2.429748 3.4455155 -1.9376651 -392.96515 0 394400 -392.96515 -392.96515 -0.11944787 -0.19752659 -0.12311414 -0.037702863 -392.96515 0 394500 -392.96515 -392.96515 9.8492249e-05 -0.00011448192 -0.0007938769 0.0012038356 -392.96515 0 394600 -392.96515 -392.96515 2.9230481e-05 3.0138085e-05 3.054358e-05 2.7009779e-05 -392.96515 0 394694 -392.96515 -392.96515 1.5761557e-08 -2.48373e-08 -7.6778329e-08 1.489003e-07 -392.96515 0 Loop time of 0.352149 on 1 procs for 509 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 = -392.963791932 -392.965154435 -392.965154435 Force two-norm initial, final = 0.470523 2.042e-10 Force max component initial, final = 0.420496 1.79126e-10 Final line search alpha, max atom move = 1 1.79126e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28414 | 0.28414 | 0.28414 | 0.0 | 80.69 Neigh | 0.018538 | 0.018538 | 0.018538 | 0.0 | 5.26 Comm | 0.012278 | 0.012278 | 0.012278 | 0.0 | 3.49 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.17 Other | | 0.03648 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 55 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394694 -392.91416 -392.91416 128.07959 -132.13893 69.313203 447.06449 -392.91416 0 394700 -392.91568 -392.91568 -4.0526241 70.260533 -43.559093 -38.859313 -392.91568 0 394800 -392.91634 -392.91634 -6.7075156 -16.513442 -4.2848629 0.67575827 -392.91634 0 394900 -392.91636 -392.91636 -0.40245053 -1.4571408 1.1176525 -0.86786332 -392.91636 0 395000 -392.91636 -392.91636 -0.1257808 -0.14595335 0.23591624 -0.4673053 -392.91636 0 395100 -392.91636 -392.91636 0.0061765194 0.061432364 -0.037933026 -0.0049697797 -392.91636 0 395200 -392.91636 -392.91636 -0.0011994739 0.002851418 -0.0085289819 0.0020791422 -392.91636 0 395300 -392.91636 -392.91636 -2.9331095e-05 1.5805407e-05 -9.8370212e-05 -5.4284814e-06 -392.91636 0 395400 -392.91636 -392.91636 6.5852909e-05 6.8538219e-05 6.7797941e-05 6.1222566e-05 -392.91636 0 395500 -392.91636 -392.91636 1.126029e-07 1.6224944e-07 6.0549042e-08 1.1501022e-07 -392.91636 0 395511 -392.91636 -392.91636 -1.3561012e-08 -8.3027129e-08 7.4722415e-08 -3.2378322e-08 -392.91636 0 Loop time of 0.522471 on 1 procs for 817 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.914162139 -392.916358015 -392.916358015 Force two-norm initial, final = 0.585195 1.40825e-10 Force max component initial, final = 0.537977 9.99564e-11 Final line search alpha, max atom move = 1 9.99564e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42377 | 0.42377 | 0.42377 | 0.0 | 81.11 Neigh | 0.027432 | 0.027432 | 0.027432 | 0.0 | 5.25 Comm | 0.017873 | 0.017873 | 0.017873 | 0.0 | 3.42 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.13 Other | | 0.05256 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13166 ave 13166 max 13166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13166 Ave neighs/atom = 113.5 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395511 -392.88104 -392.88104 101.62709 36.645695 -26.143087 294.37868 -392.88104 0 395600 -392.88206 -392.88206 -4.4236406 -3.0526705 -8.6107136 -1.6075377 -392.88206 0 395700 -392.88207 -392.88207 0.12150725 0.28583034 -0.0070360501 0.085727466 -392.88207 0 395800 -392.88207 -392.88207 0.068337388 0.072533376 0.1160762 0.016402583 -392.88207 0 395900 -392.88207 -392.88207 -0.015249788 -0.09316757 0.048677571 -0.0012593656 -392.88207 0 396000 -392.88207 -392.88207 -0.0010428811 -0.004118264 -0.00079975063 0.0017893713 -392.88207 0 396100 -392.88207 -392.88207 -0.00076584976 -0.00075764982 -0.00010822015 -0.0014316793 -392.88207 0 396200 -392.88207 -392.88207 -0.00013745628 -0.00021629644 -0.00011543447 -8.0637939e-05 -392.88207 0 396217 -392.88207 -392.88207 -5.6663086e-05 -5.8209585e-05 -5.7175934e-05 -5.4603738e-05 -392.88207 0 Loop time of 0.456321 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.881041888 -392.882067666 -392.882067666 Force two-norm initial, final = 0.37207 1.23924e-07 Force max component initial, final = 0.354309 7.00712e-08 Final line search alpha, max atom move = 1 7.00712e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3737 | 0.3737 | 0.3737 | 0.0 | 81.89 Neigh | 0.019662 | 0.019662 | 0.019662 | 0.0 | 4.31 Comm | 0.015513 | 0.015513 | 0.015513 | 0.0 | 3.40 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.14 Other | | 0.04668 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13174 ave 13174 max 13174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13174 Ave neighs/atom = 113.569 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396217 -392.82428 -392.82428 173.50076 -91.366927 70.61685 541.25235 -392.82428 0 396300 -392.82739 -392.82739 -3.4510039 -9.4682457 -9.1015206 8.2167545 -392.82739 0 396400 -392.82742 -392.82742 -0.47604474 1.3433764 -1.6565401 -1.1149705 -392.82742 0 396500 -392.82742 -392.82742 -0.019771131 0.018630318 -0.14330075 0.065357039 -392.82742 0 396600 -392.82742 -392.82742 -0.054195538 0.080692258 -0.16099957 -0.082279306 -392.82742 0 396680 -392.82742 -392.82742 -0.0080789265 0.010357602 -0.010105222 -0.02448916 -392.82742 0 Loop time of 0.318295 on 1 procs for 463 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 = -392.824279632 -392.827419375 -392.827419375 Force two-norm initial, final = 0.688071 3.46366e-05 Force max component initial, final = 0.651542 2.94747e-05 Final line search alpha, max atom move = 1 2.94747e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25108 | 0.25108 | 0.25108 | 0.0 | 78.88 Neigh | 0.024135 | 0.024135 | 0.024135 | 0.0 | 7.58 Comm | 0.0111 | 0.0111 | 0.0111 | 0.0 | 3.49 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.13 Other | | 0.03148 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13161 ave 13161 max 13161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13161 Ave neighs/atom = 113.457 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396680 -392.77327 -392.77327 165.89997 -97.396628 69.42894 525.6676 -392.77327 0 396700 -392.77589 -392.77589 -103.50405 -164.55686 -78.344016 -67.611264 -392.77589 0 396800 -392.77617 -392.77617 -1.4755442 -1.1720893 1.4395948 -4.694138 -392.77617 0 396900 -392.77617 -392.77617 -0.74498337 -0.33693253 0.27733116 -2.1753487 -392.77617 0 397000 -392.77617 -392.77617 -0.58567941 -1.0179334 -0.75188757 0.01278278 -392.77617 0 397100 -392.77617 -392.77617 -0.39397444 -0.59006669 -0.46991128 -0.12194534 -392.77617 0 397200 -392.77617 -392.77617 -0.060964907 0.082379519 -0.12038134 -0.1448929 -392.77617 0 397300 -392.77617 -392.77617 -0.0060215129 -0.013251084 -0.011505781 0.0066923269 -392.77617 0 397400 -392.77617 -392.77617 0.00012091994 0.0053663863 -0.0053013571 0.00029773057 -392.77617 0 397406 -392.77617 -392.77617 -0.0024050896 -0.0037925828 -0.00098864291 -0.002434043 -392.77617 0 Loop time of 0.470397 on 1 procs for 726 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 = -392.773271627 -392.776172481 -392.776172481 Force two-norm initial, final = 0.669601 5.64069e-06 Force max component initial, final = 0.632955 4.56877e-06 Final line search alpha, max atom move = 1 4.56877e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38547 | 0.38547 | 0.38547 | 0.0 | 81.95 Neigh | 0.020783 | 0.020783 | 0.020783 | 0.0 | 4.42 Comm | 0.015749 | 0.015749 | 0.015749 | 0.0 | 3.35 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.13 Other | | 0.04761 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397406 -392.72777 -392.72777 138.34392 -111.40166 61.843118 464.59031 -392.72777 0 397500 -392.73 -392.73 2.6418039 6.8817541 -2.5750099 3.6186673 -392.73 0 397600 -392.73001 -392.73001 -3.0682867 -3.9039615 -2.725104 -2.5757947 -392.73001 0 397700 -392.73001 -392.73001 0.22693238 0.3222071 -0.33978704 0.69837707 -392.73001 0 397800 -392.73001 -392.73001 -0.0017438622 -0.00037644288 -0.00075301665 -0.0041021272 -392.73001 0 397887 -392.73001 -392.73001 -0.00010231098 -7.5888715e-05 -0.0001196882 -0.00011135602 -392.73001 0 Loop time of 0.354655 on 1 procs for 481 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.727767246 -392.730009076 -392.730009076 Force two-norm initial, final = 0.598019 2.80176e-07 Force max component initial, final = 0.559561 1.44179e-07 Final line search alpha, max atom move = 1 1.44179e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28386 | 0.28386 | 0.28386 | 0.0 | 80.04 Neigh | 0.021479 | 0.021479 | 0.021479 | 0.0 | 6.06 Comm | 0.01217 | 0.01217 | 0.01217 | 0.0 | 3.43 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.13 Other | | 0.03662 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397887 -392.68874 -392.68874 122.00608 -76.693114 53.345022 389.36634 -392.68874 0 397900 -392.69008 -392.69008 92.625487 81.289117 97.127568 99.459776 -392.69008 0 398000 -392.69033 -392.69033 1.5220811 -3.6237287 15.178188 -6.9882164 -392.69033 0 398100 -392.69034 -392.69034 -0.55477822 -0.3282984 -0.81336488 -0.52267138 -392.69034 0 398200 -392.69034 -392.69034 -0.18160376 -0.36745697 0.18846903 -0.36582336 -392.69034 0 398300 -392.69034 -392.69034 -0.186208 -0.21948601 -0.38391933 0.044781324 -392.69034 0 398400 -392.69034 -392.69034 -0.00024337355 0.0002354317 0.00084430296 -0.0018098553 -392.69034 0 398500 -392.69034 -392.69034 0.00013100412 -0.0013823167 -0.00039970981 0.0021750388 -392.69034 0 398600 -392.69034 -392.69034 1.9789584e-07 -8.2525342e-06 8.3404644e-06 5.0575734e-07 -392.69034 0 398697 -392.69034 -392.69034 1.08313e-08 4.8831803e-08 -1.5083681e-11 -1.6322819e-08 -392.69034 0 Loop time of 0.545531 on 1 procs for 810 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 = -392.688737231 -392.690342724 -392.690342724 Force two-norm initial, final = 0.498055 7.99553e-11 Force max component initial, final = 0.469065 5.88459e-11 Final line search alpha, max atom move = 1 5.88459e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44149 | 0.44149 | 0.44149 | 0.0 | 80.93 Neigh | 0.029151 | 0.029151 | 0.029151 | 0.0 | 5.34 Comm | 0.018514 | 0.018514 | 0.018514 | 0.0 | 3.39 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.13 Other | | 0.05553 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398697 -392.65781 -392.65781 112.61681 -25.275516 48.128979 314.99697 -392.65781 0 398700 -392.65792 -392.65792 153.76411 125.4544 85.689966 250.14796 -392.65792 0 398800 -392.65889 -392.65889 -0.46000377 0.49705717 -0.48623704 -1.3908314 -392.65889 0 398900 -392.65889 -392.65889 -0.53235389 0.30235943 -0.43421608 -1.465205 -392.65889 0 399000 -392.65889 -392.65889 -0.3743922 0.22579872 -0.15744233 -1.191533 -392.65889 0 399100 -392.65889 -392.65889 0.0035367472 0.0034330776 -0.0019084292 0.0090855932 -392.65889 0 399200 -392.65889 -392.65889 6.0778875e-06 8.0775412e-05 -0.00016278835 0.0001002466 -392.65889 0 399300 -392.65889 -392.65889 -8.6257956e-06 -1.0370092e-05 -1.0640508e-05 -4.8667868e-06 -392.65889 0 399314 -392.65889 -392.65889 3.5199447e-06 2.9976479e-06 -5.486556e-07 8.1108418e-06 -392.65889 0 Loop time of 0.392443 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.657810799 -392.658889174 -392.658889174 Force two-norm initial, final = 0.398387 1.05605e-08 Force max component initial, final = 0.379548 9.77261e-09 Final line search alpha, max atom move = 1 9.77261e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3203 | 0.3203 | 0.3203 | 0.0 | 81.62 Neigh | 0.019358 | 0.019358 | 0.019358 | 0.0 | 4.93 Comm | 0.013151 | 0.013151 | 0.013151 | 0.0 | 3.35 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.14 Other | | 0.03895 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13143 ave 13143 max 13143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13143 Ave neighs/atom = 113.302 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399314 -392.63608 -392.63608 93.195008 5.183559 42.10626 232.2952 -392.63608 0 399400 -392.63668 -392.63668 0.21205812 2.4320303 -1.4018198 -0.39403621 -392.63668 0 399500 -392.63668 -392.63668 -0.38622352 -0.95688008 -0.15090005 -0.05089045 -392.63668 0 399600 -392.63668 -392.63668 -0.83055758 -1.3225313 -0.6106151 -0.55852633 -392.63668 0 399700 -392.63668 -392.63668 0.024149951 0.047107544 0.027000182 -0.0016578716 -392.63668 0 399800 -392.63668 -392.63668 0.038689546 0.040667805 0.036838468 0.038562364 -392.63668 0 399900 -392.63668 -392.63668 0.00043027059 0.00042258748 0.00037323098 0.00049499331 -392.63668 0 399912 -392.63668 -392.63668 0.00054214536 0.00042178231 0.00073610939 0.00046854439 -392.63668 0 Loop time of 0.382228 on 1 procs for 598 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 = -392.636081665 -392.636684234 -392.636684234 Force two-norm initial, final = 0.294459 1.17139e-06 Force max component initial, final = 0.279949 8.87245e-07 Final line search alpha, max atom move = 1 8.87245e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3174 | 0.3174 | 0.3174 | 0.0 | 83.04 Neigh | 0.012587 | 0.012587 | 0.012587 | 0.0 | 3.29 Comm | 0.012606 | 0.012606 | 0.012606 | 0.0 | 3.30 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.14 Other | | 0.039 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399912 -392.62347 -392.62347 60.402469 8.738229 32.713097 139.75608 -392.62347 0 400000 -392.6237 -392.6237 -1.6250622 -7.3595904 7.7776403 -5.2932365 -392.6237 0 400100 -392.6237 -392.6237 -0.69832032 -0.13349809 -0.66235853 -1.2991043 -392.6237 0 400200 -392.6237 -392.6237 0.3021523 0.097750455 0.17217514 0.63653131 -392.6237 0 400300 -392.6237 -392.6237 0.0049112633 -0.0033838654 0.0032390826 0.014878573 -392.6237 0 400400 -392.6237 -392.6237 -0.0032869973 0.028016921 0.0015669885 -0.039444901 -392.6237 0 400500 -392.6237 -392.6237 -0.0063817288 -0.0065784981 -0.0046006299 -0.0079660584 -392.6237 0 400600 -392.6237 -392.6237 -0.00061772356 -0.00081415734 -0.00050773207 -0.00053128126 -392.6237 0 400635 -392.6237 -392.6237 0.00021925724 0.00024390221 0.00019461583 0.00021925369 -392.6237 0 Loop time of 0.450576 on 1 procs for 723 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 = -392.623474674 -392.623703283 -392.623703283 Force two-norm initial, final = 0.179361 4.91463e-07 Force max component initial, final = 0.168452 2.94011e-07 Final line search alpha, max atom move = 1 2.94011e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37874 | 0.37874 | 0.37874 | 0.0 | 84.06 Neigh | 0.01061 | 0.01061 | 0.01061 | 0.0 | 2.35 Comm | 0.014671 | 0.014671 | 0.014671 | 0.0 | 3.26 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.14 Other | | 0.04578 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400635 -392.61928 -392.61928 16.771993 -0.64799149 9.8508441 41.113125 -392.61928 0 400700 -392.6193 -392.6193 -0.65355479 -1.066854 -0.79934952 -0.094460834 -392.6193 0 400800 -392.61931 -392.61931 -0.57253559 -0.79415074 -0.72019599 -0.20326005 -392.61931 0 400900 -392.61931 -392.61931 -0.10453711 -0.10821954 -0.19940457 -0.0059872022 -392.61931 0 401000 -392.61931 -392.61931 -0.016000009 -0.012456276 -0.0232064 -0.012337351 -392.61931 0 401070 -392.61931 -392.61931 0.0043253521 -0.028102486 0.036009295 0.0050692475 -392.61931 0 Loop time of 0.27824 on 1 procs for 435 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 = -392.61927836 -392.619305658 -392.619305658 Force two-norm initial, final = 0.0533572 5.61512e-05 Force max component initial, final = 0.0495595 4.34082e-05 Final line search alpha, max atom move = 1 4.34082e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23604 | 0.23604 | 0.23604 | 0.0 | 84.83 Neigh | 0.0037446 | 0.0037446 | 0.0037446 | 0.0 | 1.35 Comm | 0.0088177 | 0.0088177 | 0.0088177 | 0.0 | 3.17 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.14 Other | | 0.02916 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401070 -392.62315 -392.62315 -26.576865 -0.91013016 -22.683928 -56.136537 -392.62315 0 401100 -392.6232 -392.6232 12.694056 1.2314988 15.355295 21.495376 -392.6232 0 401200 -392.6232 -392.6232 -0.20266771 -0.40488923 -0.2042946 0.001180702 -392.6232 0 401300 -392.6232 -392.6232 -0.007814169 -0.019893836 -0.015196543 0.011647872 -392.6232 0 401400 -392.6232 -392.6232 0.063691443 0.037224535 0.093385602 0.060464192 -392.6232 0 401500 -392.6232 -392.6232 8.9868077e-05 0.00024000122 0.00017569158 -0.00014608857 -392.6232 0 401600 -392.6232 -392.6232 2.5660989e-08 1.2198352e-07 3.5866046e-08 -8.0866596e-08 -392.6232 0 401663 -392.6232 -392.6232 6.6401259e-09 1.0241537e-08 8.2138698e-09 1.4649711e-09 -392.6232 0 Loop time of 0.369043 on 1 procs for 593 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.623151123 -392.623201033 -392.623201033 Force two-norm initial, final = 0.0759848 1.725e-11 Force max component initial, final = 0.0676713 1.23453e-11 Final line search alpha, max atom move = 1 1.23453e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31507 | 0.31507 | 0.31507 | 0.0 | 85.38 Neigh | 0.0033944 | 0.0033944 | 0.0033944 | 0.0 | 0.92 Comm | 0.011704 | 0.011704 | 0.011704 | 0.0 | 3.17 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.13 Other | | 0.03827 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401663 -392.63577 -392.63577 -65.306901 -9.4194515 -39.477522 -147.02373 -392.63577 0 401700 -392.63604 -392.63604 -4.1815448 -9.8517652 -4.3031083 1.6102393 -392.63604 0 401800 -392.63606 -392.63606 -0.083808388 -0.1384076 0.017290188 -0.13030776 -392.63606 0 401900 -392.63606 -392.63606 -0.20977654 -0.3361148 0.38395637 -0.67717118 -392.63606 0 402000 -392.63606 -392.63606 0.0088707401 0.032146917 0.0023374483 -0.0078721449 -392.63606 0 402100 -392.63606 -392.63606 -0.002192334 0.00057915234 0.00073452518 -0.0078906795 -392.63606 0 402200 -392.63606 -392.63606 -1.6855415e-05 -3.069435e-05 5.1894231e-07 -2.0390837e-05 -392.63606 0 402300 -392.63606 -392.63606 -2.8958594e-06 -1.1745101e-06 -4.3227947e-06 -3.1902736e-06 -392.63606 0 402400 -392.63606 -392.63606 -1.9303842e-07 -8.0828824e-07 -7.3222567e-07 9.6139864e-07 -392.63606 0 402484 -392.63606 -392.63606 1.1845736e-09 1.6368784e-09 2.5972105e-09 -6.803682e-10 -392.63606 0 Loop time of 0.53638 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.635770256 -392.636058081 -392.636058081 Force two-norm initial, final = 0.190557 4.01692e-12 Force max component initial, final = 0.177226 3.13041e-12 Final line search alpha, max atom move = 1 3.13041e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44768 | 0.44768 | 0.44768 | 0.0 | 83.46 Neigh | 0.014884 | 0.014884 | 0.014884 | 0.0 | 2.77 Comm | 0.017526 | 0.017526 | 0.017526 | 0.0 | 3.27 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.13 Other | | 0.05544 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402484 -392.65791 -392.65791 -89.500832 -0.38925798 -44.770144 -223.34309 -392.65791 0 402500 -392.65847 -392.65847 -26.484121 -34.33098 -35.069366 -10.052016 -392.65847 0 402600 -392.65858 -392.65858 0.29421307 1.6689433 -1.6240095 0.83770542 -392.65858 0 402700 -392.65858 -392.65858 -0.25735999 -0.49266606 -0.22098797 -0.05842593 -392.65858 0 402800 -392.65858 -392.65858 -0.024546636 0.039590718 -0.056328324 -0.056902304 -392.65858 0 402900 -392.65858 -392.65858 -0.08134264 -0.11919783 -0.024276456 -0.10055364 -392.65858 0 403000 -392.65858 -392.65858 0.004015326 0.0067788762 0.0025428817 0.0027242201 -392.65858 0 403100 -392.65858 -392.65858 -6.5566968e-06 -0.00028943948 4.2420248e-05 0.00022734914 -392.65858 0 403200 -392.65858 -392.65858 -3.2056401e-05 -4.5187107e-05 -5.5723948e-05 4.7418506e-06 -392.65858 0 403278 -392.65858 -392.65858 -2.2660826e-08 -2.3167446e-08 -2.2526317e-08 -2.2288716e-08 -392.65858 0 Loop time of 0.487221 on 1 procs for 794 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.657914545 -392.658584258 -392.658584258 Force two-norm initial, final = 0.284914 5.46346e-11 Force max component initial, final = 0.269191 2.7918e-11 Final line search alpha, max atom move = 1 2.7918e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40921 | 0.40921 | 0.40921 | 0.0 | 83.99 Neigh | 0.011679 | 0.011679 | 0.011679 | 0.0 | 2.40 Comm | 0.015699 | 0.015699 | 0.015699 | 0.0 | 3.22 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.13 Other | | 0.04985 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403278 -392.68956 -392.68956 -99.435393 34.670127 -47.559294 -285.41701 -392.68956 0 403300 -392.69055 -392.69055 -60.13973 -91.95538 -54.435652 -34.028157 -392.69055 0 403400 -392.69066 -392.69066 -0.1034007 3.3604324 -3.3537465 -0.31688804 -392.69066 0 403500 -392.69067 -392.69067 -0.14387242 0.35559966 -1.8105739 1.023357 -392.69067 0 403600 -392.69067 -392.69067 -1.6090018 -2.0722757 -2.1557954 -0.5989343 -392.69067 0 403700 -392.69067 -392.69067 -0.00037901159 -0.012950907 0.014008247 -0.0021943749 -392.69067 0 403800 -392.69067 -392.69067 0.0008990309 0.00040861479 0.0014457716 0.00084270637 -392.69067 0 403900 -392.69067 -392.69067 2.2089453e-06 -1.0046964e-06 6.4193157e-07 6.9896007e-06 -392.69067 0 403973 -392.69067 -392.69067 -4.5192678e-07 -5.702728e-07 -1.8337177e-07 -6.0213575e-07 -392.69067 0 Loop time of 0.4644 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.689555787 -392.69066694 -392.69066694 Force two-norm initial, final = 0.364587 1.19616e-09 Force max component initial, final = 0.34395 7.25657e-10 Final line search alpha, max atom move = 1 7.25657e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37287 | 0.37287 | 0.37287 | 0.0 | 80.29 Neigh | 0.029052 | 0.029052 | 0.029052 | 0.0 | 6.26 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 3.41 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.14 Other | | 0.04588 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403973 -392.72946 -392.72946 -99.090999 86.371675 -50.581417 -333.06326 -392.72946 0 404000 -392.73089 -392.73089 -35.631113 -24.005074 -9.9461277 -72.942139 -392.73089 0 404100 -392.731 -392.731 0.84822499 -1.4290625 0.67089133 3.3028461 -392.731 0 404200 -392.731 -392.731 0.57816779 0.10634007 0.50748129 1.120682 -392.731 0 404300 -392.731 -392.731 0.27963662 0.054173499 0.13478317 0.64995318 -392.731 0 404400 -392.731 -392.731 0.004725879 -0.019785906 0.033557354 0.00040618899 -392.731 0 404500 -392.731 -392.731 5.8160737e-06 6.3795373e-06 5.3045082e-06 5.7641757e-06 -392.731 0 404600 -392.731 -392.731 3.9334365e-08 -1.5069189e-08 3.0331839e-08 1.0274045e-07 -392.731 0 404633 -392.731 -392.731 -1.7316748e-08 -1.0498267e-08 -2.0005634e-08 -2.1446344e-08 -392.731 0 Loop time of 0.428303 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.72946034 -392.731000358 -392.731000358 Force two-norm initial, final = 0.434523 4.46754e-11 Force max component initial, final = 0.401291 2.58421e-11 Final line search alpha, max atom move = 1 2.58421e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34965 | 0.34965 | 0.34965 | 0.0 | 81.64 Neigh | 0.021146 | 0.021146 | 0.021146 | 0.0 | 4.94 Comm | 0.014394 | 0.014394 | 0.014394 | 0.0 | 3.36 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.13 Other | | 0.04241 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404633 -392.77563 -392.77563 -105.09247 115.36538 -57.19578 -373.44702 -392.77563 0 404700 -392.77753 -392.77753 27.538711 7.2139943 52.405708 22.996431 -392.77753 0 404800 -392.7776 -392.7776 0.53020639 0.32977899 0.52623879 0.73460138 -392.7776 0 404900 -392.7776 -392.7776 -0.28821526 0.56453828 -0.3748064 -1.0543777 -392.7776 0 405000 -392.7776 -392.7776 -0.02109815 -0.14612552 -0.022585795 0.10541687 -392.7776 0 405100 -392.7776 -392.7776 -0.0022257921 -0.0014231013 0.0025788731 -0.0078331481 -392.7776 0 405153 -392.7776 -392.7776 0.0036726917 0.0085987032 0.0021922021 0.00022716987 -392.7776 0 Loop time of 0.347978 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.77562688 -392.777603168 -392.777603168 Force two-norm initial, final = 0.493254 1.21188e-05 Force max component initial, final = 0.449858 1.03539e-05 Final line search alpha, max atom move = 1 1.03539e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27402 | 0.27402 | 0.27402 | 0.0 | 78.75 Neigh | 0.028196 | 0.028196 | 0.028196 | 0.0 | 8.10 Comm | 0.012098 | 0.012098 | 0.012098 | 0.0 | 3.48 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.12 Other | | 0.03313 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405153 -392.8265 -392.8265 -131.51699 91.123931 -63.188878 -422.48602 -392.8265 0 405200 -392.82886 -392.82886 -81.399794 -95.439887 -66.305302 -82.454191 -392.82886 0 405300 -392.82901 -392.82901 -0.097331863 5.8097899 0.53300546 -6.6347909 -392.82901 0 405400 -392.82901 -392.82901 0.069562147 0.079346079 0.061514199 0.067826163 -392.82901 0 405500 -392.82901 -392.82901 0.015026551 0.025853482 0.0050598764 0.014166295 -392.82901 0 405600 -392.82901 -392.82901 0.0050773074 0.0021750318 0.0076640407 0.0053928498 -392.82901 0 405620 -392.82901 -392.82901 0.0020888121 0.0033229012 0.0012362072 0.0017073281 -392.82901 0 Loop time of 0.315501 on 1 procs for 467 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 = -392.826499973 -392.829014158 -392.829014158 Force two-norm initial, final = 0.545698 4.77189e-06 Force max component initial, final = 0.508822 4.00016e-06 Final line search alpha, max atom move = 1 4.00016e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24978 | 0.24978 | 0.24978 | 0.0 | 79.17 Neigh | 0.024045 | 0.024045 | 0.024045 | 0.0 | 7.62 Comm | 0.010883 | 0.010883 | 0.010883 | 0.0 | 3.45 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.13 Other | | 0.0303 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405620 -392.88077 -392.88077 -143.99574 83.07393 -63.780122 -451.28104 -392.88077 0 405700 -392.88351 -392.88351 14.801629 24.263984 22.80806 -2.6671553 -392.88351 0 405800 -392.88354 -392.88354 3.4955543 3.5977407 5.2713616 1.6175607 -392.88354 0 405900 -392.88354 -392.88354 -0.62981808 -0.13585976 -1.9812749 0.22768041 -392.88354 0 406000 -392.88354 -392.88354 -0.0072393554 0.025574744 -0.016548196 -0.030744615 -392.88354 0 406100 -392.88354 -392.88354 0.014014909 0.016274513 0.021726801 0.0040434123 -392.88354 0 406142 -392.88354 -392.88354 0.01463781 0.019607886 0.011265887 0.013039658 -392.88354 0 Loop time of 0.357501 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 = -392.880773033 -392.883541936 -392.883541936 Force two-norm initial, final = 0.577878 3.31963e-05 Force max component initial, final = 0.543363 2.35975e-05 Final line search alpha, max atom move = 1 2.35975e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28071 | 0.28071 | 0.28071 | 0.0 | 78.52 Neigh | 0.029334 | 0.029334 | 0.029334 | 0.0 | 8.21 Comm | 0.012643 | 0.012643 | 0.012643 | 0.0 | 3.54 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.12 Other | | 0.0343 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406142 -392.93428 -392.93428 -129.02235 100.45821 -57.004697 -430.52056 -392.93428 0 406200 -392.93662 -392.93662 -2.2412625 -11.084774 4.6295808 -0.26859397 -392.93662 0 406300 -392.93672 -392.93672 -4.6001782 -0.33309656 -4.9651864 -8.5022516 -392.93672 0 406400 -392.93672 -392.93672 0.11147375 -0.85700238 1.061634 0.12978963 -392.93672 0 406500 -392.93672 -392.93672 -0.050644927 -0.039039506 0.090178274 -0.20307355 -392.93672 0 406600 -392.93672 -392.93672 0.29408024 0.25427752 0.42971207 0.19825111 -392.93672 0 406700 -392.93672 -392.93672 0.0033184011 0.093477606 -0.032519343 -0.05100306 -392.93672 0 406800 -392.93672 -392.93672 -0.0017145192 -0.0049216236 -0.019746042 0.019524108 -392.93672 0 406900 -392.93672 -392.93672 -0.00031372514 -0.00032025748 -0.00032291818 -0.00029799974 -392.93672 0 407000 -392.93672 -392.93672 5.8855104e-08 -1.7274512e-07 1.5556066e-07 1.9374978e-07 -392.93672 0 407023 -392.93672 -392.93672 -1.5773136e-06 -1.9173018e-06 -1.8060858e-06 -1.0085533e-06 -392.93672 0 Loop time of 0.589914 on 1 procs for 881 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.934277127 -392.936722006 -392.936722006 Force two-norm initial, final = 0.554978 3.4391e-09 Force max component initial, final = 0.518228 2.30681e-09 Final line search alpha, max atom move = 1 2.30681e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48015 | 0.48015 | 0.48015 | 0.0 | 81.39 Neigh | 0.03039 | 0.03039 | 0.03039 | 0.0 | 5.15 Comm | 0.019778 | 0.019778 | 0.019778 | 0.0 | 3.35 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.12 Other | | 0.0587 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407023 -392.98046 -392.98046 -97.795086 109.38817 -45.212187 -357.56124 -392.98046 0 407100 -392.9821 -392.9821 -6.8717977 -10.260743 -8.9535676 -1.401082 -392.9821 0 407200 -392.98211 -392.98211 -0.32945321 0.1104156 -0.19746401 -0.90131123 -392.98211 0 407300 -392.98212 -392.98212 0.13562032 0.044171187 0.20126683 0.16142295 -392.98212 0 407400 -392.98212 -392.98212 -0.14464596 0.21076523 -0.21181157 -0.43289155 -392.98212 0 407500 -392.98212 -392.98212 -0.0012727463 -0.00033662202 -0.00535008 0.0018684631 -392.98212 0 407600 -392.98212 -392.98212 -6.7501199e-05 -0.00045583071 -8.231805e-05 0.00033564516 -392.98212 0 407700 -392.98212 -392.98212 -1.9207726e-06 9.6874841e-06 -1.4393752e-05 -1.0560495e-06 -392.98212 0 407800 -392.98212 -392.98212 2.6797513e-08 -5.5969842e-08 1.4661553e-07 -1.0253145e-08 -392.98212 0 407817 -392.98212 -392.98212 -9.3565021e-10 -3.1408382e-10 -1.6970918e-09 -7.9577499e-10 -392.98212 0 Loop time of 0.52862 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.980463808 -392.982115388 -392.982115388 Force two-norm initial, final = 0.468211 3.76065e-12 Force max component initial, final = 0.430308 2.04217e-12 Final line search alpha, max atom move = 1 2.04217e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43345 | 0.43345 | 0.43345 | 0.0 | 82.00 Neigh | 0.02366 | 0.02366 | 0.02366 | 0.0 | 4.48 Comm | 0.017415 | 0.017415 | 0.017415 | 0.0 | 3.29 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.14 Other | | 0.05323 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407817 -393.0125 -393.0125 -67.56487 76.663394 -35.495197 -243.86281 -393.0125 0 407900 -393.01325 -393.01325 3.2195668 5.9824291 4.7401451 -1.0638739 -393.01325 0 408000 -393.01326 -393.01326 -0.61821972 2.7357334 1.2713432 -5.8617357 -393.01326 0 408100 -393.01326 -393.01326 -0.052912295 -0.045540022 0.16742577 -0.28062263 -393.01326 0 408200 -393.01326 -393.01326 0.017560849 -0.055378048 0.13851887 -0.030458276 -393.01326 0 408300 -393.01326 -393.01326 -5.1554481e-05 -0.00068584666 0.0002385288 0.00029265442 -393.01326 0 408314 -393.01326 -393.01326 -0.00086602722 -0.00040800152 -0.0015195566 -0.00067052357 -393.01326 0 Loop time of 0.345437 on 1 procs for 497 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 = -393.012499426 -393.013261411 -393.013261411 Force two-norm initial, final = 0.320858 2.46677e-06 Force max component initial, final = 0.293429 1.82833e-06 Final line search alpha, max atom move = 1 1.82833e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27889 | 0.27889 | 0.27889 | 0.0 | 80.74 Neigh | 0.019766 | 0.019766 | 0.019766 | 0.0 | 5.72 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 3.39 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.13 Other | | 0.03452 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408314 -393.02567 -393.02567 -28.596062 26.104053 -19.019548 -92.872692 -393.02567 0 408400 -393.0258 -393.0258 -0.21546702 0.033113371 -2.1944665 1.514952 -393.0258 0 408500 -393.0258 -393.0258 -1.0763448 -1.316399 0.7705159 -2.6831513 -393.0258 0 408600 -393.0258 -393.0258 -0.49263703 -0.89673916 -0.14886551 -0.43230642 -393.0258 0 408700 -393.0258 -393.0258 -0.026636698 -0.094887665 0.093840973 -0.078863401 -393.0258 0 408800 -393.0258 -393.0258 0.0051280482 0.0046060965 0.0057033207 0.0050747274 -393.0258 0 408900 -393.0258 -393.0258 1.4420696e-07 1.6899066e-06 3.1870992e-06 -4.444385e-06 -393.0258 0 409000 -393.0258 -393.0258 1.0289708e-08 -1.3932279e-08 1.7957447e-08 2.6843956e-08 -393.0258 0 409100 -393.0258 -393.0258 1.7620779e-09 5.8571411e-09 2.2476456e-10 -7.9567186e-10 -393.0258 0 409106 -393.0258 -393.0258 3.9112155e-09 2.4025487e-09 7.1408581e-09 2.1902398e-09 -393.0258 0 Loop time of 0.542352 on 1 procs for 792 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.02566794 -393.025801834 -393.025801834 Force two-norm initial, final = 0.123197 1.0126e-11 Force max component initial, final = 0.111738 8.59128e-12 Final line search alpha, max atom move = 1 8.59128e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45777 | 0.45777 | 0.45777 | 0.0 | 84.40 Neigh | 0.0083451 | 0.0083451 | 0.0083451 | 0.0 | 1.54 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 3.23 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.14 Other | | 0.05781 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409106 -393.01765 -393.01765 27.968456 -8.8643905 7.2243703 85.545388 -393.01765 0 409200 -393.01776 -393.01776 0.058207627 0.078407203 0.066980848 0.029234829 -393.01776 0 409300 -393.01776 -393.01776 0.7717684 0.69174561 1.0301027 0.5934569 -393.01776 0 409400 -393.01776 -393.01776 -0.0002035282 0.016714758 -0.0067619603 -0.010563382 -393.01776 0 409484 -393.01776 -393.01776 2.5343731e-06 4.7670693e-05 6.0742964e-05 -0.00010081054 -393.01776 0 Loop time of 0.252158 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.017645823 -393.017764569 -393.017764569 Force two-norm initial, final = 0.109078 2.54859e-07 Force max component initial, final = 0.102918 1.21279e-07 Final line search alpha, max atom move = 1 1.21279e-07 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2104 | 0.2104 | 0.2104 | 0.0 | 83.44 Neigh | 0.0069592 | 0.0069592 | 0.0069592 | 0.0 | 2.76 Comm | 0.0081713 | 0.0081713 | 0.0081713 | 0.0 | 3.24 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.13 Other | | 0.02624 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409484 -392.98947 -392.98947 74.42774 -57.792659 27.602816 253.47306 -392.98947 0 409500 -392.99013 -392.99013 11.054274 -36.373449 12.685181 56.851089 -392.99013 0 409600 -392.99023 -392.99023 -1.4427535 -1.4622585 -1.778474 -1.087528 -392.99023 0 409700 -392.99023 -392.99023 -0.22319926 0.4776706 -0.56199498 -0.58527339 -392.99023 0 409800 -392.99023 -392.99023 -0.23491438 0.34132001 -0.57564538 -0.47041777 -392.99023 0 409900 -392.99023 -392.99023 0.10070573 0.13223116 0.05828698 0.11159904 -392.99023 0 409950 -392.99023 -392.99023 0.0066299707 0.0016790612 0.0090915795 0.0091192713 -392.99023 0 Loop time of 0.349962 on 1 procs for 466 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.9894699 -392.990232002 -392.990232002 Force two-norm initial, final = 0.325815 5.07849e-05 Force max component initial, final = 0.304961 1.15416e-05 Final line search alpha, max atom move = 1 1.15416e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28593 | 0.28593 | 0.28593 | 0.0 | 81.70 Neigh | 0.014895 | 0.014895 | 0.014895 | 0.0 | 4.26 Comm | 0.011629 | 0.011629 | 0.011629 | 0.0 | 3.32 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.14 Other | | 0.03692 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409950 -392.94504 -392.94504 109.44593 -103.06374 40.751793 390.64974 -392.94504 0 410000 -392.94671 -392.94671 1.5897369 0.37578796 0.24557641 4.1478464 -392.94671 0 410100 -392.94677 -392.94677 -1.0668836 0.08528565 -3.8699732 0.58403677 -392.94677 0 410200 -392.94677 -392.94677 0.18001351 0.22520699 0.39931802 -0.084484473 -392.94677 0 410300 -392.94677 -392.94677 -0.0076563937 -0.0038833252 0.0012141991 -0.020300055 -392.94677 0 410400 -392.94677 -392.94677 3.6729057e-05 0.00011237179 8.7263539e-05 -8.9448159e-05 -392.94677 0 410500 -392.94677 -392.94677 1.8061684e-05 2.1414668e-05 2.6577886e-05 6.1924978e-06 -392.94677 0 410541 -392.94677 -392.94677 -5.0115559e-06 -3.44977e-06 -5.2816805e-06 -6.3032172e-06 -392.94677 0 Loop time of 0.411577 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.945035391 -392.946768543 -392.946768543 Force two-norm initial, final = 0.505219 1.20709e-08 Force max component initial, final = 0.47005 7.58302e-09 Final line search alpha, max atom move = 1 7.58302e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33659 | 0.33659 | 0.33659 | 0.0 | 81.78 Neigh | 0.018895 | 0.018895 | 0.018895 | 0.0 | 4.59 Comm | 0.013566 | 0.013566 | 0.013566 | 0.0 | 3.30 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.13 Other | | 0.04187 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410541 -392.89075 -392.89075 147.37299 -106.81146 54.873957 494.05648 -392.89075 0 410600 -392.8934 -392.8934 -1.8889435 31.81596 -40.412161 2.9293708 -392.8934 0 410700 -392.89345 -392.89345 1.7869314 -0.22965781 3.7525814 1.8378708 -392.89345 0 410800 -392.89345 -392.89345 0.42402229 0.62333858 0.092584796 0.5561435 -392.89345 0 410900 -392.89345 -392.89345 0.067033597 -0.30797813 -0.033031026 0.54210995 -392.89345 0 411000 -392.89345 -392.89345 0.00047868127 -0.00022571267 0.0014282898 0.00023346673 -392.89345 0 411042 -392.89345 -392.89345 0.00046310525 0.0005190527 0.00049345535 0.00037680769 -392.89345 0 Loop time of 0.342622 on 1 procs for 501 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.890754415 -392.893449373 -392.893449373 Force two-norm initial, final = 0.632572 1.11049e-06 Force max component initial, final = 0.594567 6.24944e-07 Final line search alpha, max atom move = 1 6.24944e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2769 | 0.2769 | 0.2769 | 0.0 | 80.82 Neigh | 0.019496 | 0.019496 | 0.019496 | 0.0 | 5.69 Comm | 0.011591 | 0.011591 | 0.011591 | 0.0 | 3.38 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.13 Other | | 0.03407 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411042 -392.83378 -392.83378 174.15022 -91.75172 64.684297 549.51808 -392.83378 0 411100 -392.83698 -392.83698 -3.6171545 -2.7344703 -4.1789343 -3.938059 -392.83698 0 411200 -392.83704 -392.83704 -3.2895296 -4.5892172 -3.0022363 -2.2771352 -392.83704 0 411300 -392.83704 -392.83704 -0.23217068 -0.21978994 -0.25847944 -0.21824266 -392.83704 0 411400 -392.83704 -392.83704 -0.29801927 -0.15841236 -0.35736483 -0.37828063 -392.83704 0 411500 -392.83704 -392.83704 -0.0029880565 -0.020205746 -0.044781238 0.056022815 -392.83704 0 411600 -392.83704 -392.83704 0.00045187221 0.00045252644 0.00055834157 0.0003447486 -392.83704 0 411700 -392.83704 -392.83704 1.2210321e-05 -5.1909622e-05 -0.00010000899 0.00018854957 -392.83704 0 411800 -392.83704 -392.83704 3.891582e-10 -3.1119814e-07 3.6403608e-07 -5.1670473e-08 -392.83704 0 411900 -392.83704 -392.83704 7.6826692e-10 3.1349333e-09 1.6175186e-09 -2.4476511e-09 -392.83704 0 411926 -392.83704 -392.83704 -4.4625203e-09 -9.1525806e-09 1.1855816e-08 -1.6090796e-08 -392.83704 0 Loop time of 0.594487 on 1 procs for 884 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.833779052 -392.837041795 -392.837041795 Force two-norm initial, final = 0.697679 2.71624e-11 Force max component initial, final = 0.661458 1.93654e-11 Final line search alpha, max atom move = 1 1.93654e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48729 | 0.48729 | 0.48729 | 0.0 | 81.97 Neigh | 0.026572 | 0.026572 | 0.026572 | 0.0 | 4.47 Comm | 0.019533 | 0.019533 | 0.019533 | 0.0 | 3.29 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.13 Other | | 0.06016 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411926 -392.7797 -392.7797 178.96958 -82.663366 66.167546 553.40457 -392.7797 0 412000 -392.78291 -392.78291 -9.6183833 -17.712314 -5.576726 -5.5661098 -392.78291 0 412100 -392.78295 -392.78295 1.1645967 1.0753432 0.56289558 1.8555514 -392.78295 0 412200 -392.78295 -392.78295 0.16573188 -0.057289458 -0.54007213 1.0945572 -392.78295 0 412300 -392.78295 -392.78295 -0.15449494 -0.14618994 -0.76936862 0.45207373 -392.78295 0 412400 -392.78295 -392.78295 -0.007125517 0.0056043864 -0.033186576 0.0062056391 -392.78295 0 412467 -392.78295 -392.78295 0.042287148 0.037149345 0.017901028 0.07181107 -392.78295 0 Loop time of 0.361982 on 1 procs for 541 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 = -392.7797033 -392.782949468 -392.782949468 Force two-norm initial, final = 0.700448 0.000101523 Force max component initial, final = 0.666318 8.64506e-05 Final line search alpha, max atom move = 1 8.64506e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28953 | 0.28953 | 0.28953 | 0.0 | 79.98 Neigh | 0.024341 | 0.024341 | 0.024341 | 0.0 | 6.72 Comm | 0.012316 | 0.012316 | 0.012316 | 0.0 | 3.40 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.13 Other | | 0.03525 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412467 -392.73114 -392.73114 150.58482 -110.1887 59.51078 502.43239 -392.73114 0 412500 -392.73356 -392.73356 2.1517466 3.6841644 -0.81378428 3.5848598 -392.73356 0 412600 -392.73376 -392.73376 -0.92398159 -1.2704647 -2.4561253 0.95464531 -392.73376 0 412700 -392.73377 -392.73377 0.025465912 0.017693818 0.043116034 0.015587884 -392.73377 0 412800 -392.73377 -392.73377 0.00707286 0.011658308 -0.00038368085 0.0099439532 -392.73377 0 412900 -392.73377 -392.73377 -3.9650724e-08 -8.1706279e-08 1.3854284e-07 -1.7578873e-07 -392.73377 0 412951 -392.73377 -392.73377 -1.3961966e-08 -5.3258092e-09 -1.6765322e-08 -1.9794768e-08 -392.73377 0 Loop time of 0.351061 on 1 procs for 484 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.731142591 -392.733765322 -392.733765322 Force two-norm initial, final = 0.64293 5.06172e-11 Force max component initial, final = 0.60512 2.38371e-11 Final line search alpha, max atom move = 1 2.38371e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27448 | 0.27448 | 0.27448 | 0.0 | 78.19 Neigh | 0.02948 | 0.02948 | 0.02948 | 0.0 | 8.40 Comm | 0.012372 | 0.012372 | 0.012372 | 0.0 | 3.52 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.13 Other | | 0.03417 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 81 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412951 -392.68858 -392.68858 125.65942 -99.309407 49.688671 426.59898 -392.68858 0 413000 -392.69042 -392.69042 -12.048877 9.3589725 -22.112979 -23.392624 -392.69042 0 413100 -392.69048 -392.69048 -0.70800127 -0.1402851 -0.62879658 -1.3549221 -392.69048 0 413200 -392.69048 -392.69048 -0.79667476 -2.1025268 -0.58222253 0.29472504 -392.69048 0 413300 -392.69048 -392.69048 -0.30873794 0.0076411842 -0.57856988 -0.35528511 -392.69048 0 413400 -392.69048 -392.69048 0.097253014 0.087659123 0.06628286 0.13781706 -392.69048 0 413500 -392.69048 -392.69048 0.0086721172 0.0064997374 -0.0061795526 0.025696167 -392.69048 0 413600 -392.69048 -392.69048 0.0020837547 0.00040695808 0.0014397459 0.00440456 -392.69048 0 413700 -392.69048 -392.69048 0.0013076545 0.0032752661 0.0030898771 -0.0024421795 -392.69048 0 413768 -392.69048 -392.69048 4.18993e-08 -4.9399412e-06 5.1971319e-06 -1.3149281e-07 -392.69048 0 Loop time of 0.545746 on 1 procs for 817 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 = -392.688581039 -392.690483672 -392.690483672 Force two-norm initial, final = 0.547832 8.66777e-09 Force max component initial, final = 0.513914 6.26186e-09 Final line search alpha, max atom move = 1 6.26186e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44908 | 0.44908 | 0.44908 | 0.0 | 82.29 Neigh | 0.021569 | 0.021569 | 0.021569 | 0.0 | 3.95 Comm | 0.018422 | 0.018422 | 0.018422 | 0.0 | 3.38 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.13 Other | | 0.05578 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413768 -392.65342 -392.65342 115.23415 -49.119483 43.228113 351.59381 -392.65342 0 413800 -392.65467 -392.65467 -7.3742695 -1.9524533 -9.0472114 -11.123144 -392.65467 0 413900 -392.65475 -392.65475 0.17115708 0.4044514 -4.5763502 4.68537 -392.65475 0 414000 -392.65475 -392.65475 -0.18307671 -0.32494746 -1.0590614 0.83477868 -392.65475 0 414100 -392.65475 -392.65475 0.016401155 0.039989697 -0.044283702 0.053497469 -392.65475 0 414200 -392.65475 -392.65475 -0.040393037 -0.043000695 -0.035989692 -0.042188724 -392.65475 0 414300 -392.65475 -392.65475 -4.1561774e-05 5.6600571e-05 -0.0001421159 -3.9169989e-05 -392.65475 0 414400 -392.65475 -392.65475 1.4444116e-08 6.074539e-08 -9.6815531e-08 7.9402489e-08 -392.65475 0 414479 -392.65475 -392.65475 -4.271189e-08 -2.9014897e-08 -4.7522048e-08 -5.1598726e-08 -392.65475 0 Loop time of 0.459055 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.653422514 -392.654747137 -392.654747137 Force two-norm initial, final = 0.445509 9.50423e-11 Force max component initial, final = 0.423644 6.2169e-11 Final line search alpha, max atom move = 1 6.2169e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3805 | 0.3805 | 0.3805 | 0.0 | 82.89 Neigh | 0.01644 | 0.01644 | 0.01644 | 0.0 | 3.58 Comm | 0.0152 | 0.0152 | 0.0152 | 0.0 | 3.31 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.13 Other | | 0.04621 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414479 -392.62723 -392.62723 101.56128 -6.4789116 38.317274 272.84549 -392.62723 0 414500 -392.62795 -392.62795 -51.179647 -65.719287 -17.094089 -70.725564 -392.62795 0 414600 -392.62804 -392.62804 -0.98884066 -1.1030454 -0.89426341 -0.96921317 -392.62804 0 414700 -392.62804 -392.62804 -0.12244477 -0.15808064 -0.13181407 -0.077439589 -392.62804 0 414800 -392.62804 -392.62804 0.0069524277 -0.018031947 -0.0028460325 0.041735262 -392.62804 0 414895 -392.62804 -392.62804 -0.0022540803 -0.004735407 -0.0036363466 0.0016095125 -392.62804 0 Loop time of 0.289268 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.627225032 -392.628042327 -392.628042327 Force two-norm initial, final = 0.343756 8.09019e-06 Force max component initial, final = 0.32882 5.70796e-06 Final line search alpha, max atom move = 1 5.70796e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23148 | 0.23148 | 0.23148 | 0.0 | 80.02 Neigh | 0.018385 | 0.018385 | 0.018385 | 0.0 | 6.36 Comm | 0.0098658 | 0.0098658 | 0.0098658 | 0.0 | 3.41 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.12 Other | | 0.02911 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414895 -392.6104 -392.6104 75.564629 9.5527049 32.295226 184.84596 -392.6104 0 414900 -392.61066 -392.61066 -89.071201 -95.67949 -128.66483 -42.869278 -392.61066 0 415000 -392.61079 -392.61079 1.3668532 2.4881778 1.3422996 0.27008203 -392.61079 0 415100 -392.61079 -392.61079 0.096930652 -0.069803468 0.053680639 0.30691479 -392.61079 0 415200 -392.61079 -392.61079 0.035930768 -0.042525764 0.086707004 0.063611064 -392.61079 0 415245 -392.61079 -392.61079 -0.032737142 -0.031474433 -0.024274858 -0.042462134 -392.61079 0 Loop time of 0.20787 on 1 procs for 350 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.610399851 -392.610786334 -392.610786334 Force two-norm initial, final = 0.234403 0.000103881 Force max component initial, final = 0.222804 5.11818e-05 Final line search alpha, max atom move = 1 5.11818e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17202 | 0.17202 | 0.17202 | 0.0 | 82.75 Neigh | 0.0082984 | 0.0082984 | 0.0082984 | 0.0 | 3.99 Comm | 0.0068946 | 0.0068946 | 0.0068946 | 0.0 | 3.32 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.04 Modify | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.12 Other | | 0.02033 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415245 -392.60236 -392.60236 35.724312 1.2491684 16.629163 89.294605 -392.60236 0 415300 -392.60245 -392.60245 0.77013519 -0.40289328 1.2481426 1.4651562 -392.60245 0 415400 -392.60245 -392.60245 0.26223253 1.1480134 -1.1073441 0.74602831 -392.60245 0 415500 -392.60245 -392.60245 0.69418216 1.2435434 0.16743502 0.67156805 -392.60245 0 415600 -392.60245 -392.60245 -0.11493342 -0.10783599 -0.12096267 -0.11600158 -392.60245 0 415700 -392.60245 -392.60245 -0.014179002 -0.055471021 0.015365907 -0.0024318913 -392.60245 0 415800 -392.60245 -392.60245 -3.672801e-05 -8.8564638e-05 2.7095292e-05 -4.8714685e-05 -392.60245 0 415900 -392.60245 -392.60245 -7.7203111e-06 2.6737607e-05 -1.9640279e-05 -3.0258261e-05 -392.60245 0 416000 -392.60245 -392.60245 -3.0928828e-07 -4.1128529e-07 7.3177074e-07 -1.2483503e-06 -392.60245 0 416065 -392.60245 -392.60245 1.4786681e-09 6.7524144e-10 1.9874849e-09 1.7732779e-09 -392.60245 0 Loop time of 0.523304 on 1 procs for 820 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.602359242 -392.602455 -392.602455 Force two-norm initial, final = 0.113445 1.16175e-11 Force max component initial, final = 0.107644 3.11212e-12 Final line search alpha, max atom move = 1 3.11212e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44392 | 0.44392 | 0.44392 | 0.0 | 84.83 Neigh | 0.006129 | 0.006129 | 0.006129 | 0.0 | 1.17 Comm | 0.016939 | 0.016939 | 0.016939 | 0.0 | 3.24 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.14 Other | | 0.05541 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416065 -392.60229 -392.60229 -2.8046047 0.5701255 -5.7775756 -3.206364 -392.60229 0 416100 -392.60229 -392.60229 0.47934142 0.60185548 0.58474726 0.2514215 -392.60229 0 416200 -392.6023 -392.6023 0.11541584 0.61816445 -0.11596556 -0.15595136 -392.6023 0 416300 -392.6023 -392.6023 0.040751531 0.0061857379 0.1490991 -0.033030246 -392.6023 0 416400 -392.6023 -392.6023 0.0057825888 0.013240275 0.016984962 -0.012877471 -392.6023 0 416500 -392.6023 -392.6023 3.4381723e-05 0.0013366528 -0.0017000994 0.00046659177 -392.6023 0 416546 -392.6023 -392.6023 1.3304813e-05 3.0376672e-06 2.7778672e-05 9.0980987e-06 -392.6023 0 Loop time of 0.300007 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.602287486 -392.602295106 -392.602295106 Force two-norm initial, final = 0.011763 6.25271e-08 Force max component initial, final = 0.00696527 3.34891e-08 Final line search alpha, max atom move = 1 3.34891e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25755 | 0.25755 | 0.25755 | 0.0 | 85.85 Neigh | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.20 Comm | 0.0094473 | 0.0094473 | 0.0094473 | 0.0 | 3.15 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.14 Other | | 0.03192 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416546 -392.61042 -392.61042 -42.379364 -3.5049061 -26.963169 -96.670019 -392.61042 0 416600 -392.61055 -392.61055 -0.1887997 -0.46621821 -0.42592071 0.32573983 -392.61055 0 416700 -392.61055 -392.61055 0.19262288 0.24808484 0.20399087 0.12579292 -392.61055 0 416800 -392.61055 -392.61055 0.0013229336 0.0026765598 -7.7541081e-05 0.0013697821 -392.61055 0 416900 -392.61055 -392.61055 1.1483085e-06 -2.7018699e-05 -1.475174e-05 4.5215365e-05 -392.61055 0 417000 -392.61055 -392.61055 2.8645164e-09 8.503579e-08 -1.1500521e-07 3.8562968e-08 -392.61055 0 417018 -392.61055 -392.61055 4.3698663e-07 4.7714218e-07 4.3748506e-07 3.9633266e-07 -392.61055 0 Loop time of 0.301775 on 1 procs for 472 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.61041862 -392.61055377 -392.61055377 Force two-norm initial, final = 0.125986 9.15707e-10 Force max component initial, final = 0.116542 5.75177e-10 Final line search alpha, max atom move = 1 5.75177e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.253 | 0.253 | 0.253 | 0.0 | 83.84 Neigh | 0.007231 | 0.007231 | 0.007231 | 0.0 | 2.40 Comm | 0.0097904 | 0.0097904 | 0.0097904 | 0.0 | 3.24 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.05 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.16 Other | | 0.03114 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417018 -392.62779 -392.62779 -76.361195 -7.0297013 -37.137935 -184.91595 -392.62779 0 417100 -392.62824 -392.62824 2.345181 1.5596509 2.4874736 2.9884184 -392.62824 0 417200 -392.62825 -392.62825 -0.61638441 -0.86359212 -0.98082479 -0.004736325 -392.62825 0 417300 -392.62825 -392.62825 0.06846655 -0.91101786 0.78570432 0.33071319 -392.62825 0 417400 -392.62825 -392.62825 -0.0079007104 0.093934001 -0.076248816 -0.041387317 -392.62825 0 417500 -392.62825 -392.62825 -1.0570905e-05 -0.0015510261 0.0016267719 -0.00010745845 -392.62825 0 417600 -392.62825 -392.62825 1.1337167e-06 2.431408e-06 2.1788292e-06 -1.2090869e-06 -392.62825 0 417700 -392.62825 -392.62825 1.7653281e-08 -3.3038208e-07 -2.5033356e-07 6.3367549e-07 -392.62825 0 417744 -392.62825 -392.62825 -2.1477838e-09 -1.9087959e-08 -3.2376511e-08 4.5021119e-08 -392.62825 0 Loop time of 0.455155 on 1 procs for 726 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.627785293 -392.628246244 -392.628246244 Force two-norm initial, final = 0.236155 7.08923e-11 Force max component initial, final = 0.222911 5.42717e-11 Final line search alpha, max atom move = 1 5.42717e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37327 | 0.37327 | 0.37327 | 0.0 | 82.01 Neigh | 0.019505 | 0.019505 | 0.019505 | 0.0 | 4.29 Comm | 0.015879 | 0.015879 | 0.015879 | 0.0 | 3.49 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.13 Other | | 0.04576 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417744 -392.65494 -392.65494 -94.008309 14.595092 -39.847247 -256.77277 -392.65494 0 417800 -392.65581 -392.65581 -12.643785 -16.98066 -7.2799618 -13.670732 -392.65581 0 417900 -392.65584 -392.65584 0.63428145 -0.73930729 1.731543 0.91060862 -392.65584 0 418000 -392.65584 -392.65584 0.4061432 1.1194166 -0.039393324 0.13840639 -392.65584 0 418100 -392.65584 -392.65584 0.12271885 0.24724763 -0.4093955 0.53030442 -392.65584 0 418200 -392.65584 -392.65584 0.00070709116 -0.0034346097 0.0035079092 0.002047974 -392.65584 0 418300 -392.65584 -392.65584 0.00018803984 0.0001172435 0.00022402224 0.00022285378 -392.65584 0 418400 -392.65584 -392.65584 1.465408e-06 5.8054443e-07 9.5941041e-07 2.8562693e-06 -392.65584 0 418500 -392.65584 -392.65584 1.8877328e-09 -1.7407076e-08 3.6579416e-08 -1.3509142e-08 -392.65584 0 418523 -392.65584 -392.65584 -1.0438363e-08 3.1925541e-08 -2.1732527e-09 -6.1067379e-08 -392.65584 0 Loop time of 0.466696 on 1 procs for 779 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 = -392.65494351 -392.655835773 -392.655835773 Force two-norm initial, final = 0.325697 8.34879e-11 Force max component initial, final = 0.309488 7.36066e-11 Final line search alpha, max atom move = 1 7.36066e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38412 | 0.38412 | 0.38412 | 0.0 | 82.31 Neigh | 0.020093 | 0.020093 | 0.020093 | 0.0 | 4.31 Comm | 0.015669 | 0.015669 | 0.015669 | 0.0 | 3.36 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.14 Other | | 0.04602 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418523 -392.69132 -392.69132 -98.018931 61.085459 -42.149538 -312.99271 -392.69132 0 418600 -392.69264 -392.69264 5.4898602 14.828003 2.7810425 -1.1394654 -392.69264 0 418700 -392.69267 -392.69267 0.99534836 0.12618464 0.95983974 1.9000207 -392.69267 0 418800 -392.69267 -392.69267 0.068320214 0.26532526 0.028016939 -0.08838156 -392.69267 0 418900 -392.69267 -392.69267 0.050153611 0.053002161 0.042770809 0.054687862 -392.69267 0 419000 -392.69267 -392.69267 9.3487067e-06 -0.00011823038 0.00013038439 1.5892106e-05 -392.69267 0 419100 -392.69267 -392.69267 2.7878204e-07 7.4935739e-07 -2.8992758e-07 3.769163e-07 -392.69267 0 419157 -392.69267 -392.69267 -2.4769979e-08 -3.9047898e-08 -1.4345823e-08 -2.0916217e-08 -392.69267 0 Loop time of 0.383827 on 1 procs for 634 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 = -392.691323514 -392.692667381 -392.692667381 Force two-norm initial, final = 0.402228 5.64422e-11 Force max component initial, final = 0.377181 4.70416e-11 Final line search alpha, max atom move = 1 4.70416e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30783 | 0.30783 | 0.30783 | 0.0 | 80.20 Neigh | 0.025563 | 0.025563 | 0.025563 | 0.0 | 6.66 Comm | 0.013142 | 0.013142 | 0.013142 | 0.0 | 3.42 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.13 Other | | 0.0367 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419157 -392.73517 -392.73517 -99.072405 107.5844 -47.104142 -357.69747 -392.73517 0 419200 -392.73689 -392.73689 6.4747282 11.545281 3.8798855 3.9990176 -392.73689 0 419300 -392.73696 -392.73696 -1.9644312 -5.6990805 3.0339388 -3.2281519 -392.73696 0 419400 -392.73696 -392.73696 0.29206566 0.91031857 0.1119619 -0.14608349 -392.73696 0 419500 -392.73696 -392.73696 -0.26262144 -0.031226888 -0.49493818 -0.26169925 -392.73696 0 419600 -392.73696 -392.73696 9.1200893e-05 0.002393036 -0.0019233791 -0.00019605421 -392.73696 0 419700 -392.73696 -392.73696 -1.2955767e-05 -0.00031424687 0.00027308845 2.2911182e-06 -392.73696 0 419800 -392.73696 -392.73696 1.9215493e-06 -2.1967008e-06 3.0173179e-06 4.9440309e-06 -392.73696 0 419877 -392.73696 -392.73696 -7.3333707e-08 -6.777513e-08 -7.5920398e-08 -7.6305592e-08 -392.73696 0 Loop time of 0.44317 on 1 procs for 720 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 = -392.735169745 -392.736955914 -392.736955914 Force two-norm initial, final = 0.470103 1.76655e-10 Force max component initial, final = 0.430969 9.19475e-11 Final line search alpha, max atom move = 1 9.19475e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36517 | 0.36517 | 0.36517 | 0.0 | 82.40 Neigh | 0.017168 | 0.017168 | 0.017168 | 0.0 | 3.87 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 3.36 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.14 Other | | 0.0452 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419877 -392.78457 -392.78457 -117.55388 107.5506 -55.136755 -405.07549 -392.78457 0 419900 -392.78666 -392.78666 -78.639719 7.6672323 -84.323056 -159.26333 -392.78666 0 420000 -392.78689 -392.78689 1.7218565 1.9062315 1.0827595 2.1765784 -392.78689 0 420100 -392.78689 -392.78689 -0.09267444 -0.26943817 0.4569093 -0.46549445 -392.78689 0 420200 -392.78689 -392.78689 -0.46035432 -0.43155323 -0.48258928 -0.46692045 -392.78689 0 420289 -392.78689 -392.78689 0.005377704 -0.023244013 0.03128994 0.0080871847 -392.78689 0 Loop time of 0.263833 on 1 procs for 412 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.784572184 -392.786888531 -392.786888531 Force two-norm initial, final = 0.528019 4.80524e-05 Force max component initial, final = 0.487953 3.76851e-05 Final line search alpha, max atom move = 1 3.76851e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21138 | 0.21138 | 0.21138 | 0.0 | 80.12 Neigh | 0.016825 | 0.016825 | 0.016825 | 0.0 | 6.38 Comm | 0.0091727 | 0.0091727 | 0.0091727 | 0.0 | 3.48 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.13 Other | | 0.02604 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420289 -392.83863 -392.83863 -146.88523 74.915754 -60.385616 -455.18583 -392.83863 0 420300 -392.84075 -392.84075 -143.04878 -374.41592 -49.634642 -5.0957718 -392.84075 0 420400 -392.84147 -392.84147 1.0678718 3.3209681 -5.6380557 5.520703 -392.84147 0 420500 -392.84149 -392.84149 0.85996903 0.59230736 0.9029874 1.0846123 -392.84149 0 420600 -392.84149 -392.84149 0.31460751 0.17454691 -0.12099222 0.89026785 -392.84149 0 420700 -392.84149 -392.84149 0.080561272 0.10891591 0.22411216 -0.091344255 -392.84149 0 420800 -392.84149 -392.84149 0.022028115 0.017239803 0.033609445 0.015235099 -392.84149 0 420900 -392.84149 -392.84149 0.0051011212 0.0037016723 0.0050278245 0.0065738667 -392.84149 0 421000 -392.84149 -392.84149 0.00031427091 0.00062837887 1.3209383e-05 0.00030122448 -392.84149 0 421100 -392.84149 -392.84149 1.8961174e-08 -6.3185798e-08 1.0150711e-07 1.8562208e-08 -392.84149 0 421180 -392.84149 -392.84149 -4.8638591e-10 -1.5469251e-09 -5.5476526e-10 6.4253263e-10 -392.84149 0 Loop time of 0.543323 on 1 procs for 891 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 = -392.838628063 -392.841487032 -392.841487032 Force two-norm initial, final = 0.581008 2.54196e-12 Force max component initial, final = 0.548186 1.86211e-12 Final line search alpha, max atom move = 1 1.86211e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44316 | 0.44316 | 0.44316 | 0.0 | 81.57 Neigh | 0.027315 | 0.027315 | 0.027315 | 0.0 | 5.03 Comm | 0.018296 | 0.018296 | 0.018296 | 0.0 | 3.37 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.13 Other | | 0.05369 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421180 -392.89511 -392.89511 -148.06133 81.512083 -58.586688 -467.10939 -392.89511 0 421200 -392.89764 -392.89764 -0.97254176 -8.8283587 -2.2585317 8.169265 -392.89764 0 421300 -392.89801 -392.89801 -20.475767 -24.534137 -18.107818 -18.785346 -392.89801 0 421400 -392.89802 -392.89802 0.84604525 1.4238806 0.87412428 0.24013083 -392.89802 0 421500 -392.89802 -392.89802 0.072143876 0.009442018 0.189924 0.017065606 -392.89802 0 421600 -392.89802 -392.89802 0.18055424 0.16316525 0.29644454 0.082052932 -392.89802 0 421700 -392.89802 -392.89802 0.026928261 0.029790898 0.039210848 0.011783037 -392.89802 0 421800 -392.89802 -392.89802 0.023842577 0.023309403 0.01692786 0.031290469 -392.89802 0 421900 -392.89802 -392.89802 0.0065446292 -0.023903194 0.10076169 -0.057224608 -392.89802 0 422000 -392.89802 -392.89802 1.5875908e-05 -2.9012511e-05 5.5063353e-05 2.1576881e-05 -392.89802 0 422100 -392.89802 -392.89802 -9.0792834e-09 1.5084828e-07 -1.9858961e-07 2.0503484e-08 -392.89802 0 422126 -392.89802 -392.89802 -4.2783795e-09 -2.9455602e-09 -2.7257936e-09 -7.1637848e-09 -392.89802 0 Loop time of 0.557409 on 1 procs for 946 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.895114402 -392.898020767 -392.898020767 Force two-norm initial, final = 0.595574 2.33383e-11 Force max component initial, final = 0.562388 8.62649e-12 Final line search alpha, max atom move = 1 8.62649e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45458 | 0.45458 | 0.45458 | 0.0 | 81.55 Neigh | 0.028548 | 0.028548 | 0.028548 | 0.0 | 5.12 Comm | 0.018881 | 0.018881 | 0.018881 | 0.0 | 3.39 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.13 Other | | 0.05448 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422126 -392.94868 -392.94868 -126.78496 96.184674 -49.409592 -427.12997 -392.94868 0 422200 -392.95096 -392.95096 14.565381 14.596349 6.8397323 22.260063 -392.95096 0 422300 -392.95104 -392.95104 6.6292328 8.7886615 10.445474 0.65356335 -392.95104 0 422400 -392.95105 -392.95105 0.53740884 0.98175468 0.89939622 -0.2689244 -392.95105 0 422500 -392.95105 -392.95105 0.35748543 0.3945222 -0.015806572 0.69374067 -392.95105 0 422600 -392.95105 -392.95105 -0.035226342 0.034638345 0.047812127 -0.1881295 -392.95105 0 422700 -392.95105 -392.95105 0.0085391379 -0.026941983 -0.094754104 0.1473135 -392.95105 0 422800 -392.95105 -392.95105 0.051294248 0.068812592 0.12103782 -0.035967667 -392.95105 0 422900 -392.95105 -392.95105 -0.0083025578 -0.0059688081 -0.0097756805 -0.0091631847 -392.95105 0 423000 -392.95105 -392.95105 1.9902076e-05 -3.7136932e-05 -4.0372964e-05 0.00013721612 -392.95105 0 423100 -392.95105 -392.95105 1.1892783e-08 -5.4634356e-08 -4.9106176e-08 1.3941888e-07 -392.95105 0 423107 -392.95105 -392.95105 -8.3884331e-10 -2.4384926e-08 -2.1262763e-09 2.3994672e-08 -392.95105 0 Loop time of 0.626265 on 1 procs for 981 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.948682518 -392.951047369 -392.951047369 Force two-norm initial, final = 0.548478 8.66969e-11 Force max component initial, final = 0.514116 2.93374e-11 Final line search alpha, max atom move = 1 2.93374e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50094 | 0.50094 | 0.50094 | 0.0 | 79.99 Neigh | 0.039951 | 0.039951 | 0.039951 | 0.0 | 6.38 Comm | 0.021792 | 0.021792 | 0.021792 | 0.0 | 3.48 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.14 Other | | 0.0625 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423107 -392.99229 -392.99229 -93.115456 92.734495 -36.233192 -335.84767 -392.99229 0 423200 -392.99373 -392.99373 1.1130434 2.3448392 -1.144759 2.1390499 -392.99373 0 423300 -392.99373 -392.99373 -0.00075878396 -0.1197988 0.17718757 -0.059665123 -392.99373 0 423400 -392.99373 -392.99373 0.11748753 0.11099903 0.12371786 0.1177457 -392.99373 0 423486 -392.99373 -392.99373 -0.0026075564 -0.0025791427 -0.0020962884 -0.0031472381 -392.99373 0 Loop time of 0.234597 on 1 procs for 379 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 = -392.992294835 -392.993734341 -392.993734341 Force two-norm initial, final = 0.435752 5.53429e-06 Force max component initial, final = 0.404157 3.78801e-06 Final line search alpha, max atom move = 1 3.78801e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18912 | 0.18912 | 0.18912 | 0.0 | 80.62 Neigh | 0.013745 | 0.013745 | 0.013745 | 0.0 | 5.86 Comm | 0.0081329 | 0.0081329 | 0.0081329 | 0.0 | 3.47 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.14 Other | | 0.02322 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423486 -393.01965 -393.01965 -61.129166 46.931768 -22.769615 -207.54965 -393.01965 0 423500 -393.02012 -393.02012 -46.808956 -52.082487 -46.42143 -41.922952 -393.02012 0 423600 -393.0202 -393.0202 -1.0083038 -3.3112894 0.64866845 -0.36229038 -393.0202 0 423700 -393.0202 -393.0202 1.4827768 0.50245306 2.6560159 1.2898615 -393.0202 0 423800 -393.0202 -393.0202 -0.29904377 -0.78283559 -0.96447838 0.85018267 -393.0202 0 423900 -393.0202 -393.0202 0.0016334742 0.021032977 -0.048576001 0.032443446 -393.0202 0 423984 -393.0202 -393.0202 -0.0049082543 -0.0054868378 -0.0053213588 -0.0039165663 -393.0202 0 Loop time of 0.322821 on 1 procs for 498 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 = -393.019650211 -393.020203497 -393.020203497 Force two-norm initial, final = 0.266744 1.03391e-05 Force max component initial, final = 0.249727 6.60039e-06 Final line search alpha, max atom move = 1 6.60039e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26333 | 0.26333 | 0.26333 | 0.0 | 81.57 Neigh | 0.014477 | 0.014477 | 0.014477 | 0.0 | 4.48 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 3.39 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.04 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.14 Other | | 0.03348 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423984 -393.02692 -393.02692 -11.915293 4.617061 -0.060751285 -40.302189 -393.02692 0 424000 -393.02696 -393.02696 2.9283716 -0.76405814 6.002607 3.546566 -393.02696 0 424100 -393.02697 -393.02697 0.80200152 0.0032203175 1.4993306 0.90345365 -393.02697 0 424200 -393.02697 -393.02697 -0.32312265 -0.96592492 -0.044129647 0.040686609 -393.02697 0 424300 -393.02697 -393.02697 -0.076376978 -0.13415894 -0.26789892 0.17292693 -393.02697 0 424400 -393.02697 -393.02697 0.011960934 0.017138286 -0.0249376 0.043682116 -393.02697 0 424500 -393.02697 -393.02697 -4.8287876e-06 -6.2634962e-05 -0.00015690408 0.00020505268 -393.02697 0 424600 -393.02697 -393.02697 3.7033635e-06 -1.295786e-05 2.8148734e-05 -4.080783e-06 -393.02697 0 424700 -393.02697 -393.02697 1.8703112e-06 1.9066652e-06 1.8792295e-06 1.8250387e-06 -393.02697 0 424791 -393.02697 -393.02697 1.2006529e-09 -1.3089787e-10 2.2655684e-09 1.4672883e-09 -393.02697 0 Loop time of 0.468898 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026920082 -393.026972597 -393.026972597 Force two-norm initial, final = 0.0534889 4.37908e-12 Force max component initial, final = 0.0484879 2.72568e-12 Final line search alpha, max atom move = 1 2.72568e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39953 | 0.39953 | 0.39953 | 0.0 | 85.21 Neigh | 0.0037255 | 0.0037255 | 0.0037255 | 0.0 | 0.79 Comm | 0.015162 | 0.015162 | 0.015162 | 0.0 | 3.23 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.14 Other | | 0.04967 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13218 Ave neighs/atom = 113.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424791 -393.0129 -393.0129 44.292309 -32.265619 25.687281 139.45527 -393.0129 0 424800 -393.01308 -393.01308 35.026012 -26.273352 94.772064 36.579324 -393.01308 0 424900 -393.01314 -393.01314 -1.0845104 -0.79292839 -1.6502892 -0.81031351 -393.01314 0 425000 -393.01314 -393.01314 -0.53878948 0.088756418 -0.66533694 -1.0397879 -393.01314 0 425100 -393.01314 -393.01314 -0.58607258 -1.0021656 -0.16424765 -0.59180455 -393.01314 0 425200 -393.01315 -393.01315 -0.037296542 0.4595633 -0.31282229 -0.25863063 -393.01315 0 425300 -393.01315 -393.01315 0.024094723 0.036411135 -0.001230101 0.037103135 -393.01315 0 425337 -393.01315 -393.01315 2.2430443e-06 -8.6555313e-05 -0.00025345522 0.00034673966 -393.01315 0 Loop time of 0.342866 on 1 procs for 546 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.012895123 -393.013145288 -393.013145288 Force two-norm initial, final = 0.181464 1.91558e-06 Force max component initial, final = 0.167777 4.17134e-07 Final line search alpha, max atom move = 1 4.17134e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28423 | 0.28423 | 0.28423 | 0.0 | 82.90 Neigh | 0.010434 | 0.010434 | 0.010434 | 0.0 | 3.04 Comm | 0.011507 | 0.011507 | 0.011507 | 0.0 | 3.36 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.14 Other | | 0.03612 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425337 -392.97982 -392.97982 81.399276 -88.945434 39.158502 293.98476 -392.97982 0 425400 -392.98078 -392.98078 -7.5851148 -1.9502803 -28.889456 8.0843922 -392.98078 0 425500 -392.98081 -392.98081 0.28413398 0.1211351 0.27712095 0.45414587 -392.98081 0 425600 -392.98081 -392.98081 0.14533629 0.11508228 0.31216167 0.0087649124 -392.98081 0 425700 -392.98081 -392.98081 0.40788391 0.36148939 0.66930769 0.19285466 -392.98081 0 425800 -392.98081 -392.98081 -0.0049234999 -0.0080405016 0.00032019585 -0.007050194 -392.98081 0 425900 -392.98081 -392.98081 -0.014233902 -0.027795978 -0.012145386 -0.0027603422 -392.98081 0 426000 -392.98081 -392.98081 -0.0034467709 -0.0013195519 -0.0054327863 -0.0035879746 -392.98081 0 426100 -392.98081 -392.98081 -8.7595529e-05 -9.1497493e-05 -9.0230135e-05 -8.1058958e-05 -392.98081 0 426200 -392.98081 -392.98081 5.3372394e-09 4.1425884e-08 1.490798e-08 -4.0322147e-08 -392.98081 0 426241 -392.98081 -392.98081 -1.0794454e-08 -1.5104741e-08 -8.4777265e-09 -8.8008961e-09 -392.98081 0 Loop time of 0.522677 on 1 procs for 904 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.979821545 -392.98081378 -392.98081378 Force two-norm initial, final = 0.384853 2.58668e-11 Force max component initial, final = 0.353711 1.81791e-11 Final line search alpha, max atom move = 1 1.81791e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4374 | 0.4374 | 0.4374 | 0.0 | 83.69 Neigh | 0.014138 | 0.014138 | 0.014138 | 0.0 | 2.70 Comm | 0.01721 | 0.01721 | 0.01721 | 0.0 | 3.29 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.13 Other | | 0.05309 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426241 -392.93258 -392.93258 116.3548 -119.26369 50.35162 417.97648 -392.93258 0 426300 -392.93446 -392.93446 -1.0196223 -2.9690388 2.852673 -2.9425009 -392.93446 0 426400 -392.93452 -392.93452 -3.2227274 2.5025163 -9.8188965 -2.351802 -392.93452 0 426500 -392.93453 -392.93453 -0.95399398 -1.470917 -0.58478712 -0.80627782 -392.93453 0 426600 -392.93453 -392.93453 -0.013365667 0.023903813 -0.005253092 -0.058747721 -392.93453 0 426700 -392.93453 -392.93453 0.11972908 0.42689287 0.06070447 -0.1284101 -392.93453 0 426800 -392.93453 -392.93453 -0.001172414 -0.00199079 -0.0011332166 -0.00039323528 -392.93453 0 426845 -392.93453 -392.93453 -0.0018718479 -0.0010299341 -0.001494679 -0.0030909307 -392.93453 0 Loop time of 0.383157 on 1 procs for 604 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.932577036 -392.934526586 -392.934526586 Force two-norm initial, final = 0.543819 4.40735e-06 Force max component initial, final = 0.502949 3.71861e-06 Final line search alpha, max atom move = 1 3.71861e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30655 | 0.30655 | 0.30655 | 0.0 | 80.01 Neigh | 0.025336 | 0.025336 | 0.025336 | 0.0 | 6.61 Comm | 0.013247 | 0.013247 | 0.013247 | 0.0 | 3.46 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.13 Other | | 0.03744 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426845 -392.87809 -392.87809 152.49777 -110.39804 63.517089 504.37425 -392.87809 0 426900 -392.88079 -392.88079 39.85314 17.528348 62.197465 39.833608 -392.88079 0 427000 -392.88086 -392.88086 -8.4828738 -6.5123078 -10.049419 -8.8868944 -392.88086 0 427100 -392.88087 -392.88087 -2.7002158 -1.9478726 -2.2914989 -3.861276 -392.88087 0 427200 -392.88087 -392.88087 -0.046405507 -0.082567302 0.035151729 -0.091800949 -392.88087 0 427300 -392.88087 -392.88087 0.0085795862 0.0095386613 0.0079639515 0.0082361458 -392.88087 0 427400 -392.88087 -392.88087 3.5834065e-06 0.00012231315 -3.5020424e-05 -7.6542504e-05 -392.88087 0 427500 -392.88087 -392.88087 9.2693728e-07 1.7104718e-07 3.8866089e-06 -1.2768442e-06 -392.88087 0 427583 -392.88087 -392.88087 -2.1506469e-09 -1.9211715e-09 -2.1667385e-09 -2.3640307e-09 -392.88087 0 Loop time of 0.486275 on 1 procs for 738 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 = -392.878092694 -392.880868051 -392.880868051 Force two-norm initial, final = 0.646817 1.59546e-11 Force max component initial, final = 0.607013 3.05601e-12 Final line search alpha, max atom move = 1 3.05601e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39454 | 0.39454 | 0.39454 | 0.0 | 81.14 Neigh | 0.024325 | 0.024325 | 0.024325 | 0.0 | 5.00 Comm | 0.016485 | 0.016485 | 0.016485 | 0.0 | 3.39 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.14 Other | | 0.05014 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13174 ave 13174 max 13174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13174 Ave neighs/atom = 113.569 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427583 -392.84728 -392.84728 100.58006 37.445999 -25.221462 289.51566 -392.84728 0 427600 -392.84813 -392.84813 -21.996217 -11.983887 -3.1343912 -50.870372 -392.84813 0 427700 -392.84826 -392.84826 -0.30704393 -0.93835522 1.4363816 -1.4191582 -392.84826 0 427800 -392.84826 -392.84826 -0.17043276 -0.26919999 -0.072928042 -0.16917024 -392.84826 0 427900 -392.84826 -392.84826 -0.043224273 0.046613994 -0.059289526 -0.11699729 -392.84826 0 428000 -392.84826 -392.84826 -0.010849144 -0.074636152 0.028565016 0.013523703 -392.84826 0 428100 -392.84826 -392.84826 -0.00016439912 -0.00018564978 -0.00025234795 -5.5199632e-05 -392.84826 0 428200 -392.84826 -392.84826 -3.2963352e-06 -2.3585511e-06 -3.6517779e-06 -3.8786767e-06 -392.84826 0 428254 -392.84826 -392.84826 3.4828915e-06 -5.2545044e-06 1.1617039e-05 4.0861396e-06 -392.84826 0 Loop time of 0.403853 on 1 procs for 671 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 = -392.847278063 -392.848257818 -392.848257818 Force two-norm initial, final = 0.365709 1.61482e-08 Force max component initial, final = 0.348512 1.39874e-08 Final line search alpha, max atom move = 1 1.39874e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33585 | 0.33585 | 0.33585 | 0.0 | 83.16 Neigh | 0.01309 | 0.01309 | 0.01309 | 0.0 | 3.24 Comm | 0.013295 | 0.013295 | 0.013295 | 0.0 | 3.29 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.14 Other | | 0.04094 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13174 ave 13174 max 13174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13174 Ave neighs/atom = 113.569 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428254 -392.78792 -392.78792 186.54755 -76.646608 62.9231 573.36617 -392.78792 0 428300 -392.79132 -392.79132 -3.453095 19.538566 -16.421276 -13.476574 -392.79132 0 428400 -392.79144 -392.79144 -0.39330991 1.0961134 -1.0224366 -1.2536066 -392.79144 0 428500 -392.79145 -392.79145 -0.031744495 -0.027904249 -0.047162972 -0.020166263 -392.79145 0 428600 -392.79145 -392.79145 -0.00026237695 -0.0051824763 0.0075236687 -0.0031283232 -392.79145 0 428700 -392.79145 -392.79145 -1.1792945e-05 -8.5934747e-06 -8.9544765e-06 -1.7830885e-05 -392.79145 0 428767 -392.79145 -392.79145 -3.3397318e-08 -3.1514373e-08 -3.861654e-09 -6.4815928e-08 -392.79145 0 Loop time of 0.334899 on 1 procs for 513 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.78792208 -392.791445921 -392.791445921 Force two-norm initial, final = 0.723892 8.84972e-11 Force max component initial, final = 0.690313 7.80246e-11 Final line search alpha, max atom move = 1 7.80246e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26992 | 0.26992 | 0.26992 | 0.0 | 80.60 Neigh | 0.019077 | 0.019077 | 0.019077 | 0.0 | 5.70 Comm | 0.01159 | 0.01159 | 0.01159 | 0.0 | 3.46 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.14 Other | | 0.03376 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428767 -392.73614 -392.73614 169.03629 -92.619507 58.327238 541.40115 -392.73614 0 428800 -392.73898 -392.73898 -3.583684 -7.5232696 -5.5187361 2.2909535 -392.73898 0 428900 -392.7392 -392.7392 -0.17155649 -0.39100236 -0.11473313 -0.0089339813 -392.7392 0 429000 -392.7392 -392.7392 0.097183273 0.044160608 0.07144199 0.17594722 -392.7392 0 429100 -392.7392 -392.7392 0.018661236 0.11478254 0.043531999 -0.10233083 -392.7392 0 429189 -392.7392 -392.7392 -0.0013417319 -0.00082230541 -0.00026684217 -0.0029360483 -392.7392 0 Loop time of 0.256253 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.736136268 -392.739202762 -392.739202762 Force two-norm initial, final = 0.686385 1.43101e-05 Force max component initial, final = 0.652025 3.53546e-06 Final line search alpha, max atom move = 1 3.53546e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20296 | 0.20296 | 0.20296 | 0.0 | 79.20 Neigh | 0.019906 | 0.019906 | 0.019906 | 0.0 | 7.77 Comm | 0.0089269 | 0.0089269 | 0.0089269 | 0.0 | 3.48 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.13 Other | | 0.02404 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429189 -392.6903 -392.6903 133.43637 -113.2321 47.802025 465.73919 -392.6903 0 429200 -392.69216 -392.69216 -64.156723 -48.05713 -33.567268 -110.84577 -392.69216 0 429300 -392.69255 -392.69255 -0.92197636 -1.8772899 -1.3426253 0.45398614 -392.69255 0 429400 -392.69255 -392.69255 0.32519064 0.59680945 1.0799297 -0.70116722 -392.69255 0 429500 -392.69256 -392.69256 0.17658464 -0.023877448 0.23219747 0.32143389 -392.69256 0 429600 -392.69256 -392.69256 -0.04635003 0.027193334 -0.1611317 -0.0051117247 -392.69256 0 429700 -392.69256 -392.69256 -0.21509031 -0.34243552 -0.11654769 -0.18628772 -392.69256 0 429800 -392.69256 -392.69256 -0.022616932 -0.037952303 -0.0095071933 -0.020391299 -392.69256 0 429900 -392.69256 -392.69256 -0.001355823 0.0058443586 -0.0064145658 -0.0034972619 -392.69256 0 430000 -392.69256 -392.69256 -3.5463067e-05 -2.6912271e-05 -4.0530535e-05 -3.8946395e-05 -392.69256 0 430100 -392.69256 -392.69256 2.8852073e-09 1.3684977e-08 -2.0897253e-09 -2.9396293e-09 -392.69256 0 430134 -392.69256 -392.69256 6.3386408e-08 3.7419779e-08 1.3883028e-07 1.3909164e-08 -392.69256 0 Loop time of 0.569677 on 1 procs for 945 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.690300563 -392.692555324 -392.692555324 Force two-norm initial, final = 0.598324 1.74945e-10 Force max component initial, final = 0.561058 1.67271e-10 Final line search alpha, max atom move = 1 1.67271e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47356 | 0.47356 | 0.47356 | 0.0 | 83.13 Neigh | 0.019348 | 0.019348 | 0.019348 | 0.0 | 3.40 Comm | 0.018733 | 0.018733 | 0.018733 | 0.0 | 3.29 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.14 Other | | 0.05707 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430134 -392.65112 -392.65112 116.71991 -75.317216 38.976287 386.50065 -392.65112 0 430200 -392.65269 -392.65269 1.0305837 -0.225441 3.9418023 -0.62461026 -392.65269 0 430300 -392.65271 -392.65271 -0.13610758 -0.24537161 0.019949292 -0.1829004 -392.65271 0 430400 -392.65271 -392.65271 -0.13441355 0.29118521 0.0021511449 -0.69657701 -392.65271 0 430500 -392.65271 -392.65271 -0.015640341 -0.35093294 -0.080626871 0.38463879 -392.65271 0 430561 -392.65271 -392.65271 -0.0017245516 -0.056410905 0.075800076 -0.024562826 -392.65271 0 Loop time of 0.272814 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.651123478 -392.652711069 -392.652711069 Force two-norm initial, final = 0.492608 0.000127566 Force max component initial, final = 0.465705 9.13482e-05 Final line search alpha, max atom move = 1 9.13482e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21945 | 0.21945 | 0.21945 | 0.0 | 80.44 Neigh | 0.017106 | 0.017106 | 0.017106 | 0.0 | 6.27 Comm | 0.0093577 | 0.0093577 | 0.0093577 | 0.0 | 3.43 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.12 Other | | 0.02651 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430561 -392.62038 -392.62038 106.61233 -24.231806 33.748039 310.32076 -392.62038 0 430600 -392.62138 -392.62138 -16.024191 -9.5316648 -15.831386 -22.709522 -392.62138 0 430700 -392.62143 -392.62143 2.0801925 2.6573646 1.7872099 1.7960031 -392.62143 0 430800 -392.62143 -392.62143 0.34741886 0.27543341 0.67754198 0.089281192 -392.62143 0 430900 -392.62143 -392.62143 -1.4018601 -1.7937889 -1.2958127 -1.1159788 -392.62143 0 431000 -392.62143 -392.62143 -0.00098437386 -0.00030391441 0.00010190649 -0.0027511136 -392.62143 0 431100 -392.62143 -392.62143 -0.0016184082 0.0010470639 -0.0035206702 -0.0023816184 -392.62143 0 431145 -392.62143 -392.62143 8.6926123e-05 6.443339e-05 0.00026435488 -6.8009904e-05 -392.62143 0 Loop time of 0.350248 on 1 procs for 584 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 = -392.62038186 -392.621429873 -392.621429873 Force two-norm initial, final = 0.390558 1.28437e-06 Force max component initial, final = 0.373986 3.18642e-07 Final line search alpha, max atom move = 1 3.18642e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28725 | 0.28725 | 0.28725 | 0.0 | 82.01 Neigh | 0.016684 | 0.016684 | 0.016684 | 0.0 | 4.76 Comm | 0.011706 | 0.011706 | 0.011706 | 0.0 | 3.34 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.14 Other | | 0.03404 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431145 -392.59908 -392.59908 86.302412 4.1990087 28.570846 226.13738 -392.59908 0 431200 -392.59963 -392.59963 1.4236545 -0.45731854 3.6841486 1.0441334 -392.59963 0 431300 -392.59965 -392.59965 0.32115169 0.011489819 0.1992608 0.75270446 -392.59965 0 431400 -392.59965 -392.59965 0.53984588 0.20844034 0.65865763 0.75243967 -392.59965 0 431500 -392.59965 -392.59965 0.0075416127 -0.036069145 -0.0036501469 0.06234413 -392.59965 0 431600 -392.59965 -392.59965 0.1098954 0.15934586 0.1235309 0.046809457 -392.59965 0 431700 -392.59965 -392.59965 0.00017575001 0.0014327873 -0.003994436 0.0030888988 -392.59965 0 431800 -392.59965 -392.59965 -2.8511916e-05 -4.878796e-05 -3.7752159e-05 1.0043697e-06 -392.59965 0 431900 -392.59965 -392.59965 -4.8248321e-09 -9.4112955e-08 -7.10679e-08 1.5070636e-07 -392.59965 0 431920 -392.59965 -392.59965 -5.7979726e-09 -3.0007205e-08 1.6257822e-08 -3.6445345e-09 -392.59965 0 Loop time of 0.455589 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.599076414 -392.599647197 -392.599647197 Force two-norm initial, final = 0.284588 4.67943e-11 Force max component initial, final = 0.272579 3.61752e-11 Final line search alpha, max atom move = 1 3.61752e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38369 | 0.38369 | 0.38369 | 0.0 | 84.22 Neigh | 0.011259 | 0.011259 | 0.011259 | 0.0 | 2.47 Comm | 0.014622 | 0.014622 | 0.014622 | 0.0 | 3.21 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.14 Other | | 0.04523 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431920 -392.58698 -392.58698 51.533967 4.3385821 16.216711 134.04661 -392.58698 0 432000 -392.58718 -392.58718 -3.5772747 -5.0583157 -3.1770747 -2.4964336 -392.58718 0 432100 -392.58718 -392.58718 -0.57818492 -0.71655956 -0.76200571 -0.25598948 -392.58718 0 432200 -392.58718 -392.58718 -0.0097068866 -0.019404859 -0.020098846 0.010383046 -392.58718 0 432300 -392.58718 -392.58718 -0.0010411477 -0.0021769974 -0.0027562901 0.0018098444 -392.58718 0 432371 -392.58718 -392.58718 1.8507025e-06 -6.893783e-06 1.0349606e-05 2.0962845e-06 -392.58718 0 Loop time of 0.282776 on 1 procs for 451 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 = -392.586975788 -392.587179998 -392.587179998 Force two-norm initial, final = 0.168628 5.43235e-08 Force max component initial, final = 0.161599 1.26464e-08 Final line search alpha, max atom move = 1 1.26464e-08 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23189 | 0.23189 | 0.23189 | 0.0 | 82.00 Neigh | 0.012758 | 0.012758 | 0.012758 | 0.0 | 4.51 Comm | 0.0094485 | 0.0094485 | 0.0094485 | 0.0 | 3.34 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.13 Other | | 0.02825 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432371 -392.58312 -392.58312 13.381707 -3.2431281 0.78113802 42.607111 -392.58312 0 432400 -392.58314 -392.58314 -1.8696941 -4.6414906 -0.40778964 -0.55980189 -392.58314 0 432500 -392.58314 -392.58314 -0.040038328 0.14835344 -0.1253055 -0.14316293 -392.58314 0 432600 -392.58314 -392.58314 -0.027620789 0.066730544 -0.070256089 -0.079336822 -392.58314 0 432700 -392.58314 -392.58314 -0.0082420321 -0.01036831 -0.0055996799 -0.0087581063 -392.58314 0 432800 -392.58314 -392.58314 -5.0475512e-05 -0.00034551793 0.00016782559 2.6265809e-05 -392.58314 0 432881 -392.58314 -392.58314 8.6655158e-07 -1.1439689e-05 3.2305569e-05 -1.8266225e-05 -392.58314 0 Loop time of 0.306558 on 1 procs for 510 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 = -392.583117677 -392.58314057 -392.58314057 Force two-norm initial, final = 0.0534129 4.72544e-08 Force max component initial, final = 0.0513689 3.895e-08 Final line search alpha, max atom move = 1 3.895e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26267 | 0.26267 | 0.26267 | 0.0 | 85.68 Neigh | 0.0023005 | 0.0023005 | 0.0023005 | 0.0 | 0.75 Comm | 0.0096951 | 0.0096951 | 0.0096951 | 0.0 | 3.16 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.13 Other | | 0.03141 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432881 -392.58718 -392.58718 -16.108763 4.3486167 -9.873909 -42.800995 -392.58718 0 432900 -392.58721 -392.58721 2.4325732 1.3655941 2.5700634 3.3620622 -392.58721 0 433000 -392.58722 -392.58722 0.44523232 -0.82221259 0.29057634 1.8673332 -392.58722 0 433100 -392.58722 -392.58722 0.57121654 0.10792352 1.077384 0.52834207 -392.58722 0 433200 -392.58722 -392.58722 0.13251336 -0.032217874 0.24333756 0.18642038 -392.58722 0 433300 -392.58722 -392.58722 -0.00089175288 -0.0095906139 -0.017495381 0.024410736 -392.58722 0 433400 -392.58722 -392.58722 1.715094e-05 0.00056592397 -0.00018416033 -0.00033031082 -392.58722 0 433500 -392.58722 -392.58722 2.1526374e-05 -1.9200726e-05 3.8997192e-07 8.3389874e-05 -392.58722 0 433600 -392.58722 -392.58722 -2.4091731e-05 -2.5868414e-05 -2.4633761e-05 -2.1773018e-05 -392.58722 0 433671 -392.58722 -392.58722 3.0286611e-08 4.4899047e-08 1.7995008e-08 2.7965778e-08 -392.58722 0 Loop time of 0.467915 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.587180997 -392.587217301 -392.587217301 Force two-norm initial, final = 0.0564751 6.74226e-11 Force max component initial, final = 0.0516039 5.41314e-11 Final line search alpha, max atom move = 1 5.41314e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40153 | 0.40153 | 0.40153 | 0.0 | 85.81 Neigh | 0.0029571 | 0.0029571 | 0.0029571 | 0.0 | 0.63 Comm | 0.014829 | 0.014829 | 0.014829 | 0.0 | 3.17 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.14 Other | | 0.04781 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433671 -392.5999 -392.5999 -55.21591 -5.1894975 -24.656568 -135.80167 -392.5999 0 433700 -392.60013 -392.60013 3.7376737 5.3125625 -4.0751866 9.975645 -392.60013 0 433800 -392.60016 -392.60016 -0.50836014 0.16333219 -3.5452346 1.856822 -392.60016 0 433900 -392.60016 -392.60016 -0.043988792 -0.020675368 0.015638112 -0.12692912 -392.60016 0 434000 -392.60016 -392.60016 -0.099614275 -0.27530863 0.016310825 -0.039845023 -392.60016 0 434052 -392.60016 -392.60016 0.032364366 0.011703617 0.033175002 0.052214479 -392.60016 0 Loop time of 0.234623 on 1 procs for 381 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.59989604 -392.600156839 -392.600156839 Force two-norm initial, final = 0.1734 8.99749e-05 Force max component initial, final = 0.163727 6.29515e-05 Final line search alpha, max atom move = 1 6.29515e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18893 | 0.18893 | 0.18893 | 0.0 | 80.52 Neigh | 0.015242 | 0.015242 | 0.015242 | 0.0 | 6.50 Comm | 0.0079036 | 0.0079036 | 0.0079036 | 0.0 | 3.37 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.15 Other | | 0.02212 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434052 -392.6223 -392.6223 -83.84925 1.6059528 -32.316555 -220.83715 -392.6223 0 434100 -392.62292 -392.62292 20.123119 -8.7372468 23.079745 46.026859 -392.62292 0 434200 -392.62296 -392.62296 5.2091569 7.7475062 -0.37225019 8.2522147 -392.62296 0 434300 -392.62296 -392.62296 0.70915781 1.1847006 0.86517267 0.077600141 -392.62296 0 434400 -392.62296 -392.62296 0.68510142 0.75679179 1.7052228 -0.40671032 -392.62296 0 434500 -392.62296 -392.62296 0.069946946 0.20184943 -0.059305927 0.06729733 -392.62296 0 434600 -392.62296 -392.62296 0.36187988 0.28279457 0.66450278 0.13834231 -392.62296 0 434700 -392.62296 -392.62296 0.14127332 0.27731661 0.15208172 -0.0055783715 -392.62296 0 434800 -392.62296 -392.62296 0.0020417475 0.023195852 -0.030563707 0.013493098 -392.62296 0 434900 -392.62296 -392.62296 0.0012451215 0.0006060664 0.0012419678 0.0018873304 -392.62296 0 435000 -392.62296 -392.62296 1.3195525e-05 3.3794431e-05 -1.7490615e-06 7.5412047e-06 -392.62296 0 435100 -392.62296 -392.62296 9.5174557e-08 -1.2577734e-07 1.0015892e-06 -5.9028823e-07 -392.62296 0 435127 -392.62296 -392.62296 -2.3373212e-08 -3.2328711e-08 -1.2146786e-08 -2.564414e-08 -392.62296 0 Loop time of 0.680575 on 1 procs for 1075 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.622296823 -392.622959556 -392.622959556 Force two-norm initial, final = 0.2795 5.70463e-11 Force max component initial, final = 0.266221 3.89655e-11 Final line search alpha, max atom move = 1 3.89655e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56936 | 0.56936 | 0.56936 | 0.0 | 83.66 Neigh | 0.023923 | 0.023923 | 0.023923 | 0.0 | 3.52 Comm | 0.021436 | 0.021436 | 0.021436 | 0.0 | 3.15 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.13 Other | | 0.06478 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13158 ave 13158 max 13158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13158 Ave neighs/atom = 113.431 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435127 -392.65452 -392.65452 -95.902229 35.346754 -34.785566 -288.26787 -392.65452 0 435200 -392.65564 -392.65564 -0.82555926 10.221748 -13.28814 0.58971356 -392.65564 0 435300 -392.65565 -392.65565 -1.0757188 -1.0805423 -1.0465764 -1.1000376 -392.65565 0 435400 -392.65565 -392.65565 -0.0048299554 -0.010355477 -0.0077988312 0.003664442 -392.65565 0 435500 -392.65565 -392.65565 0.00037431178 0.00089455638 0.00098661365 -0.00075823468 -392.65565 0 435600 -392.65565 -392.65565 -2.4435361e-07 7.413572e-07 -1.3161636e-06 -1.5825442e-07 -392.65565 0 435620 -392.65565 -392.65565 -9.8257074e-09 -9.2459899e-09 -1.2159057e-08 -8.0720752e-09 -392.65565 0 Loop time of 0.297653 on 1 procs for 493 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 = -392.654520049 -392.655650553 -392.655650553 Force two-norm initial, final = 0.366006 3.62074e-11 Force max component initial, final = 0.347453 1.46529e-11 Final line search alpha, max atom move = 1 1.46529e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24068 | 0.24068 | 0.24068 | 0.0 | 80.86 Neigh | 0.018465 | 0.018465 | 0.018465 | 0.0 | 6.20 Comm | 0.0099716 | 0.0099716 | 0.0099716 | 0.0 | 3.35 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.14 Other | | 0.02802 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435620 -392.69539 -392.69539 -96.592641 87.844626 -38.103256 -339.51929 -392.69539 0 435700 -392.69696 -392.69696 1.1860142 0.89620868 0.69832179 1.963512 -392.69696 0 435800 -392.69698 -392.69698 -0.14271078 0.39453008 -1.733956 0.91129355 -392.69698 0 435900 -392.69698 -392.69698 0.12395727 -0.39036933 0.45051117 0.31172997 -392.69698 0 436000 -392.69698 -392.69698 -0.004619048 -0.041521337 0.019303394 0.0083607992 -392.69698 0 436048 -392.69698 -392.69698 0.00045465925 0.00072631046 0.0013204161 -0.0006827488 -392.69698 0 Loop time of 0.29695 on 1 procs for 428 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.695389163 -392.696978027 -392.696978027 Force two-norm initial, final = 0.440728 1.09149e-05 Force max component initial, final = 0.409148 2.37802e-06 Final line search alpha, max atom move = 1 2.37802e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24 | 0.24 | 0.24 | 0.0 | 80.82 Neigh | 0.016397 | 0.016397 | 0.016397 | 0.0 | 5.52 Comm | 0.010098 | 0.010098 | 0.010098 | 0.0 | 3.40 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.13 Other | | 0.02999 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13174 ave 13174 max 13174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13174 Ave neighs/atom = 113.569 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436048 -392.74285 -392.74285 -104.38749 117.16676 -45.655019 -384.67422 -392.74285 0 436100 -392.74482 -392.74482 11.664599 32.160614 -1.624426 4.4576101 -392.74482 0 436200 -392.74492 -392.74492 -0.94911912 -4.5297441 0.14033584 1.5420509 -392.74492 0 436300 -392.74492 -392.74492 -0.069439336 -0.48111388 1.244455 -0.97165916 -392.74492 0 436400 -392.74492 -392.74492 0.65843281 0.99657855 0.54288857 0.4358313 -392.74492 0 436500 -392.74492 -392.74492 -0.28341604 -0.42811967 -0.28730448 -0.13482396 -392.74492 0 436600 -392.74492 -392.74492 -0.048744704 0.095276742 -0.16971756 -0.07179329 -392.74492 0 436685 -392.74492 -392.74492 0.014341528 0.020623449 0.029421835 -0.0070207006 -392.74492 0 Loop time of 0.409899 on 1 procs for 637 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 = -392.742847501 -392.744924396 -392.744924396 Force two-norm initial, final = 0.505296 6.31365e-05 Force max component initial, final = 0.463471 3.54429e-05 Final line search alpha, max atom move = 1 3.54429e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32639 | 0.32639 | 0.32639 | 0.0 | 79.63 Neigh | 0.03048 | 0.03048 | 0.03048 | 0.0 | 7.44 Comm | 0.0139 | 0.0139 | 0.0139 | 0.0 | 3.39 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.12 Other | | 0.03853 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436685 -392.79557 -392.79557 -137.60095 84.186559 -54.390661 -442.59874 -392.79557 0 436700 -392.79786 -392.79786 9.2136214 -6.9534977 30.834969 3.7593929 -392.79786 0 436800 -392.79828 -392.79828 -6.2863092 -1.5927191 -6.0905099 -11.175699 -392.79828 0 436900 -392.7983 -392.7983 0.22581673 0.16038493 -0.00088546383 0.51795072 -392.7983 0 437000 -392.7983 -392.7983 0.13059516 0.043337802 -0.0010191315 0.3494668 -392.7983 0 437100 -392.7983 -392.7983 0.045185717 -0.15019625 0.12074141 0.16501199 -392.7983 0 437200 -392.7983 -392.7983 0.031664159 0.083818875 0.027734082 -0.016560481 -392.7983 0 437300 -392.7983 -392.7983 0.085635458 0.060813361 0.16343649 0.032656524 -392.7983 0 437400 -392.7983 -392.7983 0.042639728 0.044799433 0.041188476 0.041931276 -392.7983 0 437500 -392.7983 -392.7983 -0.00045109872 -0.00097210767 -0.00016454929 -0.0002166392 -392.7983 0 437600 -392.7983 -392.7983 8.1974405e-06 8.634261e-05 1.5768307e-05 -7.7518595e-05 -392.7983 0 437627 -392.7983 -392.7983 1.0500677e-05 9.9675535e-06 1.2651596e-05 8.8828817e-06 -392.7983 0 Loop time of 0.581593 on 1 procs for 942 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 = -392.795569029 -392.798303552 -392.798303552 Force two-norm initial, final = 0.567056 2.30025e-08 Force max component initial, final = 0.533144 1.52364e-08 Final line search alpha, max atom move = 1 1.52364e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4754 | 0.4754 | 0.4754 | 0.0 | 81.74 Neigh | 0.029915 | 0.029915 | 0.029915 | 0.0 | 5.14 Comm | 0.019188 | 0.019188 | 0.019188 | 0.0 | 3.30 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.13 Other | | 0.05617 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437627 -392.85277 -392.85277 -157.82371 67.690773 -57.796236 -483.36565 -392.85277 0 437700 -392.85582 -392.85582 -11.012177 -41.512161 30.104167 -21.628538 -392.85582 0 437800 -392.85591 -392.85591 -4.1356863 -7.4090962 -1.8873171 -3.1106457 -392.85591 0 437900 -392.85592 -392.85592 -1.4562763 -1.1562537 -2.2087349 -1.0038402 -392.85592 0 438000 -392.85592 -392.85592 -0.0029852983 0.023199828 -0.074622205 0.042466482 -392.85592 0 438100 -392.85592 -392.85592 -0.0094350455 -0.013513664 -0.0072600271 -0.0075314453 -392.85592 0 438133 -392.85592 -392.85592 0.00010425138 0.0011769184 -4.7000564e-05 -0.00081716367 -392.85592 0 Loop time of 0.31891 on 1 procs for 506 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.852765358 -392.855917197 -392.855917197 Force two-norm initial, final = 0.613293 5.23037e-06 Force max component initial, final = 0.582093 1.41661e-06 Final line search alpha, max atom move = 1 1.41661e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25339 | 0.25339 | 0.25339 | 0.0 | 79.46 Neigh | 0.024377 | 0.024377 | 0.024377 | 0.0 | 7.64 Comm | 0.010946 | 0.010946 | 0.010946 | 0.0 | 3.43 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.13 Other | | 0.0297 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438133 -392.91086 -392.91086 -150.98666 77.717962 -53.248719 -477.42921 -392.91086 0 438200 -392.91379 -392.91379 3.7979709 2.9777745 2.8312167 5.5849215 -392.91379 0 438300 -392.91383 -392.91383 -1.8368653 -3.5668144 -3.972702 2.0289204 -392.91383 0 438400 -392.91383 -392.91383 0.42401883 0.0037419481 0.55588878 0.71242576 -392.91383 0 438500 -392.91383 -392.91383 0.16628442 0.091302461 0.24057481 0.16697599 -392.91383 0 438600 -392.91383 -392.91383 -0.00089447499 -0.0055545732 -0.0011991539 0.0040703021 -392.91383 0 438700 -392.91383 -392.91383 2.7879595e-05 2.3430477e-05 2.5184219e-05 3.502409e-05 -392.91383 0 438800 -392.91383 -392.91383 6.4690178e-08 2.4901913e-07 3.1856258e-07 -3.7351117e-07 -392.91383 0 438900 -392.91383 -392.91383 -3.2287116e-09 -9.5100324e-09 -5.5332128e-09 5.3571104e-09 -392.91383 0 438918 -392.91383 -392.91383 4.0738596e-09 5.5470263e-09 4.5796762e-09 2.0948762e-09 -392.91383 0 Loop time of 0.478889 on 1 procs for 785 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.910856253 -392.913834549 -392.913834549 Force two-norm initial, final = 0.606371 1.05772e-11 Force max component initial, final = 0.574775 6.67474e-12 Final line search alpha, max atom move = 1 6.67474e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39203 | 0.39203 | 0.39203 | 0.0 | 81.86 Neigh | 0.024303 | 0.024303 | 0.024303 | 0.0 | 5.07 Comm | 0.015863 | 0.015863 | 0.015863 | 0.0 | 3.31 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.13 Other | | 0.04593 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438918 -392.96362 -392.96362 -123.58438 87.509478 -40.976048 -417.28657 -392.96362 0 439000 -392.96578 -392.96578 3.2591454 1.6525162 -3.7309783 11.855898 -392.96578 0 439100 -392.96584 -392.96584 -0.97126783 -2.4939253 -0.34812245 -0.071755769 -392.96584 0 439200 -392.96584 -392.96584 -0.1483041 0.045813942 -0.37398015 -0.11674611 -392.96584 0 439300 -392.96584 -392.96584 0.53141255 0.40240564 0.88181416 0.31001786 -392.96584 0 439400 -392.96585 -392.96585 0.0024816436 -0.0097445483 -0.0031141128 0.020303592 -392.96585 0 439500 -392.96585 -392.96585 0.00011451529 0.00018693529 9.6595371e-05 6.001522e-05 -392.96585 0 439577 -392.96585 -392.96585 -1.8214977e-06 -6.1458496e-06 4.3135787e-06 -3.632222e-06 -392.96585 0 Loop time of 0.455007 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.963621337 -392.965845028 -392.965845028 Force two-norm initial, final = 0.533278 1.94895e-08 Force max component initial, final = 0.502237 7.39373e-09 Final line search alpha, max atom move = 1 7.39373e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35381 | 0.35381 | 0.35381 | 0.0 | 77.76 Neigh | 0.041294 | 0.041294 | 0.041294 | 0.0 | 9.08 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 3.52 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.12 Other | | 0.04322 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439577 -393.00388 -393.00388 -86.666229 71.59097 -23.350817 -308.23884 -393.00388 0 439600 -393.00499 -393.00499 30.124152 25.137645 29.765967 35.468843 -393.00499 0 439700 -393.00508 -393.00508 -0.81653361 -3.2427093 -5.0050283 5.7981368 -393.00508 0 439800 -393.00508 -393.00508 -0.79800604 0.48850059 -0.87164205 -2.0108767 -393.00508 0 439900 -393.00508 -393.00508 -0.84940836 -1.0935632 -1.0138659 -0.44079595 -393.00508 0 440000 -393.00508 -393.00508 0.9577964 1.6583185 0.19775349 1.0173172 -393.00508 0 440100 -393.00508 -393.00508 0.13174325 0.45594031 0.057841034 -0.11855158 -393.00508 0 440200 -393.00508 -393.00508 0.019356092 0.0089905664 0.041144674 0.007933037 -393.00508 0 440300 -393.00508 -393.00508 -0.0012590132 -0.0022124785 -0.0030115957 0.0014470345 -393.00508 0 440400 -393.00508 -393.00508 1.6041346e-06 2.2613009e-06 -5.5223105e-07 3.103334e-06 -393.00508 0 440500 -393.00508 -393.00508 8.2383175e-07 3.3544938e-07 3.2446798e-07 1.8115779e-06 -393.00508 0 440600 -393.00508 -393.00508 3.6523297e-09 -4.2760787e-09 1.0418008e-08 4.8150594e-09 -393.00508 0 440613 -393.00508 -393.00508 -6.7546733e-09 9.9427072e-10 -1.0243931e-08 -1.1014359e-08 -393.00508 0 Loop time of 0.667208 on 1 procs for 1036 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.00388226 -393.005084807 -393.005084807 Force two-norm initial, final = 0.395176 1.82763e-11 Force max component initial, final = 0.370914 1.3256e-11 Final line search alpha, max atom move = 1 1.3256e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55841 | 0.55841 | 0.55841 | 0.0 | 83.69 Neigh | 0.017691 | 0.017691 | 0.017691 | 0.0 | 2.65 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 3.27 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.03 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.13 Other | | 0.06827 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440613 -393.02617 -393.02617 -50.126445 20.444065 -6.2584024 -164.565 -393.02617 0 440700 -393.02652 -393.02652 -1.46582 -4.0046331 0.45651412 -0.84934104 -393.02652 0 440800 -393.02653 -393.02653 -1.5453059 -2.3963962 -1.8025088 -0.43701276 -393.02653 0 440900 -393.02653 -393.02653 -0.76552363 -2.3743676 0.084751205 -0.0069544678 -393.02653 0 441000 -393.02653 -393.02653 -0.21149926 -0.2005518 1.5090258 -1.9429718 -393.02653 0 441100 -393.02653 -393.02653 -0.011531213 -0.051019586 0.086501089 -0.070075143 -393.02653 0 441200 -393.02653 -393.02653 -0.04971713 -0.11598639 -0.011162164 -0.022002831 -393.02653 0 441300 -393.02653 -393.02653 0.0040916475 0.012714966 0.0029964752 -0.0034364986 -393.02653 0 441400 -393.02653 -393.02653 -4.3029498e-05 -3.2018988e-05 -5.2437852e-05 -4.4631656e-05 -393.02653 0 441500 -393.02653 -393.02653 3.1566108e-08 1.8524072e-07 -5.9003575e-09 -8.4642043e-08 -393.02653 0 441513 -393.02653 -393.02653 7.7157799e-09 6.9199907e-09 8.6967496e-09 7.5305993e-09 -393.02653 0 Loop time of 0.601569 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026172492 -393.026532639 -393.026532639 Force two-norm initial, final = 0.207659 1.99322e-11 Force max component initial, final = 0.198001 1.0463e-11 Final line search alpha, max atom move = 1 1.0463e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50136 | 0.50136 | 0.50136 | 0.0 | 83.34 Neigh | 0.017676 | 0.017676 | 0.017676 | 0.0 | 2.94 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 3.27 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.13 Other | | 0.06193 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441513 -393.02749 -393.02749 5.1881056 -16.935499 19.551167 12.948648 -393.02749 0 441600 -393.02753 -393.02753 0.64302784 0.65589796 1.5807897 -0.30760414 -393.02753 0 441700 -393.02753 -393.02753 -0.13566786 0.18674863 0.63996754 -1.2337197 -393.02753 0 441800 -393.02753 -393.02753 0.10571985 0.50243772 0.49821193 -0.68349009 -393.02753 0 441900 -393.02753 -393.02753 -0.49814572 -1.0177075 -0.43205572 -0.044673933 -393.02753 0 442000 -393.02753 -393.02753 -0.04378593 -0.056098793 0.063338806 -0.1385978 -393.02753 0 442100 -393.02753 -393.02753 0.29139219 0.25281442 0.30161809 0.31974407 -393.02753 0 442200 -393.02753 -393.02753 0.068863705 0.093272901 0.076257243 0.03706097 -393.02753 0 442300 -393.02753 -393.02753 0.0038130307 0.0046510245 0.0027451647 0.0040429028 -393.02753 0 442367 -393.02753 -393.02753 0.00013452313 0.00018311697 0.00048325054 -0.00026279811 -393.02753 0 Loop time of 0.516606 on 1 procs for 854 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 = -393.027492061 -393.027526974 -393.027526974 Force two-norm initial, final = 0.0389481 6.99162e-07 Force max component initial, final = 0.0235218 5.81382e-07 Final line search alpha, max atom move = 1 5.81382e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44279 | 0.44279 | 0.44279 | 0.0 | 85.71 Neigh | 0.0044458 | 0.0044458 | 0.0044458 | 0.0 | 0.86 Comm | 0.016138 | 0.016138 | 0.016138 | 0.0 | 3.12 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.14 Other | | 0.05236 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442367 -393.00793 -393.00793 55.604457 -60.663432 40.312643 187.16416 -393.00793 0 442400 -393.00832 -393.00832 -1.9051162 -13.432353 11.688562 -3.9715576 -393.00832 0 442500 -393.00834 -393.00834 -0.67993132 -2.4579534 0.37837724 0.039782222 -393.00834 0 442600 -393.00834 -393.00834 0.50639039 0.55465532 1.1805064 -0.21599058 -393.00834 0 442700 -393.00834 -393.00834 0.2413827 0.25878204 -0.02767386 0.49303993 -393.00834 0 442800 -393.00834 -393.00834 -0.15783095 -0.096062624 -0.20580146 -0.17162878 -393.00834 0 442900 -393.00834 -393.00834 0.0014735263 0.0037480998 0.0020505827 -0.0013781036 -393.00834 0 443000 -393.00834 -393.00834 -0.00035239425 -0.0012058857 -0.00031881044 0.00046751338 -393.00834 0 443100 -393.00834 -393.00834 -7.7702107e-06 -0.00019860853 8.4428585e-05 9.0869311e-05 -393.00834 0 443200 -393.00834 -393.00834 -1.4321085e-06 -1.2535484e-06 -1.4860207e-06 -1.5567563e-06 -393.00834 0 443292 -393.00834 -393.00834 7.5384577e-09 7.8913661e-09 7.0158469e-09 7.70816e-09 -393.00834 0 Loop time of 0.610324 on 1 procs for 925 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.007933322 -393.008344749 -393.008344749 Force two-norm initial, final = 0.249307 1.76739e-11 Force max component initial, final = 0.225177 9.49614e-12 Final line search alpha, max atom move = 1 9.49614e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5126 | 0.5126 | 0.5126 | 0.0 | 83.99 Neigh | 0.013747 | 0.013747 | 0.013747 | 0.0 | 2.25 Comm | 0.019768 | 0.019768 | 0.019768 | 0.0 | 3.24 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.14 Other | | 0.0632 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443292 -392.97082 -392.97082 85.204643 -118.24786 47.694762 326.16703 -392.97082 0 443300 -392.97167 -392.97167 52.645316 19.892388 73.354246 64.689313 -392.97167 0 443400 -392.97201 -392.97201 -0.24028591 1.3114885 0.45647523 -2.4888215 -392.97201 0 443500 -392.97202 -392.97202 0.19009499 0.2962873 -0.12699292 0.40099058 -392.97202 0 443600 -392.97202 -392.97202 -0.0097675029 -0.02414425 0.047782086 -0.052940345 -392.97202 0 443652 -392.97202 -392.97202 0.0077272898 0.0092751865 0.010575874 0.0033308091 -392.97202 0 Loop time of 0.247367 on 1 procs for 360 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 = -392.970820069 -392.972018552 -392.972018552 Force two-norm initial, final = 0.434462 1.75053e-05 Force max component initial, final = 0.39244 1.27253e-05 Final line search alpha, max atom move = 1 1.27253e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19466 | 0.19466 | 0.19466 | 0.0 | 78.69 Neigh | 0.019764 | 0.019764 | 0.019764 | 0.0 | 7.99 Comm | 0.0087869 | 0.0087869 | 0.0087869 | 0.0 | 3.55 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.13 Other | | 0.02377 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443652 -392.92185 -392.92185 123.10735 -128.66218 60.616942 437.3673 -392.92185 0 443700 -392.92387 -392.92387 3.4105152 26.836127 -11.839382 -4.765199 -392.92387 0 443800 -392.92396 -392.92396 -2.9621263 -6.1545487 -1.5043614 -1.2274687 -392.92396 0 443900 -392.92396 -392.92396 -0.36361739 -0.64609628 0.00035641088 -0.4451123 -392.92396 0 444000 -392.92396 -392.92396 -0.33917307 -0.035143842 -0.74975881 -0.23261655 -392.92396 0 444100 -392.92396 -392.92396 -0.010082992 -0.012578961 -0.0045556393 -0.013114374 -392.92396 0 444200 -392.92396 -392.92396 -0.00041972155 -0.00042951777 -0.00029825185 -0.00053139503 -392.92396 0 444277 -392.92396 -392.92396 -3.6267596e-05 -4.154317e-05 -3.371179e-05 -3.3547829e-05 -392.92396 0 Loop time of 0.397202 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.921847346 -392.923957181 -392.923957181 Force two-norm initial, final = 0.571212 7.60436e-08 Force max component initial, final = 0.526297 5.00124e-08 Final line search alpha, max atom move = 1 5.00124e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32591 | 0.32591 | 0.32591 | 0.0 | 82.05 Neigh | 0.018736 | 0.018736 | 0.018736 | 0.0 | 4.72 Comm | 0.013181 | 0.013181 | 0.013181 | 0.0 | 3.32 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.12 Other | | 0.03877 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444277 -392.8681 -392.8681 156.11971 -110.14783 72.361625 506.14535 -392.8681 0 444300 -392.87059 -392.87059 27.143308 43.227475 22.077337 16.125112 -392.87059 0 444400 -392.87088 -392.87088 0.43905009 0.35204753 0.27831234 0.68679041 -392.87088 0 444500 -392.87088 -392.87088 -0.30030104 -0.29107064 -0.31808868 -0.29174379 -392.87088 0 444600 -392.87088 -392.87088 -0.054191741 -0.13545928 -0.029762528 0.0026465806 -392.87088 0 444700 -392.87088 -392.87088 0.017111523 0.043548597 -0.039953395 0.047739366 -392.87088 0 444800 -392.87088 -392.87088 0.0061519632 0.0094607563 0.0036808472 0.0053142861 -392.87088 0 444900 -392.87088 -392.87088 1.2499369e-06 -1.5157372e-05 2.8180837e-05 -9.2736541e-06 -392.87088 0 445000 -392.87088 -392.87088 3.9217954e-06 4.7967911e-06 8.1641571e-07 6.1521793e-06 -392.87088 0 445100 -392.87088 -392.87088 2.8457044e-08 4.4662952e-08 -1.3437187e-08 5.4145367e-08 -392.87088 0 445111 -392.87088 -392.87088 -5.6794335e-09 -6.7833314e-09 -5.6004028e-09 -4.6545662e-09 -392.87088 0 Loop time of 0.520421 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.868103653 -392.87087974 -392.87087974 Force two-norm initial, final = 0.650047 1.45664e-11 Force max component initial, final = 0.609169 8.16794e-12 Final line search alpha, max atom move = 1 8.16794e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4306 | 0.4306 | 0.4306 | 0.0 | 82.74 Neigh | 0.020553 | 0.020553 | 0.020553 | 0.0 | 3.95 Comm | 0.017097 | 0.017097 | 0.017097 | 0.0 | 3.29 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.04 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.13 Other | | 0.05129 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13161 ave 13161 max 13161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13161 Ave neighs/atom = 113.457 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445111 -392.8157 -392.8157 169.31164 -93.506268 76.960687 524.48049 -392.8157 0 445200 -392.81861 -392.81861 -2.140479 -4.3359765 -4.0057573 1.9202967 -392.81861 0 445300 -392.81863 -392.81863 -0.26691539 -0.089399653 -0.3903966 -0.32094991 -392.81863 0 445400 -392.81863 -392.81863 -0.42628714 -0.4082205 -0.35967034 -0.51097058 -392.81863 0 445500 -392.81863 -392.81863 0.23752616 0.075582572 0.060456882 0.57653903 -392.81863 0 445600 -392.81863 -392.81863 -0.061253076 -0.059911808 -0.04599189 -0.077855529 -392.81863 0 445634 -392.81863 -392.81863 -0.0042018954 -0.00052160442 -0.003599888 -0.0084841938 -392.81863 0 Loop time of 0.358183 on 1 procs for 523 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 = -392.815696431 -392.818628093 -392.818628093 Force two-norm initial, final = 0.668872 1.17423e-05 Force max component initial, final = 0.631386 1.0212e-05 Final line search alpha, max atom move = 1 1.0212e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28271 | 0.28271 | 0.28271 | 0.0 | 78.93 Neigh | 0.028017 | 0.028017 | 0.028017 | 0.0 | 7.82 Comm | 0.012319 | 0.012319 | 0.012319 | 0.0 | 3.44 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.13 Other | | 0.0346 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445634 -392.76789 -392.76789 149.93906 -112.23865 73.302445 488.75339 -392.76789 0 445700 -392.77034 -392.77034 -6.5496995 -13.358178 1.8010593 -8.09198 -392.77034 0 445800 -392.77039 -392.77039 0.12426479 -0.86126498 0.78616286 0.44789648 -392.77039 0 445900 -392.77039 -392.77039 -0.00057080127 -0.13921691 0.29978663 -0.16228212 -392.77039 0 446000 -392.77039 -392.77039 0.64560152 0.65235623 0.86294182 0.42150652 -392.77039 0 446100 -392.77039 -392.77039 -0.030921569 0.040065721 -0.010521054 -0.12230937 -392.77039 0 446200 -392.77039 -392.77039 0.0020849582 0.0024948745 0.002061748 0.0016982521 -392.77039 0 446300 -392.77039 -392.77039 5.9537771e-06 -4.699433e-05 -4.008681e-06 6.8864342e-05 -392.77039 0 446400 -392.77039 -392.77039 -4.2773174e-08 -2.3281902e-07 2.1619313e-07 -1.1169363e-07 -392.77039 0 446411 -392.77039 -392.77039 1.3848488e-08 -6.8096509e-09 3.0125673e-08 1.8229441e-08 -392.77039 0 Loop time of 0.529076 on 1 procs for 777 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 = -392.76789412 -392.770390515 -392.770390515 Force two-norm initial, final = 0.628978 6.949e-11 Force max component initial, final = 0.588534 3.62824e-11 Final line search alpha, max atom move = 0.5 1.81412e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43507 | 0.43507 | 0.43507 | 0.0 | 82.23 Neigh | 0.021619 | 0.021619 | 0.021619 | 0.0 | 4.09 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 3.34 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.13 Other | | 0.05387 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446411 -392.7258 -392.7258 131.19178 -95.156049 65.564316 423.16707 -392.7258 0 446500 -392.72768 -392.72768 -1.0793195 -0.51715654 2.7554668 -5.4762687 -392.72768 0 446600 -392.72768 -392.72768 -1.4716982 -2.4273604 -1.0272665 -0.96046769 -392.72768 0 446700 -392.72768 -392.72768 0.14817832 0.65420315 -0.93627684 0.72660864 -392.72768 0 446800 -392.72768 -392.72768 -0.073308083 -0.069265732 -0.030887161 -0.11977136 -392.72768 0 446900 -392.72768 -392.72768 -0.032328613 -0.032143594 -0.029888368 -0.034953876 -392.72768 0 447000 -392.72768 -392.72768 0.00093473982 0.00054455865 0.0012991243 0.0009605365 -392.72768 0 447100 -392.72768 -392.72768 -2.726713e-05 -3.9297297e-05 -2.3571605e-05 -1.8932488e-05 -392.72768 0 447142 -392.72768 -392.72768 -8.819383e-06 -8.2799391e-06 -8.2105916e-06 -9.9676184e-06 -392.72768 0 Loop time of 0.475388 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.725802333 -392.72768408 -392.72768408 Force two-norm initial, final = 0.544916 1.87772e-08 Force max component initial, final = 0.509681 1.20042e-08 Final line search alpha, max atom move = 1 1.20042e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39068 | 0.39068 | 0.39068 | 0.0 | 82.18 Neigh | 0.020224 | 0.020224 | 0.020224 | 0.0 | 4.25 Comm | 0.015787 | 0.015787 | 0.015787 | 0.0 | 3.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.13 Other | | 0.04795 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447142 -392.69091 -392.69091 119.58627 -48.651483 58.422726 348.98756 -392.69091 0 447200 -392.6922 -392.6922 -1.2868618 -0.66020181 -2.1015767 -1.0988069 -392.6922 0 447300 -392.69223 -392.69223 -0.26433718 0.11432743 -0.18201921 -0.72531976 -392.69223 0 447400 -392.69223 -392.69223 -0.75676178 0.58187751 -1.4938658 -1.358297 -392.69223 0 447500 -392.69223 -392.69223 0.12201358 0.079103366 0.21199519 0.074942174 -392.69223 0 447600 -392.69223 -392.69223 0.046259495 0.0010110187 0.078393132 0.059374333 -392.69223 0 447700 -392.69223 -392.69223 0.010464149 -0.011156584 0.040441474 0.0021075562 -392.69223 0 447800 -392.69223 -392.69223 0.012223223 0.013512018 0.011308925 0.011848725 -392.69223 0 447900 -392.69223 -392.69223 -0.00020285231 -0.00072976661 -0.00054863649 0.00066984618 -392.69223 0 448000 -392.69223 -392.69223 -6.0737532e-09 -2.5085551e-07 3.859776e-07 -1.5334335e-07 -392.69223 0 448097 -392.69223 -392.69223 6.2684525e-10 4.0758268e-10 3.3001767e-09 -1.8272236e-09 -392.69223 0 Loop time of 0.612017 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.690908263 -392.692225721 -392.692225721 Force two-norm initial, final = 0.444726 5.52348e-12 Force max component initial, final = 0.420424 3.97635e-12 Final line search alpha, max atom move = 1 3.97635e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51124 | 0.51124 | 0.51124 | 0.0 | 83.53 Neigh | 0.017413 | 0.017413 | 0.017413 | 0.0 | 2.85 Comm | 0.019968 | 0.019968 | 0.019968 | 0.0 | 3.26 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.13 Other | | 0.06242 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448097 -392.66468 -392.66468 106.09543 -5.6259532 52.295264 271.61698 -392.66468 0 448100 -392.66476 -392.66476 144.19307 122.84128 89.173133 220.5648 -392.66476 0 448200 -392.6655 -392.6655 -0.4928315 -2.3928467 0.52444077 0.38991139 -392.6655 0 448300 -392.6655 -392.6655 -0.14654862 0.056909065 -0.077910563 -0.41864436 -392.6655 0 448400 -392.6655 -392.6655 -0.082110445 -0.044261678 -0.42255399 0.22048433 -392.6655 0 448500 -392.6655 -392.6655 0.10782792 -0.17368742 0.47936763 0.017803551 -392.6655 0 448600 -392.6655 -392.6655 0.064326297 0.064721269 0.04740216 0.080855462 -392.6655 0 448647 -392.6655 -392.6655 -0.00400726 -0.012831361 -0.0013108161 0.0021203968 -392.6655 0 Loop time of 0.345515 on 1 procs for 550 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.664678464 -392.665500473 -392.665500473 Force two-norm initial, final = 0.34491 3.81092e-05 Force max component initial, final = 0.327278 1.54639e-05 Final line search alpha, max atom move = 1 1.54639e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28679 | 0.28679 | 0.28679 | 0.0 | 83.00 Neigh | 0.01239 | 0.01239 | 0.01239 | 0.0 | 3.59 Comm | 0.011406 | 0.011406 | 0.011406 | 0.0 | 3.30 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.13 Other | | 0.03438 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13133 ave 13133 max 13133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13133 Ave neighs/atom = 113.216 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448647 -392.64764 -392.64764 78.567541 9.8864416 42.428858 183.38732 -392.64764 0 448700 -392.64801 -392.64801 3.4498125 2.3102669 2.232548 5.8066228 -392.64801 0 448800 -392.64802 -392.64802 -0.3519319 -0.73805116 0.38902541 -0.70676995 -392.64802 0 448900 -392.64802 -392.64802 -0.025809367 -0.058944562 0.26747259 -0.28595612 -392.64802 0 449000 -392.64802 -392.64802 0.029011783 -0.2674144 0.1219935 0.23245626 -392.64802 0 449100 -392.64802 -392.64802 -0.0061256158 -0.0070463918 -0.0026246774 -0.0087057782 -392.64802 0 449200 -392.64802 -392.64802 0.0018338626 0.004569059 0.0037258313 -0.0027933025 -392.64802 0 449300 -392.64802 -392.64802 0.0011523794 0.0016157828 0.00071048822 0.0011308671 -392.64802 0 449400 -392.64802 -392.64802 -3.3888297e-06 -1.6351286e-05 -1.3823597e-05 2.0008394e-05 -392.64802 0 449407 -392.64802 -392.64802 2.8333709e-09 -1.1903521e-08 -2.7227418e-09 2.3126376e-08 -392.64802 0 Loop time of 0.472134 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.647635084 -392.648024242 -392.648024242 Force two-norm initial, final = 0.235038 6.24008e-10 Force max component initial, final = 0.221006 1.31956e-10 Final line search alpha, max atom move = 1 1.31956e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40119 | 0.40119 | 0.40119 | 0.0 | 84.97 Neigh | 0.00577 | 0.00577 | 0.00577 | 0.0 | 1.22 Comm | 0.01511 | 0.01511 | 0.01511 | 0.0 | 3.20 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.14 Other | | 0.04928 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449407 -392.63937 -392.63937 37.504106 2.4824153 25.10845 84.921454 -392.63937 0 449500 -392.63947 -392.63947 0.76193679 1.0081871 0.66127015 0.61635314 -392.63947 0 449600 -392.63947 -392.63947 0.41302382 0.54415965 0.49007038 0.20484143 -392.63947 0 449700 -392.63947 -392.63947 0.087609387 -0.080528126 0.065037751 0.27831854 -392.63947 0 449800 -392.63947 -392.63947 -0.005314473 0.086599236 -0.06837834 -0.034164316 -392.63947 0 449900 -392.63947 -392.63947 -0.0005349585 -0.0011715062 0.00053960252 -0.00097297182 -392.63947 0 450000 -392.63947 -392.63947 -1.7843324e-06 -1.5545128e-05 4.3630454e-06 5.8290852e-06 -392.63947 0 450046 -392.63947 -392.63947 -3.6589899e-07 8.6499417e-08 -1.3912104e-06 2.0701399e-07 -392.63947 0 Loop time of 0.391093 on 1 procs for 639 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.63937415 -392.639469031 -392.639469031 Force two-norm initial, final = 0.110787 1.70563e-09 Force max component initial, final = 0.102355 1.67689e-09 Final line search alpha, max atom move = 1 1.67689e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33252 | 0.33252 | 0.33252 | 0.0 | 85.02 Neigh | 0.0051625 | 0.0051625 | 0.0051625 | 0.0 | 1.32 Comm | 0.012579 | 0.012579 | 0.012579 | 0.0 | 3.22 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.14 Other | | 0.0402 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450046 -392.63944 -392.63944 -8.6677506 -0.64219507 -8.8222466 -16.53881 -392.63944 0 450100 -392.63946 -392.63946 2.7066163 3.2888011 3.2953114 1.5357363 -392.63946 0 450200 -392.63946 -392.63946 -1.1269161 -1.6883418 -1.189977 -0.50242965 -392.63946 0 450300 -392.63946 -392.63946 0.048686896 0.56168746 0.20930725 -0.62493402 -392.63946 0 450400 -392.63946 -392.63946 -1.180196 -0.9824283 -1.2087191 -1.3494406 -392.63946 0 450500 -392.63946 -392.63946 -0.028647483 0.063311014 -0.091549725 -0.057703738 -392.63946 0 450600 -392.63946 -392.63946 -0.00026430738 -0.0020237602 0.0028628885 -0.0016320505 -392.63946 0 450700 -392.63946 -392.63946 -7.2318011e-05 -0.00014577764 -0.00014389727 7.2720878e-05 -392.63946 0 450718 -392.63946 -392.63946 -7.2756276e-05 -7.9660289e-05 -9.0928842e-05 -4.7679696e-05 -392.63946 0 Loop time of 0.437299 on 1 procs for 672 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.639444788 -392.639456954 -392.639456954 Force two-norm initial, final = 0.0248384 1.57121e-07 Force max component initial, final = 0.0199352 1.09601e-07 Final line search alpha, max atom move = 1 1.09601e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37314 | 0.37314 | 0.37314 | 0.0 | 85.33 Neigh | 0.0025208 | 0.0025208 | 0.0025208 | 0.0 | 0.58 Comm | 0.014063 | 0.014063 | 0.014063 | 0.0 | 3.22 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.15 Other | | 0.04679 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450718 -392.64801 -392.64801 -50.696473 -5.7862253 -36.345319 -109.95788 -392.64801 0 450800 -392.64817 -392.64817 -0.61230475 -1.5617146 1.8782955 -2.1534952 -392.64817 0 450900 -392.64817 -392.64817 0.84715616 0.64799874 0.96995698 0.92351276 -392.64817 0 451000 -392.64817 -392.64817 0.035553903 0.12291725 -0.062941249 0.046685706 -392.64817 0 451100 -392.64817 -392.64817 -0.0032545521 -0.0071650406 0.0014769737 -0.0040755895 -392.64817 0 451200 -392.64817 -392.64817 -0.0066560191 0.0071390469 -0.021702882 -0.0054042228 -392.64817 0 451211 -392.64817 -392.64817 0.0019939055 0.00018607187 0.0054031568 0.00039248795 -392.64817 0 Loop time of 0.306329 on 1 procs for 493 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 = -392.648009887 -392.648168287 -392.648168287 Force two-norm initial, final = 0.144605 1.10124e-05 Force max component initial, final = 0.132537 6.51219e-06 Final line search alpha, max atom move = 1 6.51219e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2557 | 0.2557 | 0.2557 | 0.0 | 83.47 Neigh | 0.0082538 | 0.0082538 | 0.0082538 | 0.0 | 2.69 Comm | 0.0099111 | 0.0099111 | 0.0099111 | 0.0 | 3.24 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.15 Other | | 0.0319 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451211 -392.66573 -392.66573 -82.176515 -8.0089898 -47.941694 -190.57886 -392.66573 0 451300 -392.66621 -392.66621 -5.4539711 -3.495715 -5.8601769 -7.0060215 -392.66621 0 451400 -392.66621 -392.66621 -1.4130608 -1.339254 -1.1841159 -1.7158123 -392.66621 0 451500 -392.66621 -392.66621 -0.53330528 -1.2012654 -0.8677742 0.46912378 -392.66621 0 451600 -392.66621 -392.66621 0.01781071 -0.010068747 -0.17211928 0.23562016 -392.66621 0 451700 -392.66621 -392.66621 0.043674152 0.035199584 0.040484368 0.055338505 -392.66621 0 451800 -392.66621 -392.66621 0.00053155365 0.00057369183 0.00060600546 0.00041496367 -392.66621 0 451900 -392.66621 -392.66621 5.2851972e-06 1.5436795e-05 6.4696761e-06 -6.0508797e-06 -392.66621 0 451986 -392.66621 -392.66621 3.0738606e-08 5.6738175e-09 5.555038e-08 3.099162e-08 -392.66621 0 Loop time of 0.495503 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.665731733 -392.666214432 -392.666214432 Force two-norm initial, final = 0.245746 7.77054e-11 Force max component initial, final = 0.229693 6.69423e-11 Final line search alpha, max atom move = 1 6.69423e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40992 | 0.40992 | 0.40992 | 0.0 | 82.73 Neigh | 0.017112 | 0.017112 | 0.017112 | 0.0 | 3.45 Comm | 0.016628 | 0.016628 | 0.016628 | 0.0 | 3.36 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.13 Other | | 0.05109 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451986 -392.69294 -392.69294 -98.954531 14.680619 -53.39763 -258.14658 -392.69294 0 452000 -392.69369 -392.69369 -1.0981337 16.544783 -3.902805 -15.936379 -392.69369 0 452100 -392.69384 -392.69384 0.78144903 1.4632371 0.80684901 0.074261003 -392.69384 0 452200 -392.69384 -392.69384 0.88457142 2.1282972 -0.079919824 0.60533687 -392.69384 0 452300 -392.69384 -392.69384 0.34338111 -0.051961278 0.3459308 0.73617381 -392.69384 0 452400 -392.69384 -392.69384 -0.011186087 0.08519569 -0.046319274 -0.072434676 -392.69384 0 452500 -392.69384 -392.69384 0.097852916 0.14187486 0.047388679 0.10429521 -392.69384 0 452600 -392.69384 -392.69384 0.00014264354 -0.00016246826 -0.0009524283 0.0015428272 -392.69384 0 452700 -392.69384 -392.69384 0.00013434225 0.00011085024 -0.00037659629 0.0006687728 -392.69384 0 452800 -392.69384 -392.69384 9.5472568e-09 1.5864041e-08 1.2439919e-08 3.3781006e-10 -392.69384 0 452804 -392.69384 -392.69384 1.5972422e-09 6.0052328e-09 4.5170396e-10 -1.6652101e-09 -392.69384 0 Loop time of 0.524032 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.692935955 -392.693839265 -392.693839265 Force two-norm initial, final = 0.330257 1.84883e-11 Force max component initial, final = 0.311082 7.235e-12 Final line search alpha, max atom move = 1 7.235e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4372 | 0.4372 | 0.4372 | 0.0 | 83.43 Neigh | 0.014626 | 0.014626 | 0.014626 | 0.0 | 2.79 Comm | 0.017184 | 0.017184 | 0.017184 | 0.0 | 3.28 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.14 Other | | 0.05412 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452804 -392.72891 -392.72891 -101.65939 61.890564 -56.4227 -310.44604 -392.72891 0 452900 -392.73023 -392.73023 -4.4409338 13.022109 -16.639282 -9.7056281 -392.73023 0 453000 -392.73024 -392.73024 -0.3176657 -0.30086317 -0.23590764 -0.41622629 -392.73024 0 453100 -392.73024 -392.73024 -0.95068089 -1.1429116 -0.52526265 -1.1838684 -392.73024 0 453200 -392.73024 -392.73024 0.00072286321 0.00077047308 -7.2801253e-05 0.0014709178 -392.73024 0 453300 -392.73024 -392.73024 9.4069997e-07 5.0963823e-06 6.493232e-06 -8.7675144e-06 -392.73024 0 453312 -392.73024 -392.73024 3.6205578e-05 4.5852536e-05 3.9465272e-05 2.3298927e-05 -392.73024 0 Loop time of 0.340459 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.728909331 -392.730239695 -392.730239695 Force two-norm initial, final = 0.401994 7.88708e-08 Force max component initial, final = 0.374037 5.52278e-08 Final line search alpha, max atom move = 1 5.52278e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26992 | 0.26992 | 0.26992 | 0.0 | 79.28 Neigh | 0.024149 | 0.024149 | 0.024149 | 0.0 | 7.09 Comm | 0.012014 | 0.012014 | 0.012014 | 0.0 | 3.53 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.13 Other | | 0.03385 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453312 -392.77189 -392.77189 -102.75529 104.45172 -61.641852 -351.07574 -392.77189 0 453400 -392.77359 -392.77359 -11.3245 -8.7148699 -24.291476 -0.96715373 -392.77359 0 453500 -392.77362 -392.77362 -0.75148176 0.66910865 -1.6604072 -1.2631467 -392.77362 0 453600 -392.77362 -392.77362 -0.4530512 -0.56964128 -0.49385643 -0.29565589 -392.77362 0 453700 -392.77362 -392.77362 0.072793918 0.05567859 0.27543229 -0.11272912 -392.77362 0 453800 -392.77362 -392.77362 0.00030594138 0.0021771337 0.001615147 -0.0028744566 -392.77362 0 453900 -392.77362 -392.77362 6.4527816e-05 5.2141518e-05 9.7309843e-05 4.4132085e-05 -392.77362 0 454000 -392.77362 -392.77362 2.129168e-08 -1.266554e-08 -1.5967479e-08 9.2508059e-08 -392.77362 0 454100 -392.77362 -392.77362 -9.3276212e-10 -5.0496556e-10 -1.1769266e-09 -1.1163942e-09 -392.77362 0 454174 -392.77362 -392.77362 3.0212488e-09 -6.3138789e-10 1.1051645e-08 -1.3565103e-09 -392.77362 0 Loop time of 0.563643 on 1 procs for 862 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.771885708 -392.773622848 -392.773622848 Force two-norm initial, final = 0.463861 1.43859e-11 Force max component initial, final = 0.422906 1.33109e-11 Final line search alpha, max atom move = 1 1.33109e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45663 | 0.45663 | 0.45663 | 0.0 | 81.01 Neigh | 0.029611 | 0.029611 | 0.029611 | 0.0 | 5.25 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 3.38 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.13 Other | | 0.05748 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454174 -392.81988 -392.81988 -116.53246 109.05245 -67.241405 -391.40841 -392.81988 0 454200 -392.82189 -392.82189 -8.7658229 -16.310208 -14.992895 5.0056341 -392.82189 0 454300 -392.82206 -392.82206 0.48920839 0.53044491 4.1639963 -3.226816 -392.82206 0 454400 -392.82206 -392.82206 -0.13194714 -0.040486165 -0.36317881 0.0078235497 -392.82206 0 454500 -392.82206 -392.82206 -0.077920027 -0.21409807 -0.065450466 0.045788456 -392.82206 0 454600 -392.82206 -392.82206 -0.0028029199 -0.0065793294 0.02124933 -0.02307876 -392.82206 0 454700 -392.82206 -392.82206 -0.00058361659 -0.00067904446 -0.00066384844 -0.00040795686 -392.82206 0 454717 -392.82206 -392.82206 8.0321071e-05 6.3376635e-05 0.00021826994 -4.0683362e-05 -392.82206 0 Loop time of 0.354766 on 1 procs for 543 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.819876185 -392.822056971 -392.822056971 Force two-norm initial, final = 0.514327 6.20564e-07 Force max component initial, final = 0.471395 2.62832e-07 Final line search alpha, max atom move = 1 2.62832e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28354 | 0.28354 | 0.28354 | 0.0 | 79.92 Neigh | 0.023234 | 0.023234 | 0.023234 | 0.0 | 6.55 Comm | 0.012357 | 0.012357 | 0.012357 | 0.0 | 3.48 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.13 Other | | 0.03508 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454717 -392.87154 -392.87154 -137.62055 86.265466 -69.396872 -429.73025 -392.87154 0 454800 -392.87407 -392.87407 0.96622726 13.852859 -10.227575 -0.72660221 -392.87407 0 454900 -392.8741 -392.8741 0.85251624 0.1018978 2.5954814 -0.13983046 -392.8741 0 455000 -392.8741 -392.8741 0.66058827 0.23930559 1.4389448 0.30351446 -392.8741 0 455100 -392.8741 -392.8741 0.032140731 0.057427858 -0.015158359 0.054152695 -392.8741 0 455149 -392.8741 -392.8741 0.0011240322 0.0093215562 -0.031578099 0.02562864 -392.8741 0 Loop time of 0.308233 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.871540398 -392.874103874 -392.874103874 Force two-norm initial, final = 0.553913 7.23373e-05 Force max component initial, final = 0.51743 3.8015e-05 Final line search alpha, max atom move = 1 3.8015e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23144 | 0.23144 | 0.23144 | 0.0 | 75.09 Neigh | 0.035637 | 0.035637 | 0.035637 | 0.0 | 11.56 Comm | 0.011341 | 0.011341 | 0.011341 | 0.0 | 3.68 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.12 Other | | 0.02936 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455149 -392.92395 -392.92395 -129.00493 102.43013 -64.542945 -424.90199 -392.92395 0 455200 -392.92618 -392.92618 15.13591 -4.2970809 37.73496 11.969849 -392.92618 0 455300 -392.92637 -392.92637 20.114893 12.385812 29.43601 18.522857 -392.92637 0 455400 -392.92637 -392.92637 0.93238127 0.70353542 2.0446208 0.048987617 -392.92637 0 455500 -392.92637 -392.92637 0.61070731 0.9611124 0.055455846 0.8155537 -392.92637 0 455600 -392.92637 -392.92637 -0.023401667 -0.016486286 -0.026574352 -0.027144364 -392.92637 0 455700 -392.92637 -392.92637 4.4185156e-05 0.00021582248 -0.00026275831 0.0001794913 -392.92637 0 455800 -392.92637 -392.92637 3.8755075e-06 3.7889597e-06 7.6629027e-06 1.7466012e-07 -392.92637 0 455853 -392.92637 -392.92637 8.5729046e-08 1.003765e-07 -6.8335182e-07 8.4016246e-07 -392.92637 0 Loop time of 0.491557 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.923951974 -392.926374973 -392.926374973 Force two-norm initial, final = 0.550264 1.33206e-09 Force max component initial, final = 0.511485 1.01154e-09 Final line search alpha, max atom move = 1 1.01154e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38914 | 0.38914 | 0.38914 | 0.0 | 79.16 Neigh | 0.03467 | 0.03467 | 0.03467 | 0.0 | 7.05 Comm | 0.017287 | 0.017287 | 0.017287 | 0.0 | 3.52 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.13 Other | | 0.04967 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455853 -392.9712 -392.9712 -100.6202 119.99541 -53.666138 -368.18987 -392.9712 0 455900 -392.9729 -392.9729 -2.9042019 -3.5391635 0.30203429 -5.4754765 -392.9729 0 456000 -392.97298 -392.97298 -0.86683875 -0.60251593 -0.96455654 -1.0334438 -392.97298 0 456100 -392.97298 -392.97298 -0.26907385 -0.39862145 0.20192853 -0.61052864 -392.97298 0 456200 -392.97298 -392.97298 0.41402718 0.65593564 0.22732422 0.35882167 -392.97298 0 456300 -392.97298 -392.97298 -0.13333723 -0.17295666 -0.13658531 -0.09046974 -392.97298 0 456400 -392.97298 -392.97298 -0.0078203664 -0.0070785153 -0.0094044289 -0.0069781549 -392.97298 0 456486 -392.97298 -392.97298 -0.00051388336 -0.00041710687 -0.0019416425 0.00081709933 -392.97298 0 Loop time of 0.416466 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.971200284 -392.972977002 -392.972977002 Force two-norm initial, final = 0.485849 2.81169e-06 Force max component initial, final = 0.443113 2.33652e-06 Final line search alpha, max atom move = 1 2.33652e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34012 | 0.34012 | 0.34012 | 0.0 | 81.67 Neigh | 0.018239 | 0.018239 | 0.018239 | 0.0 | 4.38 Comm | 0.014127 | 0.014127 | 0.014127 | 0.0 | 3.39 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.13 Other | | 0.04332 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456486 -393.00637 -393.00637 -68.539441 104.46642 -43.515093 -266.56965 -393.00637 0 456500 -393.00712 -393.00712 -5.8733315 -6.8433499 -11.529861 0.75321587 -393.00712 0 456600 -393.00729 -393.00729 -0.30076993 -0.10632478 -0.64221291 -0.1537721 -393.00729 0 456700 -393.00729 -393.00729 -0.06888825 -0.10740962 -0.084365112 -0.014890016 -393.00729 0 456800 -393.00729 -393.00729 0.066733679 0.039552911 0.07289922 0.087748905 -393.00729 0 456871 -393.00729 -393.00729 -0.00027264839 0.0056860569 0.019091021 -0.025595023 -393.00729 0 Loop time of 0.261496 on 1 procs for 385 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.006374139 -393.007294117 -393.007294117 Force two-norm initial, final = 0.359355 4.13702e-05 Force max component initial, final = 0.320759 3.08027e-05 Final line search alpha, max atom move = 1 3.08027e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20546 | 0.20546 | 0.20546 | 0.0 | 78.57 Neigh | 0.02014 | 0.02014 | 0.02014 | 0.0 | 7.70 Comm | 0.0093434 | 0.0093434 | 0.0093434 | 0.0 | 3.57 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.13 Other | | 0.02615 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456871 -393.02402 -393.02402 -38.988219 49.227143 -34.762659 -131.42914 -393.02402 0 456900 -393.02424 -393.02424 -4.9238232 -0.067992516 -12.492807 -2.2106705 -393.02424 0 457000 -393.02426 -393.02426 0.58651342 0.42741434 0.43833931 0.89378661 -393.02426 0 457100 -393.02426 -393.02426 0.071732326 -0.27060553 -0.083444589 0.5692471 -393.02426 0 457200 -393.02426 -393.02426 0.072931257 0.081758792 0.047078034 0.089956944 -393.02426 0 457300 -393.02426 -393.02426 -0.00029189155 -0.0010991999 -0.0013225189 0.0015460441 -393.02426 0 457396 -393.02426 -393.02426 -0.002622661 -0.0024132328 -0.0037302219 -0.0017245283 -393.02426 0 Loop time of 0.33058 on 1 procs for 525 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 = -393.024023332 -393.024259825 -393.024259825 Force two-norm initial, final = 0.179688 5.75107e-06 Force max component initial, final = 0.158129 4.48799e-06 Final line search alpha, max atom move = 1 4.48799e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27098 | 0.27098 | 0.27098 | 0.0 | 81.97 Neigh | 0.013417 | 0.013417 | 0.013417 | 0.0 | 4.06 Comm | 0.011189 | 0.011189 | 0.011189 | 0.0 | 3.38 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.13 Other | | 0.03447 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457396 -393.02099 -393.02099 13.336559 11.307562 -11.295674 39.997791 -393.02099 0 457400 -393.021 -393.021 -50.315398 -95.600072 -74.222339 18.876218 -393.021 0 457500 -393.02104 -393.02104 -0.82117162 -1.0127719 -0.56232173 -0.88842122 -393.02104 0 457600 -393.02104 -393.02104 -0.60008331 -0.6892328 -0.46233422 -0.64868293 -393.02104 0 457700 -393.02104 -393.02104 -0.17740877 -0.04299155 -0.26639929 -0.22283547 -393.02104 0 457800 -393.02104 -393.02104 -0.074661112 0.43617503 -0.15354526 -0.50661311 -393.02104 0 457900 -393.02104 -393.02104 -0.019951285 -0.16251101 -0.31949748 0.42215464 -393.02104 0 458000 -393.02104 -393.02104 -0.016253538 -0.22246209 0.25812438 -0.084422901 -393.02104 0 458100 -393.02104 -393.02104 -0.049048432 0.0033233818 -0.7775168 0.62704812 -393.02104 0 458200 -393.02104 -393.02104 0.0089590504 0.0078780557 0.012390381 0.0066087146 -393.02104 0 458300 -393.02104 -393.02104 6.9215716e-06 -2.3657424e-05 -1.0553018e-05 5.4975157e-05 -393.02104 0 458400 -393.02104 -393.02104 1.0636427e-05 3.0098973e-05 9.4907236e-06 -7.680416e-06 -393.02104 0 458500 -393.02104 -393.02104 -1.7802185e-08 -1.6496556e-08 -3.4948799e-08 -1.9611985e-09 -393.02104 0 458517 -393.02104 -393.02104 -2.1413806e-07 -2.5350529e-07 -2.1062872e-07 -1.7828017e-07 -393.02104 0 Loop time of 0.681166 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.020987434 -393.021039953 -393.021039953 Force two-norm initial, final = 0.0564691 4.55443e-10 Force max component initial, final = 0.0481206 3.04992e-10 Final line search alpha, max atom move = 1 3.04992e-10 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5803 | 0.5803 | 0.5803 | 0.0 | 85.19 Neigh | 0.0043683 | 0.0043683 | 0.0043683 | 0.0 | 0.64 Comm | 0.022225 | 0.022225 | 0.022225 | 0.0 | 3.26 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.03 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.14 Other | | 0.07311 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13218 Ave neighs/atom = 113.948 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458517 -392.99717 -392.99717 65.401905 -30.873001 12.533883 214.54483 -392.99717 0 458600 -392.99774 -392.99774 -6.5954374 0.58658301 -7.7780249 -12.59487 -392.99774 0 458700 -392.99774 -392.99774 0.098897347 1.0698535 -0.18584677 -0.58731471 -392.99774 0 458800 -392.99775 -392.99775 0.048730528 0.043945875 0.038342128 0.063903581 -392.99775 0 458900 -392.99775 -392.99775 0.058951448 0.038086817 0.092613336 0.04615419 -392.99775 0 459000 -392.99775 -392.99775 -0.00025455024 -0.00018000032 -0.00032302911 -0.0002606213 -392.99775 0 459100 -392.99775 -392.99775 -3.9718077e-06 -5.5045459e-06 -4.59285e-06 -1.8180271e-06 -392.99775 0 459200 -392.99775 -392.99775 -4.44632e-08 -1.2632015e-07 1.4314582e-08 -2.1384035e-08 -392.99775 0 459249 -392.99775 -392.99775 7.8862044e-09 -1.1447067e-08 -8.2403899e-09 4.334607e-08 -392.99775 0 Loop time of 0.461624 on 1 procs for 732 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.997170838 -392.99774514 -392.99774514 Force two-norm initial, final = 0.271528 5.49631e-11 Force max component initial, final = 0.25812 5.21449e-11 Final line search alpha, max atom move = 1 5.21449e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38192 | 0.38192 | 0.38192 | 0.0 | 82.73 Neigh | 0.014699 | 0.014699 | 0.014699 | 0.0 | 3.18 Comm | 0.015504 | 0.015504 | 0.015504 | 0.0 | 3.36 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.04 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.14 Other | | 0.0487 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459249 -392.95564 -392.95564 103.14858 -83.220674 29.297431 363.36898 -392.95564 0 459300 -392.95711 -392.95711 -15.973598 -31.345416 7.3003393 -23.875717 -392.95711 0 459400 -392.95717 -392.95717 -2.6570828 -5.9112638 0.38030704 -2.4402917 -392.95717 0 459500 -392.95717 -392.95717 -0.43897674 1.0240515 -0.54728432 -1.7936974 -392.95717 0 459600 -392.95717 -392.95717 -0.27873126 -0.066539846 -0.57749759 -0.19215634 -392.95717 0 459700 -392.95717 -392.95717 0.081635877 0.11800464 0.15733925 -0.030436255 -392.95717 0 459800 -392.95717 -392.95717 0.088476101 0.048788701 0.11255875 0.10408086 -392.95717 0 459900 -392.95717 -392.95717 0.016247125 0.024726034 0.050852926 -0.026837583 -392.95717 0 460000 -392.95717 -392.95717 -0.016971414 -0.016266278 -0.014401926 -0.020246038 -392.95717 0 460058 -392.95717 -392.95717 -3.128258e-05 -7.9257776e-05 -5.3801672e-05 3.9211706e-05 -392.95717 0 Loop time of 0.546288 on 1 procs for 809 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.955636015 -392.957170858 -392.957170858 Force two-norm initial, final = 0.465962 4.71866e-07 Force max component initial, final = 0.43721 9.53984e-08 Final line search alpha, max atom move = 1 9.53984e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44778 | 0.44778 | 0.44778 | 0.0 | 81.97 Neigh | 0.021515 | 0.021515 | 0.021515 | 0.0 | 3.94 Comm | 0.018532 | 0.018532 | 0.018532 | 0.0 | 3.39 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.13 Other | | 0.0576 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460058 -392.90204 -392.90204 143.43322 -97.894121 46.597705 481.59606 -392.90204 0 460100 -392.90452 -392.90452 20.693156 56.521513 -11.878427 17.436384 -392.90452 0 460200 -392.90464 -392.90464 -0.54158954 0.10785697 -0.93620872 -0.79641686 -392.90464 0 460300 -392.90464 -392.90464 -0.44021461 -0.42574019 -0.77737052 -0.11753311 -392.90464 0 460400 -392.90464 -392.90464 -0.65738217 -0.75856973 -0.61806412 -0.59551267 -392.90464 0 460500 -392.90464 -392.90464 0.090849781 0.092223838 -0.060937085 0.24126259 -392.90464 0 460600 -392.90464 -392.90464 0.32084812 0.25428939 0.078766353 0.62948863 -392.90464 0 460700 -392.90464 -392.90464 0.031615733 -0.036155536 0.14400213 -0.012999393 -392.90464 0 460722 -392.90464 -392.90464 0.021463503 0.015586158 -0.011090796 0.059895148 -392.90464 0 Loop time of 0.416472 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.902037845 -392.904638565 -392.904638565 Force two-norm initial, final = 0.614707 8.21082e-05 Force max component initial, final = 0.579548 7.20638e-05 Final line search alpha, max atom move = 1 7.20638e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34086 | 0.34086 | 0.34086 | 0.0 | 81.85 Neigh | 0.018532 | 0.018532 | 0.018532 | 0.0 | 4.45 Comm | 0.014075 | 0.014075 | 0.014075 | 0.0 | 3.38 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.13 Other | | 0.04232 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460722 -392.84365 -392.84365 174.44225 -88.842442 58.799631 553.36956 -392.84365 0 460800 -392.84694 -392.84694 -1.2994295 -0.54811951 12.91043 -16.260599 -392.84694 0 460900 -392.84699 -392.84699 0.23060791 -0.40478799 0.46631947 0.63029225 -392.84699 0 461000 -392.84699 -392.84699 -0.47054425 -0.75064706 -0.56011996 -0.10086574 -392.84699 0 461100 -392.84699 -392.84699 0.19463388 0.27958789 -0.17299755 0.4773113 -392.84699 0 461200 -392.84699 -392.84699 0.013949276 -0.018556835 0.016823586 0.043581076 -392.84699 0 461300 -392.84699 -392.84699 0.0025845835 0.0028785762 0.00078222379 0.0040929504 -392.84699 0 461400 -392.84699 -392.84699 0.00075652887 0.0032836359 -0.0014603973 0.00044634807 -392.84699 0 461500 -392.84699 -392.84699 -5.6061187e-09 1.7108351e-08 -7.0596287e-09 -2.6867078e-08 -392.84699 0 461529 -392.84699 -392.84699 -4.8722328e-09 -1.6867311e-08 7.9849925e-09 -5.73438e-09 -392.84699 0 Loop time of 0.545978 on 1 procs for 807 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 = -392.843647481 -392.846992592 -392.846992592 Force two-norm initial, final = 0.701452 5.48807e-11 Force max component initial, final = 0.666061 2.03125e-11 Final line search alpha, max atom move = 1 2.03125e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43572 | 0.43572 | 0.43572 | 0.0 | 79.80 Neigh | 0.035239 | 0.035239 | 0.035239 | 0.0 | 6.45 Comm | 0.018955 | 0.018955 | 0.018955 | 0.0 | 3.47 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.13 Other | | 0.05523 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13174 ave 13174 max 13174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13174 Ave neighs/atom = 113.569 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461529 -392.8156 -392.8156 96.818682 36.342516 -24.390121 278.50365 -392.8156 0 461600 -392.81649 -392.81649 0.097476033 2.7437853 3.1825928 -5.63395 -392.81649 0 461700 -392.8165 -392.8165 -0.58295098 -0.40375227 -0.9470746 -0.39802606 -392.8165 0 461800 -392.8165 -392.8165 -0.16646116 -0.38295701 -0.064551908 -0.051874548 -392.8165 0 461900 -392.8165 -392.8165 0.21913535 0.26494703 0.24261302 0.14984599 -392.8165 0 461984 -392.8165 -392.8165 -0.00443052 7.0913164e-05 -0.0071232457 -0.0062392274 -392.8165 0 Loop time of 0.297866 on 1 procs for 455 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 = -392.815604732 -392.816504342 -392.816504342 Force two-norm initial, final = 0.351587 2.52596e-05 Force max component initial, final = 0.335311 8.57806e-06 Final line search alpha, max atom move = 1 8.57806e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23926 | 0.23926 | 0.23926 | 0.0 | 80.32 Neigh | 0.01796 | 0.01796 | 0.01796 | 0.0 | 6.03 Comm | 0.010315 | 0.010315 | 0.010315 | 0.0 | 3.46 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.14 Other | | 0.02983 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13174 ave 13174 max 13174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13174 Ave neighs/atom = 113.569 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461984 -392.75425 -392.75425 196.76065 -63.951086 57.517681 596.71534 -392.75425 0 462000 -392.75754 -392.75754 81.940758 158.80485 -25.26435 112.28178 -392.75754 0 462100 -392.75809 -392.75809 3.2729296 8.3178484 2.1468865 -0.64594614 -392.75809 0 462200 -392.75809 -392.75809 -0.81245072 0.06179652 -2.8007386 0.30158988 -392.75809 0 462300 -392.75809 -392.75809 0.069943328 0.061443411 0.22690997 -0.078523397 -392.75809 0 462400 -392.75809 -392.75809 -0.051366679 -0.44809592 0.069641103 0.22435478 -392.75809 0 462500 -392.75809 -392.75809 4.1938576e-06 -6.1514888e-05 -0.00010724723 0.00018134369 -392.75809 0 462600 -392.75809 -392.75809 -4.2282026e-08 -4.5753713e-07 -1.5262701e-07 4.8331806e-07 -392.75809 0 462677 -392.75809 -392.75809 -5.4980665e-09 -3.7976351e-08 1.0717598e-08 1.0764553e-08 -392.75809 0 Loop time of 0.465509 on 1 procs for 693 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.754245707 -392.758090524 -392.758090524 Force two-norm initial, final = 0.750572 4.94802e-11 Force max component initial, final = 0.718543 4.5753e-11 Final line search alpha, max atom move = 1 4.5753e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38198 | 0.38198 | 0.38198 | 0.0 | 82.06 Neigh | 0.01877 | 0.01877 | 0.01877 | 0.0 | 4.03 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 3.37 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.04 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.15 Other | | 0.04822 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462677 -392.70191 -392.70191 169.57556 -89.45392 49.864848 548.31576 -392.70191 0 462700 -392.70478 -392.70478 31.623889 32.957019 75.671024 -13.756375 -392.70478 0 462800 -392.70508 -392.70508 -0.74951654 -0.72927264 -0.94524731 -0.57402967 -392.70508 0 462900 -392.70508 -392.70508 -0.035536659 0.16882674 0.16876812 -0.44420483 -392.70508 0 463000 -392.70508 -392.70508 -0.017948428 -0.017010117 -0.017204755 -0.019630413 -392.70508 0 463100 -392.70508 -392.70508 -6.6539761e-05 -0.00041963038 0.00054513961 -0.00032512851 -392.70508 0 463116 -392.70508 -392.70508 4.9528036e-06 1.9908255e-05 -6.4605525e-06 1.4107078e-06 -392.70508 0 Loop time of 0.324675 on 1 procs for 439 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -392.701913159 -392.705082849 -392.705082849 Force two-norm initial, final = 0.693699 1.05346e-07 Force max component initial, final = 0.660476 2.68652e-08 Final line search alpha, max atom move = 0.5 1.34326e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25558 | 0.25558 | 0.25558 | 0.0 | 78.72 Neigh | 0.024065 | 0.024065 | 0.024065 | 0.0 | 7.41 Comm | 0.011557 | 0.011557 | 0.011557 | 0.0 | 3.56 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.13 Other | | 0.03297 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463116 -392.6557 -392.6557 128.06242 -113.5545 37.088237 460.65351 -392.6557 0 463200 -392.65793 -392.65793 -7.8224371 -13.118731 -17.476599 7.1280186 -392.65793 0 463300 -392.65794 -392.65794 -0.55480882 -0.3259523 -1.0908007 -0.24767346 -392.65794 0 463400 -392.65794 -392.65794 -0.57854722 -0.44690602 -0.29604816 -0.9926875 -392.65794 0 463500 -392.65794 -392.65794 -0.99222169 -2.5192194 -1.2045385 0.74709281 -392.65794 0 463600 -392.65794 -392.65794 -0.33476183 -1.0945977 0.20510909 -0.11479685 -392.65794 0 463700 -392.65794 -392.65794 -0.080348279 -0.0054911666 -0.025706639 -0.20984703 -392.65794 0 463800 -392.65794 -392.65794 -0.12242862 -0.28456662 -0.11818129 0.035462052 -392.65794 0 463900 -392.65794 -392.65794 0.0017750434 -0.013071483 0.013279917 0.0051166962 -392.65794 0 464000 -392.65794 -392.65794 7.2060122e-05 -0.000479398 -5.4661371e-05 0.00075023974 -392.65794 0 464066 -392.65794 -392.65794 2.4323058e-05 1.2466514e-05 3.7307878e-05 2.3194781e-05 -392.65794 0 Loop time of 0.622917 on 1 procs for 950 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.655703064 -392.657941686 -392.657941686 Force two-norm initial, final = 0.591779 5.90837e-08 Force max component initial, final = 0.555038 4.49594e-08 Final line search alpha, max atom move = 1 4.49594e-08 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51321 | 0.51321 | 0.51321 | 0.0 | 82.39 Neigh | 0.023252 | 0.023252 | 0.023252 | 0.0 | 3.73 Comm | 0.020737 | 0.020737 | 0.020737 | 0.0 | 3.33 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.15 Other | | 0.06465 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464066 -392.61628 -392.61628 112.2511 -71.438681 28.056248 380.13572 -392.61628 0 464100 -392.61776 -392.61776 6.6831709 1.0939213 -4.8497025 23.805294 -392.61776 0 464200 -392.61784 -392.61784 1.6226383 0.69631922 2.487634 1.6839616 -392.61784 0 464300 -392.61784 -392.61784 -0.25367042 0.64004815 -1.1075291 -0.29353029 -392.61784 0 464400 -392.61784 -392.61784 -0.6223784 -0.84431505 -0.29735999 -0.72546016 -392.61784 0 464500 -392.61784 -392.61784 -0.088318078 -0.16812151 -0.29672171 0.19988899 -392.61784 0 464600 -392.61784 -392.61784 -9.1305696e-06 -0.00038273806 0.00019917257 0.00015617379 -392.61784 0 464628 -392.61784 -392.61784 -1.7218216e-05 -0.00078474976 0.00081150908 -7.8413965e-05 -392.61784 0 Loop time of 0.367007 on 1 procs for 562 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 = -392.616279026 -392.617842243 -392.617842243 Force two-norm initial, final = 0.483451 1.36995e-06 Force max component initial, final = 0.458122 9.78152e-07 Final line search alpha, max atom move = 1 9.78152e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29897 | 0.29897 | 0.29897 | 0.0 | 81.46 Neigh | 0.017762 | 0.017762 | 0.017762 | 0.0 | 4.84 Comm | 0.012847 | 0.012847 | 0.012847 | 0.0 | 3.50 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.04 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.14 Other | | 0.0368 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 59 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464628 -392.58555 -392.58555 100.05565 -22.962827 21.370195 301.75958 -392.58555 0 464700 -392.58655 -392.58655 -1.0223028 9.5118499 -11.928618 -0.65014059 -392.58655 0 464800 -392.58656 -392.58656 -0.22768012 -0.13385878 -0.22738903 -0.32179255 -392.58656 0 464900 -392.58656 -392.58656 -0.02514783 -0.013456583 -0.077540519 0.015553613 -392.58656 0 465000 -392.58656 -392.58656 3.0497227e-05 -0.00049515381 6.042361e-05 0.00052622189 -392.58656 0 465100 -392.58656 -392.58656 3.7498772e-06 5.8427757e-07 6.4938206e-06 4.1715334e-06 -392.58656 0 465200 -392.58656 -392.58656 -4.0747402e-09 -3.1939088e-09 6.6867481e-09 -1.571706e-08 -392.58656 0 465283 -392.58656 -392.58656 1.207685e-08 1.3642438e-08 9.3078535e-09 1.3280259e-08 -392.58656 0 Loop time of 0.429361 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.585552727 -392.586563506 -392.586563506 Force two-norm initial, final = 0.379019 3.14483e-11 Force max component initial, final = 0.363735 1.64477e-11 Final line search alpha, max atom move = 1 1.64477e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35659 | 0.35659 | 0.35659 | 0.0 | 83.05 Neigh | 0.013544 | 0.013544 | 0.013544 | 0.0 | 3.15 Comm | 0.014172 | 0.014172 | 0.014172 | 0.0 | 3.30 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.15 Other | | 0.04432 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465283 -392.56439 -392.56439 75.176798 0.12529738 9.2351694 216.16993 -392.56439 0 465300 -392.56486 -392.56486 -13.383263 -12.191378 -16.030737 -11.927672 -392.56486 0 465400 -392.56492 -392.56492 -0.72570235 4.6657493 4.902238 -11.745094 -392.56492 0 465500 -392.56492 -392.56492 0.062704387 0.54100335 -0.057969252 -0.29492093 -392.56492 0 465600 -392.56492 -392.56492 0.0070588161 0.0038375858 -0.036319845 0.053658707 -392.56492 0 465700 -392.56492 -392.56492 0.0014576372 -0.023703676 0.021203597 0.0068729917 -392.56492 0 465800 -392.56492 -392.56492 0.00030147077 0.00027742001 0.00035727946 0.00026971285 -392.56492 0 465823 -392.56492 -392.56492 -2.5245787e-05 -4.2670564e-06 3.7111732e-05 -0.00010858204 -392.56492 0 Loop time of 0.33488 on 1 procs for 540 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.56439299 -392.564918264 -392.564918264 Force two-norm initial, final = 0.270412 1.48527e-07 Force max component initial, final = 0.260611 1.30902e-07 Final line search alpha, max atom move = 1 1.30902e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27861 | 0.27861 | 0.27861 | 0.0 | 83.20 Neigh | 0.010969 | 0.010969 | 0.010969 | 0.0 | 3.28 Comm | 0.011038 | 0.011038 | 0.011038 | 0.0 | 3.30 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.14 Other | | 0.0337 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465823 -392.55239 -392.55239 41.008687 -1.8462368 -2.4845252 127.35682 -392.55239 0 465900 -392.55256 -392.55256 -0.23282174 -4.8087112 1.3925971 2.7176489 -392.55256 0 466000 -392.55256 -392.55256 -0.0055454237 0.029475396 0.037754214 -0.083865881 -392.55256 0 466081 -392.55256 -392.55256 0.0067585569 0.019139116 0.0034330059 -0.0022964512 -392.55256 0 Loop time of 0.168636 on 1 procs for 258 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 = -392.552385328 -392.552564656 -392.552564656 Force two-norm initial, final = 0.158913 3.23772e-05 Force max component initial, final = 0.153559 2.30784e-05 Final line search alpha, max atom move = 1 2.30784e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13677 | 0.13677 | 0.13677 | 0.0 | 81.10 Neigh | 0.0090981 | 0.0090981 | 0.0090981 | 0.0 | 5.40 Comm | 0.0057058 | 0.0057058 | 0.0057058 | 0.0 | 3.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.15 Other | | 0.01678 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466081 -392.54875 -392.54875 11.716114 -4.1902684 -3.7097309 43.048342 -392.54875 0 466100 -392.54877 -392.54877 -1.0529011 -2.3980383 -1.5670012 0.80633604 -392.54877 0 466200 -392.54877 -392.54877 0.12269098 -0.056145488 0.055476283 0.36874213 -392.54877 0 466300 -392.54877 -392.54877 0.13986151 -0.028217441 0.27466409 0.17313787 -392.54877 0 466400 -392.54877 -392.54877 0.14262263 0.14026722 0.23585945 0.051741223 -392.54877 0 466500 -392.54877 -392.54877 -0.093094011 -0.074991079 -0.12109449 -0.083196468 -392.54877 0 466600 -392.54877 -392.54877 0.00077479905 0.0015326422 -0.00078904223 0.0015807972 -392.54877 0 466700 -392.54877 -392.54877 1.4559207e-06 7.5346677e-06 -2.0517352e-06 -1.1151703e-06 -392.54877 0 466800 -392.54877 -392.54877 -3.325687e-08 6.9218404e-07 -6.6940529e-07 -1.2254936e-07 -392.54877 0 466900 -392.54877 -392.54877 -5.1953902e-09 -1.359305e-08 5.0983747e-09 -7.0914958e-09 -392.54877 0 466958 -392.54877 -392.54877 1.1954533e-08 3.2836628e-09 2.2599081e-08 9.9808542e-09 -392.54877 0 Loop time of 0.563702 on 1 procs for 877 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.548748697 -392.54876934 -392.54876934 Force two-norm initial, final = 0.0539518 3.11839e-11 Force max component initial, final = 0.0519087 2.72513e-11 Final line search alpha, max atom move = 1 2.72513e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48377 | 0.48377 | 0.48377 | 0.0 | 85.82 Neigh | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.10 Comm | 0.017845 | 0.017845 | 0.017845 | 0.0 | 3.17 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.14 Other | | 0.06053 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466958 -392.55328 -392.55328 -10.135002 7.8702193 -1.7114821 -36.563744 -392.55328 0 467000 -392.55331 -392.55331 1.3439333 -1.6061746 2.2780184 3.3599561 -392.55331 0 467100 -392.55331 -392.55331 0.73511931 -0.76414677 1.8422523 1.1272524 -392.55331 0 467200 -392.55331 -392.55331 0.28274585 0.6167647 0.34109149 -0.10961864 -392.55331 0 467300 -392.55331 -392.55331 0.10440979 0.10985114 -0.12463104 0.32800929 -392.55331 0 467400 -392.55331 -392.55331 -0.013455695 -0.0068011419 -0.020037198 -0.013528745 -392.55331 0 467500 -392.55331 -392.55331 2.6233285e-06 2.3778248e-06 2.9108528e-06 2.581308e-06 -392.55331 0 467600 -392.55331 -392.55331 4.9177058e-08 1.616961e-08 7.6140254e-08 5.522131e-08 -392.55331 0 467627 -392.55331 -392.55331 -3.7605104e-09 6.8143544e-08 -2.8805083e-08 -5.0619992e-08 -392.55331 0 Loop time of 0.414173 on 1 procs for 669 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 = -392.553279405 -392.553310257 -392.553310257 Force two-norm initial, final = 0.0485816 1.08475e-10 Force max component initial, final = 0.0440903 8.21684e-11 Final line search alpha, max atom move = 1 8.21684e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35436 | 0.35436 | 0.35436 | 0.0 | 85.56 Neigh | 0.003022 | 0.003022 | 0.003022 | 0.0 | 0.73 Comm | 0.012945 | 0.012945 | 0.012945 | 0.0 | 3.13 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.04 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.13 Other | | 0.04315 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467627 -392.56655 -392.56655 -41.897604 2.0057468 -4.0388901 -123.65967 -392.56655 0 467700 -392.56678 -392.56678 0.23428943 -1.2086924 1.6715281 0.24003264 -392.56678 0 467800 -392.56678 -392.56678 -0.24668998 -1.0923292 0.21701814 0.13524112 -392.56678 0 467900 -392.56678 -392.56678 -0.11352938 -0.093225968 -0.016790436 -0.23057175 -392.56678 0 468000 -392.56678 -392.56678 0.15749843 0.23105829 0.18128235 0.060154659 -392.56678 0 468100 -392.56678 -392.56678 0.00095249111 0.013857779 -0.0021449832 -0.0088553226 -392.56678 0 468136 -392.56678 -392.56678 0.001428473 0.003121479 -0.0087807789 0.0099447188 -392.56678 0 Loop time of 0.331625 on 1 procs for 509 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.56655427 -392.566778986 -392.566778986 Force two-norm initial, final = 0.15607 1.65444e-05 Force max component initial, final = 0.149112 1.19917e-05 Final line search alpha, max atom move = 1 1.19917e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27893 | 0.27893 | 0.27893 | 0.0 | 84.11 Neigh | 0.0071039 | 0.0071039 | 0.0071039 | 0.0 | 2.14 Comm | 0.010701 | 0.010701 | 0.010701 | 0.0 | 3.23 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.14 Other | | 0.03433 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468136 -392.58944 -392.58944 -74.441421 5.3873746 -16.339649 -212.37199 -392.58944 0 468200 -392.59006 -392.59006 -4.593929 -8.031543 -5.8064386 0.05619464 -392.59006 0 468300 -392.59007 -392.59007 0.1576876 0.07888259 0.26333038 0.13084982 -392.59007 0 468400 -392.59007 -392.59007 0.026852351 0.053277448 -0.09695564 0.12423524 -392.59007 0 468500 -392.59007 -392.59007 -0.0025087612 0.013002656 -0.00083057611 -0.019698364 -392.59007 0 468517 -392.59007 -392.59007 -0.031227724 -0.022541614 -0.020990867 -0.050150693 -392.59007 0 Loop time of 0.240122 on 1 procs for 381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.589443408 -392.590069966 -392.590069966 Force two-norm initial, final = 0.267411 7.63009e-05 Force max component initial, final = 0.256062 6.0469e-05 Final line search alpha, max atom move = 1 6.0469e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19778 | 0.19778 | 0.19778 | 0.0 | 82.37 Neigh | 0.010159 | 0.010159 | 0.010159 | 0.0 | 4.23 Comm | 0.0078835 | 0.0078835 | 0.0078835 | 0.0 | 3.28 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.03 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.12 Other | | 0.02394 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468517 -392.62229 -392.62229 -93.140416 34.996007 -24.957071 -289.46019 -392.62229 0 468600 -392.62342 -392.62342 0.44093283 3.1247499 1.3266716 -3.1286231 -392.62342 0 468700 -392.62343 -392.62343 -0.72575245 -0.351492 -0.51939819 -1.3063671 -392.62343 0 468800 -392.62343 -392.62343 0.00012108452 0.23156164 -0.28058711 0.049388724 -392.62343 0 468900 -392.62343 -392.62343 -0.10744509 -0.17420693 -0.10394385 -0.044184485 -392.62343 0 469000 -392.62343 -392.62343 -0.010023853 -0.010377466 -0.017527939 -0.0021661522 -392.62343 0 469100 -392.62343 -392.62343 -0.024126851 -0.012325177 -0.026478213 -0.033577164 -392.62343 0 469127 -392.62343 -392.62343 0.0045624084 0.012805579 0.0029943491 -0.0021127026 -392.62343 0 Loop time of 0.389887 on 1 procs for 610 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 = -392.622285362 -392.623429558 -392.623429558 Force two-norm initial, final = 0.366326 1.63249e-05 Force max component initial, final = 0.348956 1.54337e-05 Final line search alpha, max atom move = 1 1.54337e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32289 | 0.32289 | 0.32289 | 0.0 | 82.82 Neigh | 0.014211 | 0.014211 | 0.014211 | 0.0 | 3.64 Comm | 0.012941 | 0.012941 | 0.012941 | 0.0 | 3.32 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.14 Other | | 0.03922 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469127 -392.66408 -392.66408 -96.78268 86.088939 -29.645986 -346.79099 -392.66408 0 469200 -392.6657 -392.6657 -0.86487988 -6.0984744 -5.7341467 9.2379815 -392.6657 0 469300 -392.66572 -392.66572 -2.5267206 -1.2359049 -5.0337522 -1.3105045 -392.66572 0 469400 -392.66573 -392.66573 -0.20508492 0.33256851 -1.794393 0.84656977 -392.66573 0 469500 -392.66573 -392.66573 -0.025810351 0.27228816 -0.099758855 -0.24996036 -392.66573 0 469600 -392.66573 -392.66573 0.18201309 -0.0018888777 0.088996964 0.4589312 -392.66573 0 469700 -392.66573 -392.66573 -0.0015786929 -0.001193889 -0.0026827063 -0.00085948353 -392.66573 0 469800 -392.66573 -392.66573 0.00084429919 0.00091615023 0.0015382275 7.8519789e-05 -392.66573 0 469900 -392.66573 -392.66573 1.2749068e-10 2.4762017e-09 -9.3937931e-10 -1.1543503e-09 -392.66573 0 469934 -392.66573 -392.66573 -1.0141147e-08 -4.2420687e-08 6.0281542e-08 -4.8284295e-08 -392.66573 0 Loop time of 0.54179 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.664080354 -392.665726763 -392.665726763 Force two-norm initial, final = 0.447941 1.06918e-10 Force max component initial, final = 0.41799 7.26455e-11 Final line search alpha, max atom move = 1 7.26455e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43882 | 0.43882 | 0.43882 | 0.0 | 81.00 Neigh | 0.029699 | 0.029699 | 0.029699 | 0.0 | 5.48 Comm | 0.018281 | 0.018281 | 0.018281 | 0.0 | 3.37 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.13 Other | | 0.05414 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469934 -392.71274 -392.71274 -105.33201 117.50253 -37.735071 -395.7635 -392.71274 0 470000 -392.71488 -392.71488 -11.813008 -19.991707 -9.1588256 -6.2884901 -392.71488 0 470100 -392.71492 -392.71492 0.5365957 -2.4803556 1.9936175 2.0965252 -392.71492 0 470200 -392.71492 -392.71492 -0.0072638869 0.011782651 -0.034483034 0.00090872275 -392.71492 0 470300 -392.71492 -392.71492 0.00022086098 -0.00033602969 0.0006540443 0.00034456833 -392.71492 0 470400 -392.71492 -392.71492 -3.4163791e-07 -3.9149951e-07 -3.2883457e-07 -3.0457964e-07 -392.71492 0 470443 -392.71492 -392.71492 2.0714644e-08 1.409622e-08 2.8632338e-08 1.9415376e-08 -392.71492 0 Loop time of 0.360781 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.712740806 -392.714917491 -392.714917491 Force two-norm initial, final = 0.517525 4.96067e-11 Force max component initial, final = 0.476919 3.44979e-11 Final line search alpha, max atom move = 1 3.44979e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27919 | 0.27919 | 0.27919 | 0.0 | 77.39 Neigh | 0.033734 | 0.033734 | 0.033734 | 0.0 | 9.35 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 3.53 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.12 Other | | 0.03462 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470443 -392.76703 -392.76703 -143.99774 77.909687 -48.748534 -461.15437 -392.76703 0 470500 -392.76982 -392.76982 -9.0849735 17.746931 -17.840134 -27.161718 -392.76982 0 470600 -392.76997 -392.76997 0.61412137 -0.67609459 -9.3243017 11.84276 -392.76997 0 470700 -392.76998 -392.76998 0.19920061 0.015010799 -0.21101641 0.79360744 -392.76998 0 470800 -392.76998 -392.76998 -0.0018127699 0.0076872558 0.01947641 -0.032601976 -392.76998 0 470900 -392.76998 -392.76998 -0.013837655 0.027408954 -0.018600161 -0.050321758 -392.76998 0 470904 -392.76998 -392.76998 -0.059744842 -0.078160873 -0.067303984 -0.03376967 -392.76998 0 Loop time of 0.316848 on 1 procs for 461 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.767034325 -392.769976559 -392.769976559 Force two-norm initial, final = 0.587579 0.000133576 Force max component initial, final = 0.555595 9.4124e-05 Final line search alpha, max atom move = 1 9.4124e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24812 | 0.24812 | 0.24812 | 0.0 | 78.31 Neigh | 0.02696 | 0.02696 | 0.02696 | 0.0 | 8.51 Comm | 0.011081 | 0.011081 | 0.011081 | 0.0 | 3.50 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.13 Other | | 0.03017 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470904 -392.82665 -392.82665 -171.26458 53.537523 -54.639418 -512.69184 -392.82665 0 471000 -392.8301 -392.8301 7.3674067 7.2052638 7.6011267 7.2958296 -392.8301 0 471100 -392.83016 -392.83016 1.0904274 -0.88167499 4.4208693 -0.26791222 -392.83016 0 471200 -392.83016 -392.83016 0.4488452 1.3131874 -0.22412188 0.25747006 -392.83016 0 471300 -392.83016 -392.83016 -0.047819076 -0.27395434 0.2753633 -0.14486618 -392.83016 0 471400 -392.83016 -392.83016 0.027269681 0.033801973 0.030752478 0.017254593 -392.83016 0 471497 -392.83016 -392.83016 -0.018964366 -0.016998758 -0.025770631 -0.014123711 -392.83016 0 Loop time of 0.408891 on 1 procs for 593 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.826645068 -392.830164798 -392.830164798 Force two-norm initial, final = 0.646898 4.62831e-05 Force max component initial, final = 0.61751 3.10306e-05 Final line search alpha, max atom move = 1 3.10306e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32559 | 0.32559 | 0.32559 | 0.0 | 79.63 Neigh | 0.02873 | 0.02873 | 0.02873 | 0.0 | 7.03 Comm | 0.014071 | 0.014071 | 0.014071 | 0.0 | 3.44 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.13 Other | | 0.03986 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471497 -392.88861 -392.88861 -172.01894 56.209785 -51.606126 -520.66048 -392.88861 0 471500 -392.88897 -392.88897 174.40019 -95.871064 127.65345 491.41817 -392.88897 0 471600 -392.89209 -392.89209 -1.5397573 2.7329481 -2.8287109 -4.5235091 -392.89209 0 471700 -392.89212 -392.89212 -0.72334636 -0.15750241 -0.98844785 -1.0240888 -392.89212 0 471800 -392.89212 -392.89212 -0.077809072 -0.0045040801 -0.013709145 -0.21521399 -392.89212 0 471900 -392.89212 -392.89212 -0.12178819 0.039561372 -0.055354315 -0.34957162 -392.89212 0 472000 -392.89212 -392.89212 -0.046153628 -0.050248046 -0.031567965 -0.056644873 -392.89212 0 472084 -392.89212 -392.89212 0.036035091 0.0062519678 0.00097403911 0.10087927 -392.89212 0 Loop time of 0.381104 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.888608795 -392.892123355 -392.892123355 Force two-norm initial, final = 0.655913 0.00012829 Force max component initial, final = 0.626907 0.000121486 Final line search alpha, max atom move = 1 0.000121486 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30786 | 0.30786 | 0.30786 | 0.0 | 80.78 Neigh | 0.022494 | 0.022494 | 0.022494 | 0.0 | 5.90 Comm | 0.013015 | 0.013015 | 0.013015 | 0.0 | 3.42 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.13 Other | | 0.03715 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472084 -392.94723 -392.94723 -146.62781 67.679658 -35.416542 -472.14653 -392.94723 0 472100 -392.94959 -392.94959 -13.367906 -32.925893 -0.17184888 -7.005977 -392.94959 0 472200 -392.95005 -392.95005 3.4454367 2.8075982 6.027793 1.5009189 -392.95005 0 472300 -392.95005 -392.95005 0.77127804 0.026236918 1.492107 0.7954902 -392.95005 0 472400 -392.95005 -392.95005 0.37519696 0.12764604 0.77583351 0.22211132 -392.95005 0 472500 -392.95005 -392.95005 -0.21158763 -0.32180138 -0.15286477 -0.16009674 -392.95005 0 472600 -392.95005 -392.95005 -0.25581308 -0.14583249 -0.13599897 -0.48560779 -392.95005 0 472700 -392.95005 -392.95005 -0.12912354 -0.15025311 -0.18664149 -0.050476014 -392.95005 0 472800 -392.95005 -392.95005 0.00027877874 -0.0062658205 -0.0022829122 0.0093850689 -392.95005 0 472824 -392.95005 -392.95005 0.002248344 0.010444224 0.016351822 -0.020051014 -392.95005 0 Loop time of 0.498475 on 1 procs for 740 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.94722736 -392.950050962 -392.950050962 Force two-norm initial, final = 0.595901 3.39824e-05 Force max component initial, final = 0.568322 2.414e-05 Final line search alpha, max atom move = 1 2.414e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40898 | 0.40898 | 0.40898 | 0.0 | 82.05 Neigh | 0.021554 | 0.021554 | 0.021554 | 0.0 | 4.32 Comm | 0.016532 | 0.016532 | 0.016532 | 0.0 | 3.32 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.13 Other | | 0.05064 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472824 -392.99525 -392.99525 -105.53483 64.60502 -11.371079 -369.83844 -392.99525 0 472900 -392.99692 -392.99692 -3.0497503 -2.9922313 -16.028806 9.8717867 -392.99692 0 473000 -392.99696 -392.99696 -0.06899399 0.0060013327 -0.082170704 -0.1308126 -392.99696 0 473100 -392.99696 -392.99696 0.012959778 -0.033673246 0.15629459 -0.083742011 -392.99696 0 473200 -392.99696 -392.99696 -0.0036620433 0.0039633988 -0.016529109 0.0015795801 -392.99696 0 473300 -392.99696 -392.99696 -0.00038740389 -0.00046758387 -0.00036993567 -0.00032469214 -392.99696 0 473400 -392.99696 -392.99696 -8.2440127e-07 -1.1453812e-06 -5.9496552e-07 -7.3285714e-07 -392.99696 0 473446 -392.99696 -392.99696 2.1903622e-09 -5.4075871e-09 3.9901767e-09 7.9884971e-09 -392.99696 0 Loop time of 0.413791 on 1 procs for 622 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.99524943 -392.996964917 -392.996964917 Force two-norm initial, final = 0.468169 1.49699e-11 Force max component initial, final = 0.445067 9.61515e-12 Final line search alpha, max atom move = 1 9.61515e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33434 | 0.33434 | 0.33434 | 0.0 | 80.80 Neigh | 0.024121 | 0.024121 | 0.024121 | 0.0 | 5.83 Comm | 0.014128 | 0.014128 | 0.014128 | 0.0 | 3.41 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.14 Other | | 0.04052 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473446 -393.02638 -393.02638 -69.536074 17.551593 6.8879377 -233.04775 -393.02638 0 473500 -393.02705 -393.02705 -0.66029599 -16.479723 19.551592 -5.0527564 -393.02705 0 473600 -393.02708 -393.02708 -1.705793 -1.9206943 -0.71898194 -2.4777027 -393.02708 0 473700 -393.02708 -393.02708 0.012603236 0.24624854 -0.13919389 -0.069244941 -393.02708 0 473741 -393.02708 -393.02708 -0.019900417 -0.011654377 -0.02531248 -0.022734395 -393.02708 0 Loop time of 0.198714 on 1 procs for 295 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026383068 -393.027078287 -393.027078287 Force two-norm initial, final = 0.292344 7.68323e-05 Force max component initial, final = 0.280407 3.04531e-05 Final line search alpha, max atom move = 1 3.04531e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15709 | 0.15709 | 0.15709 | 0.0 | 79.06 Neigh | 0.015469 | 0.015469 | 0.015469 | 0.0 | 7.78 Comm | 0.0069165 | 0.0069165 | 0.0069165 | 0.0 | 3.48 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.11 Other | | 0.01896 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13123 ave 13123 max 13123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13123 Ave neighs/atom = 113.129 Neighbor list builds = 49 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473741 -393.03701 -393.03701 -18.875136 -26.085988 30.297286 -60.836705 -393.03701 0 473800 -393.0371 -393.0371 0.70660589 0.53548219 0.92881255 0.65552293 -393.0371 0 473900 -393.0371 -393.0371 -1.2349147 -1.3078546 -2.8993816 0.50249202 -393.0371 0 474000 -393.0371 -393.0371 0.0027907284 0.024033646 0.0064468585 -0.022108319 -393.0371 0 474100 -393.0371 -393.0371 0.00055674146 -0.00040396487 0.0014102749 0.0006639143 -393.0371 0 474200 -393.0371 -393.0371 -1.2361585e-06 -9.0868912e-07 -1.5464805e-06 -1.253306e-06 -393.0371 0 474297 -393.0371 -393.0371 -7.0108354e-09 4.849243e-09 -2.4075161e-09 -2.3474233e-08 -393.0371 0 Loop time of 0.363875 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.037012333 -393.037099547 -393.037099547 Force two-norm initial, final = 0.0922231 2.93616e-11 Force max component initial, final = 0.0731927 2.82426e-11 Final line search alpha, max atom move = 1 2.82426e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30575 | 0.30575 | 0.30575 | 0.0 | 84.03 Neigh | 0.008285 | 0.008285 | 0.008285 | 0.0 | 2.28 Comm | 0.011668 | 0.011668 | 0.011668 | 0.0 | 3.21 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.14 Other | | 0.03759 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474297 -393.02638 -393.02638 31.225452 -69.558478 47.765 115.46983 -393.02638 0 474300 -393.0264 -393.0264 21.447951 12.273695 -11.896217 63.966375 -393.0264 0 474400 -393.02654 -393.02654 -0.41471267 -0.81212799 -1.3797052 0.94769515 -393.02654 0 474500 -393.02654 -393.02654 -0.286066 -0.59571194 0.16517586 -0.42766192 -393.02654 0 474600 -393.02654 -393.02654 -0.19350027 -0.60474547 0.12364638 -0.099401717 -393.02654 0 474700 -393.02654 -393.02654 -0.027562652 -0.036261954 -0.016546038 -0.029879965 -393.02654 0 474800 -393.02654 -393.02654 -0.00010283475 -0.00010508943 -0.00015781214 -4.5602691e-05 -393.02654 0 474805 -393.02654 -393.02654 0.0033982572 0.0041238493 0.0023068874 0.0037640348 -393.02654 0 Loop time of 0.336391 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026378363 -393.026544013 -393.026544013 Force two-norm initial, final = 0.17608 7.28809e-06 Force max component initial, final = 0.138918 4.96214e-06 Final line search alpha, max atom move = 1 4.96214e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28079 | 0.28079 | 0.28079 | 0.0 | 83.47 Neigh | 0.0096338 | 0.0096338 | 0.0096338 | 0.0 | 2.86 Comm | 0.010952 | 0.010952 | 0.010952 | 0.0 | 3.26 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.13 Other | | 0.03446 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474805 -392.99715 -392.99715 62.160395 -128.11701 54.710019 259.88817 -392.99715 0 474900 -392.99791 -392.99791 -0.57551727 -0.41032482 -1.1862045 -0.13002246 -392.99791 0 475000 -392.99791 -392.99791 0.62243368 0.6388391 0.52395026 0.70451169 -392.99791 0 475100 -392.99791 -392.99791 -0.30901955 0.06763377 -0.37668384 -0.61800859 -392.99791 0 475200 -392.99791 -392.99791 -0.036476557 -0.037632305 -0.064444895 -0.0073524701 -392.99791 0 475300 -392.99791 -392.99791 3.9917288e-06 7.3711202e-06 5.7152636e-05 -5.254857e-05 -392.99791 0 475337 -392.99791 -392.99791 3.2956807e-05 3.3440624e-05 1.631531e-05 4.9114487e-05 -392.99791 0 Loop time of 0.328525 on 1 procs for 532 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.997154999 -392.997912013 -392.997912013 Force two-norm initial, final = 0.36433 1.00252e-07 Force max component initial, final = 0.312676 5.90821e-08 Final line search alpha, max atom move = 1 5.90821e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27546 | 0.27546 | 0.27546 | 0.0 | 83.85 Neigh | 0.0092282 | 0.0092282 | 0.0092282 | 0.0 | 2.81 Comm | 0.010562 | 0.010562 | 0.010562 | 0.0 | 3.21 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.14 Other | | 0.03273 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475337 -392.95425 -392.95425 97.405196 -148.68496 65.892596 375.00795 -392.95425 0 475400 -392.95577 -392.95577 -6.7136223 -13.251347 -15.41065 8.5211294 -392.95577 0 475500 -392.95581 -392.95581 -0.75075987 0.60663758 -0.51063547 -2.3482817 -392.95581 0 475600 -392.95581 -392.95581 0.24322113 0.27075085 0.37940976 0.079502765 -392.95581 0 475700 -392.95581 -392.95581 0.79958429 0.22579105 0.73436771 1.4385941 -392.95581 0 475800 -392.95581 -392.95581 0.022655695 -0.04198054 0.072217104 0.037730521 -392.95581 0 475900 -392.95581 -392.95581 0.010258405 0.010073323 -0.0063297112 0.027031603 -392.95581 0 476000 -392.95581 -392.95581 0.04285025 -0.034647747 0.096999741 0.066198757 -392.95581 0 476100 -392.95581 -392.95581 -0.00030312048 -0.0021777997 -0.0012054758 0.0024739141 -392.95581 0 476168 -392.95581 -392.95581 -9.4230219e-06 -4.5910804e-05 1.7928912e-05 -2.871731e-07 -392.95581 0 Loop time of 0.550528 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 = -392.954250367 -392.955814858 -392.955814858 Force two-norm initial, final = 0.506508 1.00557e-07 Force max component initial, final = 0.451217 5.52637e-08 Final line search alpha, max atom move = 1 5.52637e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45857 | 0.45857 | 0.45857 | 0.0 | 83.30 Neigh | 0.016812 | 0.016812 | 0.016812 | 0.0 | 3.05 Comm | 0.017919 | 0.017919 | 0.017919 | 0.0 | 3.25 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.14 Other | | 0.05628 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476168 -392.9044 -392.9044 135.04599 -128.77581 79.552785 454.36099 -392.9044 0 476200 -392.90652 -392.90652 -25.607013 -19.251617 -40.213109 -17.356311 -392.90652 0 476300 -392.90668 -392.90668 1.1795812 1.2083393 2.2081099 0.1222942 -392.90668 0 476400 -392.90668 -392.90668 0.22714544 0.12997097 0.43272318 0.11874218 -392.90668 0 476500 -392.90668 -392.90668 0.17402813 0.23251757 0.031963169 0.25760364 -392.90668 0 476600 -392.90668 -392.90668 -0.16885627 -0.11330429 0.1465317 -0.53979622 -392.90668 0 476700 -392.90668 -392.90668 -0.00033357411 -0.00036613377 -0.00051549153 -0.00011909702 -392.90668 0 476800 -392.90668 -392.90668 -1.5671805e-07 -3.030457e-06 -8.5319313e-07 3.413496e-06 -392.90668 0 476900 -392.90668 -392.90668 -3.4186698e-08 4.0802545e-08 -1.236882e-07 -1.9674435e-08 -392.90668 0 476932 -392.90668 -392.90668 -1.0635998e-07 -1.6394351e-07 -4.0267828e-08 -1.148686e-07 -392.90668 0 Loop time of 0.491648 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.904404964 -392.906679054 -392.906679054 Force two-norm initial, final = 0.594701 2.4719e-10 Force max component initial, final = 0.546772 1.97378e-10 Final line search alpha, max atom move = 1 1.97378e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40295 | 0.40295 | 0.40295 | 0.0 | 81.96 Neigh | 0.023009 | 0.023009 | 0.023009 | 0.0 | 4.68 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 3.34 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.13 Other | | 0.04847 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476932 -392.85407 -392.85407 156.00606 -105.38127 87.587283 485.81216 -392.85407 0 477000 -392.85656 -392.85656 4.0045669 11.050911 10.433483 -9.4706934 -392.85656 0 477100 -392.8566 -392.8566 3.8299965 6.8830871 2.5950529 2.0118493 -392.8566 0 477200 -392.85662 -392.85662 3.1748671 2.5006184 6.5581301 0.46585267 -392.85662 0 477300 -392.85663 -392.85663 -0.027104474 -5.8570596 -2.5319304 8.3076766 -392.85663 0 477400 -392.85664 -392.85664 -0.039988413 -0.076941993 -0.051096268 0.0080730218 -392.85664 0 477500 -392.85664 -392.85664 -0.039086419 -0.041338405 -0.056480291 -0.01944056 -392.85664 0 477600 -392.85664 -392.85664 0.00075457586 0.0011060166 0.0026345481 -0.0014768371 -392.85664 0 477700 -392.85664 -392.85664 0.00035668991 0.00023070643 0.00033804477 0.00050131853 -392.85664 0 477740 -392.85664 -392.85664 -1.0670871e-05 -3.8950298e-06 -1.2633893e-05 -1.548369e-05 -392.85664 0 Loop time of 0.538847 on 1 procs for 808 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 = -392.854068809 -392.856640222 -392.856640222 Force two-norm initial, final = 0.627146 3.20886e-08 Force max component initial, final = 0.584738 1.86339e-08 Final line search alpha, max atom move = 1 1.86339e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43333 | 0.43333 | 0.43333 | 0.0 | 80.42 Neigh | 0.03421 | 0.03421 | 0.03421 | 0.0 | 6.35 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 3.40 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.13 Other | | 0.05215 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477740 -392.80713 -392.80713 145.55482 -115.12719 87.154427 464.63722 -392.80713 0 477800 -392.8094 -392.8094 1.6975243 -6.7850865 12.139238 -0.26157884 -392.8094 0 477900 -392.80944 -392.80944 -0.41768572 -0.25347077 0.0059774465 -1.0055638 -392.80944 0 478000 -392.80944 -392.80944 -0.44982933 -0.89666726 -0.33865897 -0.11416177 -392.80944 0 478100 -392.80944 -392.80944 -0.076551202 0.15369099 -0.082350252 -0.30099434 -392.80944 0 478200 -392.80944 -392.80944 -0.062982733 -0.066298598 -0.048695578 -0.073954024 -392.80944 0 Loop time of 0.300829 on 1 procs for 460 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.807125877 -392.809442809 -392.809442809 Force two-norm initial, final = 0.603872 0.000145901 Force max component initial, final = 0.559387 8.90226e-05 Final line search alpha, max atom move = 1 8.90226e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24361 | 0.24361 | 0.24361 | 0.0 | 80.98 Neigh | 0.016446 | 0.016446 | 0.016446 | 0.0 | 5.47 Comm | 0.010077 | 0.010077 | 0.010077 | 0.0 | 3.35 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.14 Other | | 0.03022 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478200 -392.76538 -392.76538 134.07499 -90.018071 81.406686 410.83635 -392.76538 0 478300 -392.7672 -392.7672 3.6228138 -0.15779262 7.8724873 3.1537468 -392.7672 0 478400 -392.7672 -392.7672 0.092328322 0.25696478 -0.73151566 0.75153585 -392.7672 0 478500 -392.7672 -392.7672 -0.0049004042 -0.060449105 0.031563528 0.014184365 -392.7672 0 478600 -392.7672 -392.7672 -0.00096516465 0.0012212668 -0.0022771002 -0.0018396606 -392.7672 0 478700 -392.7672 -392.7672 -0.0015180029 -0.0021604878 -0.0012903126 -0.0011032082 -392.7672 0 478800 -392.7672 -392.7672 -2.5474339e-05 -4.0261654e-05 -1.2842496e-05 -2.3318867e-05 -392.7672 0 478805 -392.7672 -392.7672 3.3193894e-06 1.6421917e-05 -1.2484435e-05 6.0206859e-06 -392.7672 0 Loop time of 0.3899 on 1 procs for 605 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.765376948 -392.767203962 -392.767203962 Force two-norm initial, final = 0.532291 2.90151e-08 Force max component initial, final = 0.494729 1.97826e-08 Final line search alpha, max atom move = 1 1.97826e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31882 | 0.31882 | 0.31882 | 0.0 | 81.77 Neigh | 0.018621 | 0.018621 | 0.018621 | 0.0 | 4.78 Comm | 0.013 | 0.013 | 0.013 | 0.0 | 3.33 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.14 Other | | 0.03883 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478805 -392.73058 -392.73058 121.02705 -47.456708 72.598474 337.93938 -392.73058 0 478900 -392.73186 -392.73186 2.008798 2.9154908 -0.54845907 3.6593622 -392.73186 0 479000 -392.73187 -392.73187 -0.17150283 -0.23622686 -0.17853819 -0.099743443 -392.73187 0 479100 -392.73187 -392.73187 -0.032583333 0.091540841 -0.047893094 -0.14139775 -392.73187 0 479200 -392.73187 -392.73187 0.0050897171 0.0028635904 0.0092231848 0.003182376 -392.73187 0 479300 -392.73187 -392.73187 3.2898324e-05 -0.00013745838 0.00013217457 0.00010397878 -392.73187 0 479302 -392.73187 -392.73187 9.1322893e-05 9.1441157e-05 7.2651898e-05 0.00010987562 -392.73187 0 Loop time of 0.334914 on 1 procs for 497 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.730580537 -392.73186577 -392.73186577 Force two-norm initial, final = 0.434613 2.45655e-07 Force max component initial, final = 0.407033 1.32334e-07 Final line search alpha, max atom move = 1 1.32334e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27018 | 0.27018 | 0.27018 | 0.0 | 80.67 Neigh | 0.019957 | 0.019957 | 0.019957 | 0.0 | 5.96 Comm | 0.01126 | 0.01126 | 0.01126 | 0.0 | 3.36 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.13 Other | | 0.033 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479302 -392.70414 -392.70414 105.17588 -7.2891888 62.374242 260.44258 -392.70414 0 479400 -392.70493 -392.70493 0.1213132 -0.58525952 0.11233618 0.83686294 -392.70493 0 479500 -392.70493 -392.70493 0.39396101 -0.51765783 1.2620165 0.43752431 -392.70493 0 479600 -392.70493 -392.70493 -0.11958143 -0.043875014 -0.010165782 -0.30470349 -392.70493 0 479700 -392.70493 -392.70493 -0.0011775082 -0.0049144598 0.0043361326 -0.0029541975 -392.70493 0 479800 -392.70493 -392.70493 -0.00022881475 -0.00072879347 0.00071253871 -0.00067018947 -392.70493 0 479900 -392.70493 -392.70493 -2.0043432e-07 -5.4511788e-08 -1.4487564e-07 -4.0191555e-07 -392.70493 0 479983 -392.70493 -392.70493 7.1663958e-07 3.7215928e-07 7.5278673e-07 1.0249727e-06 -392.70493 0 Loop time of 0.466706 on 1 procs for 681 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.7041369 -392.704934074 -392.704934074 Force two-norm initial, final = 0.334287 1.61632e-09 Force max component initial, final = 0.313753 1.23476e-09 Final line search alpha, max atom move = 1 1.23476e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38652 | 0.38652 | 0.38652 | 0.0 | 82.82 Neigh | 0.015514 | 0.015514 | 0.015514 | 0.0 | 3.32 Comm | 0.0155 | 0.0155 | 0.0155 | 0.0 | 3.32 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.13 Other | | 0.04844 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479983 -392.68675 -392.68675 73.673599 5.4410658 44.419739 171.15999 -392.68675 0 480000 -392.68707 -392.68707 -5.251298 1.028171 -5.2335466 -11.548518 -392.68707 0 480100 -392.68712 -392.68712 -0.72272637 -0.54431748 -0.57809634 -1.0457653 -392.68712 0 480200 -392.68712 -392.68712 -0.32327753 0.30830775 -0.44498991 -0.83315042 -392.68712 0 480300 -392.68712 -392.68712 -0.24309993 -0.06540898 -0.13097679 -0.53291403 -392.68712 0 480400 -392.68712 -392.68712 0.12595266 -0.48276749 0.49227418 0.36835128 -392.68712 0 480500 -392.68712 -392.68712 -0.0071275979 0.0097330452 -0.049794338 0.018678499 -392.68712 0 480600 -392.68712 -392.68712 -0.015271017 -0.0046458394 -0.086361821 0.04519461 -392.68712 0 480678 -392.68712 -392.68712 -0.0046784238 -0.026165473 0.0073468367 0.0047833653 -392.68712 0 Loop time of 0.424008 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.686754523 -392.687118419 -392.687118419 Force two-norm initial, final = 0.221004 4.08763e-05 Force max component initial, final = 0.20623 3.15309e-05 Final line search alpha, max atom move = 1 3.15309e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35644 | 0.35644 | 0.35644 | 0.0 | 84.06 Neigh | 0.01042 | 0.01042 | 0.01042 | 0.0 | 2.46 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 3.23 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.13 Other | | 0.04277 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480678 -392.67831 -392.67831 27.98998 -4.8435346 16.551229 72.262246 -392.67831 0 480700 -392.67837 -392.67837 -2.0595912 0.75373247 2.6113311 -9.5438372 -392.67837 0 480800 -392.67838 -392.67838 0.67469407 1.2068702 0.84118337 -0.023971342 -392.67838 0 480900 -392.67838 -392.67838 0.40080758 0.3280296 0.49115868 0.38323447 -392.67838 0 481000 -392.67838 -392.67838 0.51994592 0.19230169 0.56379039 0.80374567 -392.67838 0 481100 -392.67838 -392.67838 0.39237161 0.3997782 0.38297413 0.3943625 -392.67838 0 481200 -392.67838 -392.67838 -0.0009469702 -0.0017049143 0.0022108533 -0.0033468496 -392.67838 0 481300 -392.67838 -392.67838 -2.1164708e-05 -3.0972752e-05 -2.7365488e-05 -5.1558828e-06 -392.67838 0 481400 -392.67838 -392.67838 -7.6358023e-06 -7.9340717e-06 -4.3831177e-06 -1.0590217e-05 -392.67838 0 481500 -392.67838 -392.67838 -1.5695859e-08 -2.1629113e-08 -1.313447e-08 -1.2323992e-08 -392.67838 0 481509 -392.67838 -392.67838 1.8144472e-09 1.6890612e-09 1.4523645e-10 3.6090439e-09 -392.67838 0 Loop time of 0.533168 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.678307066 -392.678383155 -392.678383155 Force two-norm initial, final = 0.0933789 1.56368e-11 Force max component initial, final = 0.0870792 4.34903e-12 Final line search alpha, max atom move = 1 4.34903e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45313 | 0.45313 | 0.45313 | 0.0 | 84.99 Neigh | 0.0055046 | 0.0055046 | 0.0055046 | 0.0 | 1.03 Comm | 0.017177 | 0.017177 | 0.017177 | 0.0 | 3.22 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.15 Other | | 0.05642 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481509 -392.67853 -392.67853 -7.1825868 1.6869858 -5.2631709 -17.971575 -392.67853 0 481600 -392.67854 -392.67854 0.55875383 1.7228194 -1.3286355 1.2820776 -392.67854 0 481700 -392.67854 -392.67854 0.15155786 -0.060951227 0.44676377 0.06886105 -392.67854 0 481800 -392.67854 -392.67854 0.21839964 0.61292371 0.57975853 -0.53748331 -392.67854 0 481900 -392.67854 -392.67854 0.0006928015 0.0043491772 0.0010439655 -0.0033147382 -392.67854 0 482000 -392.67854 -392.67854 6.6331795e-05 0.00020855603 -0.00028007431 0.00027051366 -392.67854 0 482100 -392.67854 -392.67854 -5.24094e-07 2.4588495e-08 -6.1044326e-07 -9.8642723e-07 -392.67854 0 482172 -392.67854 -392.67854 1.8812598e-10 2.5111482e-10 -9.3345744e-10 1.2467206e-09 -392.67854 0 Loop time of 0.388576 on 1 procs for 663 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 = -392.678528364 -392.678538103 -392.678538103 Force two-norm initial, final = 0.0244564 9.60351e-12 Force max component initial, final = 0.0216576 1.88763e-12 Final line search alpha, max atom move = 1 1.88763e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33422 | 0.33422 | 0.33422 | 0.0 | 86.01 Neigh | 0.0017941 | 0.0017941 | 0.0017941 | 0.0 | 0.46 Comm | 0.012191 | 0.012191 | 0.012191 | 0.0 | 3.14 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.13 Other | | 0.03976 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482172 -392.68754 -392.68754 -45.598938 0.1799845 -30.178707 -106.79809 -392.68754 0 482200 -392.68768 -392.68768 -1.3804062 1.4816274 -4.5907608 -1.0320853 -392.68768 0 482300 -392.68769 -392.68769 0.061355952 0.07482601 0.073435573 0.035806274 -392.68769 0 482400 -392.68769 -392.68769 0.12301163 0.058080537 0.14803144 0.1629229 -392.68769 0 482500 -392.68769 -392.68769 0.042791657 0.00090780554 0.069994215 0.057472951 -392.68769 0 482600 -392.68769 -392.68769 0.0027614251 0.033279008 0.028066558 -0.053061291 -392.68769 0 482672 -392.68769 -392.68769 0.0010150116 -0.0066449625 0.0056852163 0.004004781 -392.68769 0 Loop time of 0.320043 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.687537962 -392.687689142 -392.687689142 Force two-norm initial, final = 0.13858 1.36063e-05 Force max component initial, final = 0.128701 8.00703e-06 Final line search alpha, max atom move = 1 8.00703e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26979 | 0.26979 | 0.26979 | 0.0 | 84.30 Neigh | 0.0060472 | 0.0060472 | 0.0060472 | 0.0 | 1.89 Comm | 0.010416 | 0.010416 | 0.010416 | 0.0 | 3.25 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.13 Other | | 0.0333 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482672 -392.70567 -392.70567 -83.463444 -5.7461913 -53.469904 -191.17424 -392.70567 0 482700 -392.7061 -392.7061 -6.4116403 -0.44066173 -4.8123548 -13.981904 -392.7061 0 482800 -392.70616 -392.70616 -3.9948796 0.26849912 -2.5139333 -9.7392045 -392.70616 0 482900 -392.70616 -392.70616 -0.94374112 -0.21186072 -1.1401935 -1.4791691 -392.70616 0 483000 -392.70616 -392.70616 -0.041181236 -0.21783188 0.0024345907 0.091853576 -392.70616 0 483100 -392.70616 -392.70616 -0.0057123165 0.022813929 -0.039093361 -0.0008575172 -392.70616 0 483200 -392.70616 -392.70616 -0.00019629327 -0.00099942309 0.00070462915 -0.00029408587 -392.70616 0 483300 -392.70616 -392.70616 -7.0147065e-07 -1.2105396e-06 -1.3089816e-07 -7.629742e-07 -392.70616 0 483400 -392.70616 -392.70616 -3.3132146e-08 -1.4978452e-08 -4.6938985e-08 -3.7479002e-08 -392.70616 0 483433 -392.70616 -392.70616 -3.5600031e-09 -4.7472639e-09 -2.199245e-09 -3.7335003e-09 -392.70616 0 Loop time of 0.466445 on 1 procs for 761 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.705669511 -392.706155648 -392.706155648 Force two-norm initial, final = 0.248023 9.2569e-12 Force max component initial, final = 0.230363 5.71948e-12 Final line search alpha, max atom move = 1 5.71948e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38946 | 0.38946 | 0.38946 | 0.0 | 83.50 Neigh | 0.013257 | 0.013257 | 0.013257 | 0.0 | 2.84 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 3.32 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.13 Other | | 0.0475 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483433 -392.73299 -392.73299 -102.30956 15.93409 -65.07877 -257.78401 -392.73299 0 483500 -392.73387 -392.73387 1.4750182 1.9419653 -4.2767476 6.7598368 -392.73387 0 483600 -392.73389 -392.73389 0.10562996 0.23579806 0.38265962 -0.30156779 -392.73389 0 483700 -392.73389 -392.73389 -0.049597238 -0.10669694 -0.10142719 0.059332415 -392.73389 0 483800 -392.73389 -392.73389 0.0068161662 -0.033466497 0.076085702 -0.022170707 -392.73389 0 483900 -392.73389 -392.73389 0.00055212309 -0.0012681746 0.0054159797 -0.0024914359 -392.73389 0 483963 -392.73389 -392.73389 -0.00022924164 -0.0082508301 0.00052366557 0.0070394396 -392.73389 0 Loop time of 0.349221 on 1 procs for 530 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.732987064 -392.733891777 -392.733891777 Force two-norm initial, final = 0.332999 1.31796e-05 Force max component initial, final = 0.310582 9.93838e-06 Final line search alpha, max atom move = 1 9.93838e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28267 | 0.28267 | 0.28267 | 0.0 | 80.94 Neigh | 0.018844 | 0.018844 | 0.018844 | 0.0 | 5.40 Comm | 0.011834 | 0.011834 | 0.011834 | 0.0 | 3.39 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.13 Other | | 0.03534 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13181 ave 13181 max 13181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13181 Ave neighs/atom = 113.629 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483963 -392.76859 -392.76859 -106.21523 59.966725 -71.177177 -307.43522 -392.76859 0 484000 -392.76984 -392.76984 6.2425324 -38.560717 8.6441981 48.644116 -392.76984 0 484100 -392.7699 -392.7699 -0.16715703 0.91008948 0.22513111 -1.6366917 -392.7699 0 484200 -392.7699 -392.7699 0.62491484 0.99047266 0.98692481 -0.10265296 -392.7699 0 484300 -392.7699 -392.7699 0.31751814 0.23422812 0.095012657 0.62331366 -392.7699 0 484400 -392.7699 -392.7699 0.022369614 -0.012295794 0.12212832 -0.042723683 -392.7699 0 484500 -392.7699 -392.7699 0.0021994642 0.003037402 0.011370716 -0.0078097252 -392.7699 0 484544 -392.7699 -392.7699 0.001022646 0.0018454791 0.00063688213 0.00058557685 -392.7699 0 Loop time of 0.407894 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.768588761 -392.769904892 -392.769904892 Force two-norm initial, final = 0.401491 2.45589e-06 Force max component initial, final = 0.370334 2.22236e-06 Final line search alpha, max atom move = 1 2.22236e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32535 | 0.32535 | 0.32535 | 0.0 | 79.76 Neigh | 0.026193 | 0.026193 | 0.026193 | 0.0 | 6.42 Comm | 0.014142 | 0.014142 | 0.014142 | 0.0 | 3.47 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.13 Other | | 0.04155 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484544 -392.81069 -392.81069 -106.48686 100.47146 -76.866192 -343.06586 -392.81069 0 484600 -392.8123 -392.8123 -14.443212 -22.114014 -5.3533032 -15.862318 -392.8123 0 484700 -392.81237 -392.81237 0.58336198 0.52281232 0.52034616 0.70692745 -392.81237 0 484800 -392.81237 -392.81237 -0.36711349 -0.34567973 -0.77839906 0.022738307 -392.81237 0 484900 -392.81237 -392.81237 -0.018528987 -0.12437611 -0.73216502 0.80095417 -392.81237 0 485000 -392.81237 -392.81237 -0.0064282069 -0.0060210695 0.0045227953 -0.017786346 -392.81237 0 485100 -392.81237 -392.81237 -0.045402942 -0.065124613 -0.029719225 -0.041364989 -392.81237 0 485200 -392.81237 -392.81237 -0.001027844 -2.5437725e-06 -0.00186212 -0.0012188682 -392.81237 0 485234 -392.81237 -392.81237 -0.00028518797 0.00082465767 -0.0011854615 -0.00049476005 -392.81237 0 Loop time of 0.453883 on 1 procs for 690 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.810688109 -392.812366678 -392.812366678 Force two-norm initial, final = 0.456646 2.34772e-06 Force max component initial, final = 0.413173 1.42753e-06 Final line search alpha, max atom move = 1 1.42753e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36455 | 0.36455 | 0.36455 | 0.0 | 80.32 Neigh | 0.027665 | 0.027665 | 0.027665 | 0.0 | 6.10 Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 3.44 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.13 Other | | 0.04533 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485234 -392.85704 -392.85704 -114.32588 111.82299 -79.885854 -374.91478 -392.85704 0 485300 -392.85901 -392.85901 -7.5117399 -15.48863 3.4757645 -10.522354 -392.85901 0 485400 -392.85906 -392.85906 0.017021474 0.70996018 3.2238044 -3.8827002 -392.85906 0 485500 -392.85907 -392.85907 -0.84710469 -1.1198426 -1.2500576 -0.17141382 -392.85907 0 485600 -392.85907 -392.85907 -0.25188581 -0.14509803 0.34652654 -0.95708595 -392.85907 0 485700 -392.85907 -392.85907 -0.014781856 -0.016215388 -0.017605641 -0.010524539 -392.85907 0 485728 -392.85907 -392.85907 -0.014996754 -0.026730997 -0.011912121 -0.0063471423 -392.85907 0 Loop time of 0.332424 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.857044391 -392.859067118 -392.859067118 Force two-norm initial, final = 0.498464 3.81684e-05 Force max component initial, final = 0.451439 3.21734e-05 Final line search alpha, max atom move = 1 3.21734e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25684 | 0.25684 | 0.25684 | 0.0 | 77.26 Neigh | 0.031014 | 0.031014 | 0.031014 | 0.0 | 9.33 Comm | 0.012003 | 0.012003 | 0.012003 | 0.0 | 3.61 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.14 Other | | 0.03201 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485728 -392.9058 -392.9058 -126.637 99.166226 -78.786043 -400.29117 -392.9058 0 485800 -392.908 -392.908 3.9408794 12.625447 10.171074 -10.973883 -392.908 0 485900 -392.90804 -392.90804 0.83918934 -0.0048312073 1.920967 0.60143224 -392.90804 0 486000 -392.90804 -392.90804 1.1818944 2.7718216 0.51277171 0.26109001 -392.90804 0 486100 -392.90804 -392.90804 -1.3839233 -1.1169611 -1.6266736 -1.4081352 -392.90804 0 486200 -392.90805 -392.90805 0.15466287 0.17061893 0.27655236 0.016817313 -392.90805 0 486300 -392.90805 -392.90805 0.089067132 0.18183654 0.100051 -0.01468614 -392.90805 0 486400 -392.90805 -392.90805 0.078394337 0.051798444 0.22147987 -0.038095301 -392.90805 0 486500 -392.90805 -392.90805 5.6684831e-05 -0.017712954 -0.035307704 0.053190712 -392.90805 0 486567 -392.90805 -392.90805 0.00085025178 0.00032364111 -0.00073224085 0.0029593551 -392.90805 0 Loop time of 0.549629 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.905804012 -392.908046039 -392.908046039 Force two-norm initial, final = 0.523639 3.7943e-06 Force max component initial, final = 0.48189 3.56313e-06 Final line search alpha, max atom move = 1 3.56313e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44862 | 0.44862 | 0.44862 | 0.0 | 81.62 Neigh | 0.025426 | 0.025426 | 0.025426 | 0.0 | 4.63 Comm | 0.018528 | 0.018528 | 0.018528 | 0.0 | 3.37 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.13 Other | | 0.05619 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486567 -392.95336 -392.95336 -108.24835 123.96291 -70.603329 -378.10463 -392.95336 0 486600 -392.95513 -392.95513 -1.3557488 -15.720958 0.022718798 11.630992 -392.95513 0 486700 -392.95529 -392.95529 -10.016873 -4.7995344 -17.095403 -8.1556805 -392.95529 0 486800 -392.9553 -392.9553 2.3782513 0.82418334 2.6985484 3.6120223 -392.9553 0 486900 -392.9553 -392.9553 -0.57492224 -0.20894142 -0.79123959 -0.7245857 -392.9553 0 487000 -392.9553 -392.9553 -0.040448766 -0.18057238 0.12698759 -0.067761515 -392.9553 0 487100 -392.9553 -392.9553 -0.0009895076 0.0024989989 -0.002891562 -0.0025759597 -392.9553 0 487173 -392.9553 -392.9553 0.001134641 0.0020850196 0.00088610216 0.00043280132 -392.9553 0 Loop time of 0.401243 on 1 procs for 606 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 = -392.953359196 -392.955298996 -392.955298996 Force two-norm initial, final = 0.502542 3.39088e-06 Force max component initial, final = 0.455074 2.50832e-06 Final line search alpha, max atom move = 1 2.50832e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32042 | 0.32042 | 0.32042 | 0.0 | 79.86 Neigh | 0.026296 | 0.026296 | 0.026296 | 0.0 | 6.55 Comm | 0.013815 | 0.013815 | 0.013815 | 0.0 | 3.44 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.13 Other | | 0.04009 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487173 -392.99343 -392.99343 -74.370089 141.00058 -58.483425 -305.62743 -392.99343 0 487200 -392.9945 -392.9945 11.659153 -37.063845 38.275113 33.766192 -392.9945 0 487300 -392.99467 -392.99467 0.42587862 -0.60381763 -2.8236448 4.7050983 -392.99467 0 487400 -392.99468 -392.99468 1.7389311 1.8582904 2.9359092 0.42259382 -392.99468 0 487500 -392.99468 -392.99468 -0.062696225 0.62122819 -0.0068199243 -0.80249695 -392.99468 0 487600 -392.99468 -392.99468 0.022821266 0.01124258 0.020300516 0.036920703 -392.99468 0 487700 -392.99468 -392.99468 -3.7299766e-05 7.8939253e-05 0.00065020758 -0.00084104613 -392.99468 0 487800 -392.99468 -392.99468 -3.4877258e-06 -2.9520661e-06 -3.6676602e-06 -3.8434511e-06 -392.99468 0 487900 -392.99468 -392.99468 6.1233938e-08 4.8885727e-08 5.297204e-08 8.1844049e-08 -392.99468 0 487947 -392.99468 -392.99468 -1.4085295e-09 -4.2545583e-10 -3.5674381e-09 -2.3269452e-10 -392.99468 0 Loop time of 0.483779 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.993430833 -392.994675438 -392.994675438 Force two-norm initial, final = 0.423305 5.36243e-12 Force max component initial, final = 0.367771 4.29265e-12 Final line search alpha, max atom move = 1 4.29265e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3958 | 0.3958 | 0.3958 | 0.0 | 81.82 Neigh | 0.021581 | 0.021581 | 0.021581 | 0.0 | 4.46 Comm | 0.016375 | 0.016375 | 0.016375 | 0.0 | 3.38 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.13 Other | | 0.04925 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487947 -393.01958 -393.01958 -44.763621 111.59207 -50.73005 -195.15289 -393.01958 0 488000 -393.02006 -393.02006 3.5104583 4.0574831 2.4113615 4.0625304 -393.02006 0 488100 -393.02009 -393.02009 -0.95763658 -0.83384749 -1.2190006 -0.8200616 -393.02009 0 488200 -393.02009 -393.02009 -1.1757166 -0.74539422 -1.0157861 -1.7659695 -393.02009 0 488300 -393.02009 -393.02009 0.74944703 3.7836511 -0.65607389 -0.87923613 -393.02009 0 488400 -393.02009 -393.02009 -0.03409647 -0.092227648 -0.023228104 0.013166341 -393.02009 0 488500 -393.02009 -393.02009 0.013926539 0.013078875 0.013650423 0.015050318 -393.02009 0 488600 -393.02009 -393.02009 0.0019594459 -0.0099582888 -0.0022453905 0.018082017 -393.02009 0 488690 -393.02009 -393.02009 0.0015548157 0.0028589576 6.3432725e-05 0.0017420569 -393.02009 0 Loop time of 0.478879 on 1 procs for 743 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.019582746 -393.020089349 -393.020089349 Force two-norm initial, final = 0.284652 4.51669e-06 Force max component initial, final = 0.234803 3.43885e-06 Final line search alpha, max atom move = 1 3.43885e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39323 | 0.39323 | 0.39323 | 0.0 | 82.11 Neigh | 0.018981 | 0.018981 | 0.018981 | 0.0 | 3.96 Comm | 0.016252 | 0.016252 | 0.016252 | 0.0 | 3.39 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.14 Other | | 0.04961 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488690 -393.02727 -393.02727 -12.734513 57.439011 -42.851918 -52.790632 -393.02727 0 488700 -393.02732 -393.02732 -19.802363 8.6097596 -34.217285 -33.799565 -393.02732 0 488800 -393.02733 -393.02733 -1.4467878 -1.7071584 -0.44785028 -2.1853548 -393.02733 0 488900 -393.02733 -393.02733 -0.19986821 -0.95799137 -0.11060161 0.46898835 -393.02733 0 489000 -393.02733 -393.02733 -0.16273335 -0.14105168 -0.022230365 -0.32491801 -393.02733 0 489100 -393.02733 -393.02733 -0.024247439 -0.025044491 -0.031897884 -0.015799942 -393.02733 0 489200 -393.02733 -393.02733 -0.0052279146 0.016306187 -0.012975077 -0.019014854 -393.02733 0 489300 -393.02733 -393.02733 -4.3784424e-06 -1.5100905e-05 -1.7173781e-06 3.6829553e-06 -393.02733 0 489400 -393.02733 -393.02733 3.2666504e-08 1.8033646e-07 1.5893701e-07 -2.4127396e-07 -393.02733 0 489484 -393.02733 -393.02733 3.1324302e-11 3.1503382e-09 3.3311149e-10 -3.3894768e-09 -393.02733 0 Loop time of 0.483604 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027273117 -393.02733284 -393.02733284 Force two-norm initial, final = 0.109223 9.27544e-12 Force max component initial, final = 0.0691041 4.07797e-12 Final line search alpha, max atom move = 1 4.07797e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41226 | 0.41226 | 0.41226 | 0.0 | 85.25 Neigh | 0.002629 | 0.002629 | 0.002629 | 0.0 | 0.54 Comm | 0.015815 | 0.015815 | 0.015815 | 0.0 | 3.27 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.15 Other | | 0.05202 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489484 -393.01405 -393.01405 37.63478 17.658458 -22.718635 117.96452 -393.01405 0 489500 -393.01425 -393.01425 -29.476238 -21.241817 -51.419781 -15.767115 -393.01425 0 489600 -393.01427 -393.01427 -1.4270294 -2.4800922 -0.7316819 -1.0693141 -393.01427 0 489700 -393.01427 -393.01427 -0.62343712 -0.56105629 -0.98000335 -0.32925173 -393.01427 0 489800 -393.01427 -393.01427 -0.46507657 -0.46501564 -0.70986063 -0.22035345 -393.01427 0 489900 -393.01427 -393.01427 -0.010018273 0.23925937 0.10077111 -0.37008529 -393.01427 0 490000 -393.01427 -393.01427 0.00059237047 -0.00017973101 0.00017534326 0.0017814992 -393.01427 0 490077 -393.01427 -393.01427 -8.4952021e-06 -4.3253535e-05 -0.0001717165 0.00018948443 -393.01427 0 Loop time of 0.390027 on 1 procs for 593 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 = -393.014054115 -393.01427226 -393.01427226 Force two-norm initial, final = 0.153255 3.13221e-07 Force max component initial, final = 0.141919 2.2795e-07 Final line search alpha, max atom move = 1 2.2795e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32603 | 0.32603 | 0.32603 | 0.0 | 83.59 Neigh | 0.0078976 | 0.0078976 | 0.0078976 | 0.0 | 2.02 Comm | 0.012968 | 0.012968 | 0.012968 | 0.0 | 3.32 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.14 Other | | 0.04247 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490077 -392.98089 -392.98089 83.252321 -33.376833 -1.8073834 284.94118 -392.98089 0 490100 -392.98176 -392.98176 25.8593 -7.6735043 15.594618 69.656787 -392.98176 0 490200 -392.9819 -392.9819 -0.59329505 -1.0733096 -1.4998974 0.79332187 -392.9819 0 490300 -392.9819 -392.9819 0.52043323 0.193286 0.62283494 0.74517873 -392.9819 0 490400 -392.9819 -392.9819 -0.015062351 0.029541528 0.082370338 -0.15709892 -392.9819 0 490500 -392.9819 -392.9819 0.001379787 -0.0012337484 0.004366761 0.0010063483 -392.9819 0 490567 -392.9819 -392.9819 -1.9365042e-05 -6.9363998e-06 -2.9240816e-05 -2.1917911e-05 -392.9819 0 Loop time of 0.316589 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.98088716 -392.981904521 -392.981904521 Force two-norm initial, final = 0.359195 8.41755e-08 Force max component initial, final = 0.342821 3.51845e-08 Final line search alpha, max atom move = 1 3.51845e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25105 | 0.25105 | 0.25105 | 0.0 | 79.30 Neigh | 0.022035 | 0.022035 | 0.022035 | 0.0 | 6.96 Comm | 0.011342 | 0.011342 | 0.011342 | 0.0 | 3.58 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.13 Other | | 0.03166 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490567 -392.93163 -392.93163 124.55568 -74.394768 19.232834 428.82898 -392.93163 0 490600 -392.93367 -392.93367 9.7144856 14.74936 4.1942129 10.199883 -392.93367 0 490700 -392.93379 -392.93379 1.0380473 1.7322779 2.697433 -1.315569 -392.93379 0 490800 -392.93379 -392.93379 -0.033756766 -0.38827032 0.13256512 0.1544349 -392.93379 0 490900 -392.93379 -392.93379 -0.24467582 -0.086570706 -0.23983834 -0.40761841 -392.93379 0 491000 -392.93379 -392.93379 0.012442685 -0.046423342 -0.060617009 0.14436841 -392.93379 0 491100 -392.93379 -392.93379 -0.0005704643 0.00010742959 -0.0017849569 -3.386564e-05 -392.93379 0 491200 -392.93379 -392.93379 2.6779499e-06 0.00013396833 -6.9136607e-05 -5.6797874e-05 -392.93379 0 491300 -392.93379 -392.93379 -5.9236461e-08 -3.390764e-07 -4.499322e-07 6.1129922e-07 -392.93379 0 491379 -392.93379 -392.93379 1.2034313e-09 3.6030037e-09 3.338243e-08 -3.3375139e-08 -392.93379 0 Loop time of 0.514016 on 1 procs for 812 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 = -392.931629822 -392.933790393 -392.933790393 Force two-norm initial, final = 0.543812 5.73904e-11 Force max component initial, final = 0.515997 4.01741e-11 Final line search alpha, max atom move = 1 4.01741e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42185 | 0.42185 | 0.42185 | 0.0 | 82.07 Neigh | 0.021318 | 0.021318 | 0.021318 | 0.0 | 4.15 Comm | 0.017467 | 0.017467 | 0.017467 | 0.0 | 3.40 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.13 Other | | 0.05255 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491379 -392.8727 -392.8727 168.3319 -76.669438 43.530053 538.13507 -392.8727 0 491400 -392.87561 -392.87561 -0.71692038 104.14323 27.974595 -134.26859 -392.87561 0 491500 -392.87597 -392.87597 2.9300016 4.6138009 1.5647998 2.6114042 -392.87597 0 491600 -392.87597 -392.87597 -0.11937214 0.43952438 -0.33729335 -0.46034745 -392.87597 0 491700 -392.87597 -392.87597 -0.092644724 0.14686539 0.0050281424 -0.4298277 -392.87597 0 491800 -392.87597 -392.87597 0.0012378475 0.0012635674 0.0014346781 0.0010152971 -392.87597 0 491900 -392.87597 -392.87597 -4.5749494e-06 2.5756426e-05 -2.6537051e-05 -1.2944224e-05 -392.87597 0 492000 -392.87597 -392.87597 -3.3287511e-08 1.0676309e-07 3.4741742e-07 -5.5404305e-07 -392.87597 0 492100 -392.87597 -392.87597 -2.9243108e-08 2.157899e-09 -6.1586995e-08 -2.8300229e-08 -392.87597 0 492160 -392.87597 -392.87597 3.1179249e-08 3.5088403e-08 1.9995746e-08 3.8453597e-08 -392.87597 0 Loop time of 0.500818 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.872702826 -392.875974145 -392.875974145 Force two-norm initial, final = 0.679957 6.75498e-11 Force max component initial, final = 0.64764 4.627e-11 Final line search alpha, max atom move = 1 4.627e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40945 | 0.40945 | 0.40945 | 0.0 | 81.76 Neigh | 0.022057 | 0.022057 | 0.022057 | 0.0 | 4.40 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 3.40 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.14 Other | | 0.05149 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492160 -392.81131 -392.81131 193.76223 -68.687985 56.207482 593.76719 -392.81131 0 492200 -392.81493 -392.81493 -4.6624116 -6.2350879 -9.1328099 1.3806631 -392.81493 0 492300 -392.81519 -392.81519 1.0180726 3.283776 0.034793852 -0.26435188 -392.81519 0 492400 -392.81519 -392.81519 0.220803 0.48293436 -0.17147309 0.35094773 -392.81519 0 492500 -392.81519 -392.81519 -0.29056579 -0.39380176 -0.33471727 -0.14317835 -392.81519 0 492600 -392.81519 -392.81519 0.099017232 0.045170628 0.12828346 0.12359761 -392.81519 0 492700 -392.81519 -392.81519 0.0054842043 0.0092731372 0.00096371784 0.0062157578 -392.81519 0 492800 -392.81519 -392.81519 7.913575e-05 4.7269032e-05 9.6336583e-05 9.3801636e-05 -392.81519 0 492900 -392.81519 -392.81519 3.708833e-06 6.0833731e-07 6.6187009e-06 3.8994608e-06 -392.81519 0 492990 -392.81519 -392.81519 -1.1254356e-07 -8.9610471e-08 -6.6284326e-08 -1.8173588e-07 -392.81519 0 Loop time of 0.548228 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.81130957 -392.81518915 -392.81518915 Force two-norm initial, final = 0.748003 2.56942e-10 Force max component initial, final = 0.714777 2.18738e-10 Final line search alpha, max atom move = 1 2.18738e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44776 | 0.44776 | 0.44776 | 0.0 | 81.67 Neigh | 0.024633 | 0.024633 | 0.024633 | 0.0 | 4.49 Comm | 0.018568 | 0.018568 | 0.018568 | 0.0 | 3.39 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.13 Other | | 0.05639 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13174 ave 13174 max 13174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13174 Ave neighs/atom = 113.569 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492990 -392.78632 -392.78632 90.152859 33.478959 -24.647389 261.62701 -392.78632 0 493000 -392.78695 -392.78695 71.387003 114.30731 -40.620686 140.47439 -392.78695 0 493100 -392.78711 -392.78711 2.0482706 2.684545 -0.95777902 4.4180457 -392.78711 0 493200 -392.78711 -392.78711 0.32001992 0.092227807 0.59885333 0.26897862 -392.78711 0 493300 -392.78711 -392.78711 0.053912714 0.19987851 0.12049758 -0.15863795 -392.78711 0 493400 -392.78711 -392.78711 0.0011136838 0.0089546831 -0.0045226217 -0.0010910099 -392.78711 0 493500 -392.78711 -392.78711 0.00054100165 0.00073334025 0.00042793599 0.00046172872 -392.78711 0 493600 -392.78711 -392.78711 2.1076148e-07 -3.6190424e-07 8.6356326e-07 1.3062542e-07 -392.78711 0 493681 -392.78711 -392.78711 2.265303e-07 3.5413523e-07 9.8145603e-08 2.2731007e-07 -392.78711 0 Loop time of 0.449097 on 1 procs for 691 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.786321572 -392.787113028 -392.787113028 Force two-norm initial, final = 0.330197 5.20845e-10 Force max component initial, final = 0.315044 4.26505e-10 Final line search alpha, max atom move = 1 4.26505e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37115 | 0.37115 | 0.37115 | 0.0 | 82.64 Neigh | 0.015486 | 0.015486 | 0.015486 | 0.0 | 3.45 Comm | 0.015103 | 0.015103 | 0.015103 | 0.0 | 3.36 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.14 Other | | 0.04661 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493681 -392.72347 -392.72347 204.3784 -53.518016 54.016114 612.63712 -392.72347 0 493700 -392.727 -392.727 -25.460987 -58.317709 -32.407295 14.342042 -392.727 0 493800 -392.72756 -392.72756 8.770418 6.0557657 -2.5761505 22.831639 -392.72756 0 493900 -392.72756 -392.72756 0.80513515 1.8289282 0.98571229 -0.39923503 -392.72756 0 494000 -392.72756 -392.72756 -0.033678725 -0.010783368 -0.055991482 -0.034261324 -392.72756 0 494100 -392.72756 -392.72756 0.0013547602 0.018022138 0.0043576372 -0.018315495 -392.72756 0 494200 -392.72756 -392.72756 5.0357854e-05 -0.00010407054 3.4891511e-05 0.00022025259 -392.72756 0 494300 -392.72756 -392.72756 2.7732242e-06 3.2315464e-06 2.3714279e-06 2.7166985e-06 -392.72756 0 494364 -392.72756 -392.72756 -7.3573411e-09 -5.8876201e-09 -1.0335388e-08 -5.8490149e-09 -392.72756 0 Loop time of 0.450548 on 1 procs for 683 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.723467419 -392.727564385 -392.727564385 Force two-norm initial, final = 0.769191 2.11186e-11 Force max component initial, final = 0.737831 1.24512e-11 Final line search alpha, max atom move = 1 1.24512e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36653 | 0.36653 | 0.36653 | 0.0 | 81.35 Neigh | 0.02196 | 0.02196 | 0.02196 | 0.0 | 4.87 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 3.38 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.14 Other | | 0.04607 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494364 -392.67074 -392.67074 168.10983 -87.806579 43.703963 548.43211 -392.67074 0 494400 -392.67376 -392.67376 28.831055 -18.223651 110.14617 -5.429355 -392.67376 0 494500 -392.67395 -392.67395 2.8722192 6.9394193 0.88303787 0.79420036 -392.67395 0 494600 -392.67396 -392.67396 -0.14178795 -2.6700951 -0.012973027 2.2577043 -392.67396 0 494700 -392.67396 -392.67396 0.098533507 0.27664308 0.20439559 -0.18543815 -392.67396 0 494800 -392.67396 -392.67396 -0.0020891891 0.0034089132 -0.0009008132 -0.0087756674 -392.67396 0 494900 -392.67396 -392.67396 3.9054109e-06 2.753204e-05 3.2232551e-05 -4.8048359e-05 -392.67396 0 494953 -392.67396 -392.67396 -9.8108794e-07 -4.9649338e-07 -2.2136822e-07 -2.2254022e-06 -392.67396 0 Loop time of 0.403962 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.670737095 -392.673957959 -392.673957959 Force two-norm initial, final = 0.693601 3.36385e-09 Force max component initial, final = 0.660732 2.68073e-09 Final line search alpha, max atom move = 1 2.68073e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3267 | 0.3267 | 0.3267 | 0.0 | 80.87 Neigh | 0.021377 | 0.021377 | 0.021377 | 0.0 | 5.29 Comm | 0.013779 | 0.013779 | 0.013779 | 0.0 | 3.41 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.13 Other | | 0.04146 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494953 -392.62411 -392.62411 124.00563 -110.84206 30.020111 452.83886 -392.62411 0 495000 -392.62625 -392.62625 -3.7654585 -0.67619453 -6.5136043 -4.1065767 -392.62625 0 495100 -392.62633 -392.62633 0.14142636 0.055199947 -0.24299528 0.61207441 -392.62633 0 495200 -392.62633 -392.62633 0.21795389 0.43126703 0.62462853 -0.40203388 -392.62633 0 495300 -392.62633 -392.62633 0.14353912 0.1498862 0.1850139 0.095717256 -392.62633 0 495400 -392.62633 -392.62633 0.045914399 0.072380059 0.022770845 0.042592292 -392.62633 0 495474 -392.62633 -392.62633 0.00706933 0.0062800782 -0.0039905643 0.018918476 -392.62633 0 Loop time of 0.351284 on 1 procs for 521 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.624114168 -392.626329176 -392.626329176 Force two-norm initial, final = 0.581802 4.90784e-05 Force max component initial, final = 0.545719 2.2796e-05 Final line search alpha, max atom move = 1 2.2796e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28937 | 0.28937 | 0.28937 | 0.0 | 82.37 Neigh | 0.012753 | 0.012753 | 0.012753 | 0.0 | 3.63 Comm | 0.011752 | 0.011752 | 0.011752 | 0.0 | 3.35 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.14 Other | | 0.03685 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495474 -392.58439 -392.58439 108.64903 -66.42797 20.430685 371.94437 -392.58439 0 495500 -392.58581 -392.58581 -17.860725 -63.743606 19.240643 -9.0792115 -392.58581 0 495600 -392.58593 -392.58593 0.09457278 0.12046532 0.64489365 -0.48164063 -392.58593 0 495700 -392.58593 -392.58593 -0.45049259 -0.77649009 0.03225365 -0.60724133 -392.58593 0 495800 -392.58593 -392.58593 -0.079587527 -0.043012276 -0.12667455 -0.069075754 -392.58593 0 495900 -392.58593 -392.58593 -0.02154061 0.030517786 0.057717942 -0.15285756 -392.58593 0 496000 -392.58593 -392.58593 -0.0024463949 0.002627203 0.0076065685 -0.017572956 -392.58593 0 496100 -392.58593 -392.58593 -3.767872e-06 1.4189375e-05 -1.9245158e-05 -6.2478334e-06 -392.58593 0 496200 -392.58593 -392.58593 -5.5644863e-07 3.2012214e-06 3.1445839e-06 -8.0151512e-06 -392.58593 0 496278 -392.58593 -392.58593 -3.7093967e-09 -9.5630489e-10 -2.2134839e-09 -7.9584014e-09 -392.58593 0 Loop time of 0.496947 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.584393149 -392.585930773 -392.585930773 Force two-norm initial, final = 0.472514 2.62542e-11 Force max component initial, final = 0.448328 9.59207e-12 Final line search alpha, max atom move = 1 9.59207e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41314 | 0.41314 | 0.41314 | 0.0 | 83.14 Neigh | 0.016395 | 0.016395 | 0.016395 | 0.0 | 3.30 Comm | 0.016375 | 0.016375 | 0.016375 | 0.0 | 3.30 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.14 Other | | 0.0502 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13148 ave 13148 max 13148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13148 Ave neighs/atom = 113.345 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496278 -392.5535 -392.5535 91.323831 -23.395893 5.6206867 291.7467 -392.5535 0 496300 -392.55435 -392.55435 -5.9599563 -0.51486097 -4.9221677 -12.44284 -392.55435 0 496400 -392.55446 -392.55446 -0.13446048 -0.82054871 -0.026423002 0.44359028 -392.55446 0 496500 -392.55446 -392.55446 -0.22737986 -0.30418998 -0.20633187 -0.17161773 -392.55446 0 496600 -392.55446 -392.55446 -0.08107003 0.036151447 -0.050667954 -0.22869358 -392.55446 0 496700 -392.55446 -392.55446 0.012465551 -0.0088837784 0.035155136 0.011125295 -392.55446 0 496800 -392.55446 -392.55446 0.0026139317 0.0030301074 0.0026555173 0.0021561703 -392.55446 0 496900 -392.55446 -392.55446 7.3996299e-05 0.00011070849 9.5380294e-05 1.5900114e-05 -392.55446 0 497000 -392.55446 -392.55446 -3.3716371e-08 1.8212074e-06 -2.6963851e-07 -1.652718e-06 -392.55446 0 497055 -392.55446 -392.55446 1.7722026e-09 -2.9354092e-08 2.4395119e-08 1.0275581e-08 -392.55446 0 Loop time of 0.504585 on 1 procs for 777 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 = -392.553499942 -392.554463795 -392.554463795 Force two-norm initial, final = 0.366191 5.01136e-11 Force max component initial, final = 0.351727 3.53957e-11 Final line search alpha, max atom move = 1 3.53957e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41581 | 0.41581 | 0.41581 | 0.0 | 82.41 Neigh | 0.019963 | 0.019963 | 0.019963 | 0.0 | 3.96 Comm | 0.017043 | 0.017043 | 0.017043 | 0.0 | 3.38 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.13 Other | | 0.05096 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497055 -392.5321 -392.5321 65.363609 -3.8467842 -8.2896098 208.22722 -392.5321 0 497100 -392.53257 -392.53257 -13.088446 -42.176407 -8.2241587 11.135229 -392.53257 0 497200 -392.53259 -392.53259 -0.13427308 -0.065801135 -0.073273179 -0.26374491 -392.53259 0 497300 -392.53259 -392.53259 0.0048736021 0.0074347701 0.0030983189 0.0040877174 -392.53259 0 497400 -392.53259 -392.53259 0.00033239801 0.00110672 -0.00066580507 0.00055627908 -392.53259 0 497500 -392.53259 -392.53259 -1.152132e-06 -5.4626512e-07 -6.5761159e-06 3.665985e-06 -392.53259 0 497600 -392.53259 -392.53259 9.0708254e-09 -1.3114236e-07 4.1931992e-08 1.1642285e-07 -392.53259 0 497639 -392.53259 -392.53259 -5.0084102e-09 -6.3611927e-09 -3.7062011e-09 -4.9578368e-09 -392.53259 0 Loop time of 0.378307 on 1 procs for 584 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 = -392.532096741 -392.532586985 -392.532586985 Force two-norm initial, final = 0.260545 1.28135e-11 Force max component initial, final = 0.251076 7.67111e-12 Final line search alpha, max atom move = 1 7.67111e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3182 | 0.3182 | 0.3182 | 0.0 | 84.11 Neigh | 0.0078557 | 0.0078557 | 0.0078557 | 0.0 | 2.08 Comm | 0.012295 | 0.012295 | 0.012295 | 0.0 | 3.25 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.13 Other | | 0.03935 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13143 ave 13143 max 13143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13143 Ave neighs/atom = 113.302 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497639 -392.51997 -392.51997 36.723431 -3.9958411 -9.8751097 124.04125 -392.51997 0 497700 -392.52014 -392.52014 -1.0778301 -0.6501581 -1.724921 -0.85841135 -392.52014 0 497800 -392.52014 -392.52014 0.67524831 1.3607958 -0.15390245 0.81885156 -392.52014 0 497900 -392.52014 -392.52014 0.53711805 -0.022256635 0.88522176 0.74838901 -392.52014 0 498000 -392.52014 -392.52014 0.065201252 0.18406328 -0.089015715 0.10055619 -392.52014 0 498100 -392.52014 -392.52014 -0.00019280635 -0.005514362 0.0060421276 -0.0011061847 -392.52014 0 498200 -392.52014 -392.52014 2.0712534e-05 2.8982407e-05 3.5654668e-05 -2.4994733e-06 -392.52014 0 498300 -392.52014 -392.52014 3.0098715e-07 1.6701162e-07 2.8320075e-07 4.5274908e-07 -392.52014 0 498400 -392.52014 -392.52014 1.1983004e-08 6.3108909e-08 1.2189435e-07 -1.4905425e-07 -392.52014 0 498434 -392.52014 -392.52014 4.2692993e-09 -4.7158367e-09 8.6236326e-09 8.900102e-09 -392.52014 0 Loop time of 0.486405 on 1 procs for 795 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 = -392.519969466 -392.520139054 -392.520139054 Force two-norm initial, final = 0.155226 1.63003e-11 Force max component initial, final = 0.149584 1.07326e-11 Final line search alpha, max atom move = 1 1.07326e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41083 | 0.41083 | 0.41083 | 0.0 | 84.46 Neigh | 0.0096533 | 0.0096533 | 0.0096533 | 0.0 | 1.98 Comm | 0.015678 | 0.015678 | 0.015678 | 0.0 | 3.22 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.13 Other | | 0.04946 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13136 ave 13136 max 13136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13136 Ave neighs/atom = 113.241 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498434 -392.51654 -392.51654 11.05126 -4.0123337 -5.0076073 42.173722 -392.51654 0 498500 -392.51656 -392.51656 -0.15135482 0.8058576 3.1896209 -4.4495429 -392.51656 0 498600 -392.51656 -392.51656 -0.023313939 -0.070599719 0.11366071 -0.11300281 -392.51656 0 498700 -392.51656 -392.51656 -0.044158068 0.11466065 -0.15163448 -0.095500369 -392.51656 0 498800 -392.51656 -392.51656 0.0096157704 0.0092211262 0.01065345 0.0089727346 -392.51656 0 498835 -392.51656 -392.51656 -0.0011529802 0.010907467 -0.01351548 -0.00085092776 -392.51656 0 Loop time of 0.252773 on 1 procs for 401 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.516544249 -392.516563474 -392.516563474 Force two-norm initial, final = 0.052939 2.135e-05 Force max component initial, final = 0.0508616 1.63002e-05 Final line search alpha, max atom move = 1 1.63002e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21592 | 0.21592 | 0.21592 | 0.0 | 85.42 Neigh | 0.0017297 | 0.0017297 | 0.0017297 | 0.0 | 0.68 Comm | 0.0080812 | 0.0080812 | 0.0080812 | 0.0 | 3.20 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.14 Other | | 0.02661 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498835 -392.52166 -392.52166 -8.3079312 9.4572946 1.480982 -35.86207 -392.52166 0 498900 -392.52169 -392.52169 -0.27052512 -0.038130942 -0.97458926 0.20114485 -392.52169 0 499000 -392.52169 -392.52169 0.22466858 -0.082458084 0.56057656 0.19588727 -392.52169 0 499100 -392.52169 -392.52169 0.06615121 0.038465526 0.10467897 0.055309131 -392.52169 0 499200 -392.52169 -392.52169 0.0013639536 0.0013884743 0.0015642249 0.0011391615 -392.52169 0 499300 -392.52169 -392.52169 -2.2385186e-05 -3.2784676e-05 -1.2231028e-05 -2.2139856e-05 -392.52169 0 499400 -392.52169 -392.52169 -3.7043121e-11 1.687007e-09 5.9207597e-10 -2.3902123e-09 -392.52169 0 499416 -392.52169 -392.52169 -1.3104346e-08 -6.2861229e-09 -2.4896042e-09 -3.053731e-08 -392.52169 0 Loop time of 0.356404 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.52165666 -392.521687551 -392.521687551 Force two-norm initial, final = 0.0482894 4.22303e-11 Force max component initial, final = 0.0432506 3.68291e-11 Final line search alpha, max atom move = 1 3.68291e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30394 | 0.30394 | 0.30394 | 0.0 | 85.28 Neigh | 0.003629 | 0.003629 | 0.003629 | 0.0 | 1.02 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 3.15 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.14 Other | | 0.03702 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499416 -392.53579 -392.53579 -36.750588 5.0457053 5.3018155 -120.59928 -392.53579 0 499500 -392.53601 -392.53601 -3.8357406 -5.2334101 -1.7363629 -4.5374488 -392.53601 0 499600 -392.53601 -392.53601 -0.055517105 -0.31386451 -0.47191371 0.61922691 -392.53601 0 499700 -392.53601 -392.53601 -0.016725828 0.048900804 -0.048470121 -0.050608166 -392.53601 0 499757 -392.53601 -392.53601 -0.0028939542 0.0056178098 0.0098335296 -0.024133202 -392.53601 0 Loop time of 0.238005 on 1 procs for 341 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.535793562 -392.536010204 -392.536010204 Force two-norm initial, final = 0.152597 3.32446e-05 Force max component initial, final = 0.145443 2.91052e-05 Final line search alpha, max atom move = 1 2.91052e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19347 | 0.19347 | 0.19347 | 0.0 | 81.29 Neigh | 0.011917 | 0.011917 | 0.011917 | 0.0 | 5.01 Comm | 0.0079715 | 0.0079715 | 0.0079715 | 0.0 | 3.35 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.13 Other | | 0.02429 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499757 -392.55958 -392.55958 -64.486761 10.154614 1.7030075 -205.3179 -392.55958 0 499800 -392.56014 -392.56014 -3.6242766 -8.3098272 3.2016153 -5.7646178 -392.56014 0 499900 -392.56017 -392.56017 -1.1442939 -1.8373923 -1.3344706 -0.2610188 -392.56017 0 500000 -392.56017 -392.56017 0.02943757 -0.05611811 -0.017520227 0.16195105 -392.56017 0 500100 -392.56017 -392.56017 0.001499163 0.0025250018 -0.00044125736 0.0024137445 -392.56017 0 500158 -392.56017 -392.56017 -0.0044636218 0.0012979016 0.00070834865 -0.015397116 -392.56017 0 Loop time of 0.274797 on 1 procs for 401 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 = -392.559580345 -392.560167365 -392.560167365 Force two-norm initial, final = 0.258339 1.88477e-05 Force max component initial, final = 0.247595 1.85681e-05 Final line search alpha, max atom move = 1 1.85681e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22383 | 0.22383 | 0.22383 | 0.0 | 81.45 Neigh | 0.013399 | 0.013399 | 0.013399 | 0.0 | 4.88 Comm | 0.0092227 | 0.0092227 | 0.0092227 | 0.0 | 3.36 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.14 Other | | 0.02787 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500158 -392.59316 -392.59316 -88.204993 35.308458 -13.543383 -286.38006 -392.59316 0 500200 -392.59422 -392.59422 13.818853 17.277341 13.079123 11.100096 -392.59422 0 500300 -392.59428 -392.59428 1.7721667 1.9913473 0.5892928 2.7358601 -392.59428 0 500400 -392.59428 -392.59428 -0.57146088 -1.0569576 -0.27128122 -0.3861438 -392.59428 0 500500 -392.59428 -392.59428 0.04850998 0.054908671 0.10576774 -0.01514647 -392.59428 0 500600 -392.59428 -392.59428 -0.00054312627 -0.00092046561 -0.00068030842 -2.8604792e-05 -392.59428 0 500700 -392.59428 -392.59428 -5.6899941e-06 -4.0520175e-06 -6.8025383e-06 -6.2154265e-06 -392.59428 0 500800 -392.59428 -392.59428 -3.3939361e-08 -1.937575e-07 1.8387069e-07 -9.1931276e-08 -392.59428 0 500815 -392.59428 -392.59428 -1.0723044e-07 -2.7791071e-07 -6.854618e-08 2.4765578e-08 -392.59428 0 Loop time of 0.434896 on 1 procs for 657 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.593156098 -392.594279404 -392.594279404 Force two-norm initial, final = 0.361959 3.49254e-10 Force max component initial, final = 0.345303 3.35009e-10 Final line search alpha, max atom move = 1 3.35009e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35499 | 0.35499 | 0.35499 | 0.0 | 81.63 Neigh | 0.021143 | 0.021143 | 0.021143 | 0.0 | 4.86 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 3.34 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.13 Other | | 0.04356 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500815 -392.63576 -392.63576 -98.793797 81.827956 -25.073288 -353.13606 -392.63576 0 500900 -392.63745 -392.63745 -41.91961 -35.724693 -35.969713 -54.064425 -392.63745 0 501000 -392.63746 -392.63746 1.0073665 -0.52568526 0.51415489 3.0336297 -392.63746 0 501100 -392.63746 -392.63746 -0.38831229 -0.13823076 -0.44307897 -0.58362715 -392.63746 0 501200 -392.63746 -392.63746 0.040770439 0.045149854 0.037291696 0.039869767 -392.63746 0 501278 -392.63746 -392.63746 0.00035348722 0.001280294 -3.5455518e-05 -0.0001843768 -392.63746 0 Loop time of 0.317699 on 1 procs for 463 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.63576169 -392.637463548 -392.637463548 Force two-norm initial, final = 0.454074 2.40632e-06 Force max component initial, final = 0.425715 1.54289e-06 Final line search alpha, max atom move = 1 1.54289e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25272 | 0.25272 | 0.25272 | 0.0 | 79.55 Neigh | 0.022092 | 0.022092 | 0.022092 | 0.0 | 6.95 Comm | 0.011016 | 0.011016 | 0.011016 | 0.0 | 3.47 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.13 Other | | 0.0314 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501278 -392.68548 -392.68548 -108.27251 115.58101 -33.378829 -407.01971 -392.68548 0 501300 -392.68751 -392.68751 -62.75354 0.99195148 -128.19676 -61.055814 -392.68751 0 501400 -392.68776 -392.68776 -0.11316357 -5.0275287 0.57315928 4.1148787 -392.68776 0 501500 -392.68776 -392.68776 -1.3914023 -0.47184611 -1.6092426 -2.093118 -392.68776 0 501600 -392.68776 -392.68776 0.27804962 -0.53444397 0.57766051 0.79093232 -392.68776 0 501700 -392.68776 -392.68776 0.81427529 0.55456748 1.5354971 0.3527613 -392.68776 0 501800 -392.68776 -392.68776 0.32702285 0.09416917 0.40570485 0.48119453 -392.68776 0 501900 -392.68776 -392.68776 0.38552659 0.69792436 0.12897954 0.32967588 -392.68776 0 502000 -392.68776 -392.68776 0.085172162 -0.071748182 0.40636673 -0.079102063 -392.68776 0 502100 -392.68776 -392.68776 0.0025169375 0.0018755682 0.0047285466 0.00094669763 -392.68776 0 502113 -392.68776 -392.68776 -1.4257848e-05 -8.8652923e-05 3.4061502e-05 1.1817877e-05 -392.68776 0 Loop time of 0.564469 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.685482568 -392.687760876 -392.687760876 Force two-norm initial, final = 0.52979 1.67583e-07 Force max component initial, final = 0.490569 1.06805e-07 Final line search alpha, max atom move = 1 1.06805e-07 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46273 | 0.46273 | 0.46273 | 0.0 | 81.98 Neigh | 0.024746 | 0.024746 | 0.024746 | 0.0 | 4.38 Comm | 0.018793 | 0.018793 | 0.018793 | 0.0 | 3.33 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.14 Other | | 0.05725 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502113 -392.74108 -392.74108 -150.48992 72.427716 -45.691994 -478.20548 -392.74108 0 502200 -392.74415 -392.74415 18.975141 2.7086163 25.650958 28.565848 -392.74415 0 502300 -392.74421 -392.74421 -1.2076875 -3.7459189 2.5953208 -2.4724645 -392.74421 0 502400 -392.74421 -392.74421 -0.30747008 -1.0386675 -0.25161221 0.3678695 -392.74421 0 502500 -392.74421 -392.74421 -0.016934427 0.22866451 -0.13282889 -0.1466389 -392.74421 0 502565 -392.74421 -392.74421 0.018653297 0.019015367 0.027314297 0.0096302261 -392.74421 0 Loop time of 0.319346 on 1 procs for 452 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.74108007 -392.744213906 -392.744213906 Force two-norm initial, final = 0.607004 6.99555e-05 Force max component initial, final = 0.576233 3.29051e-05 Final line search alpha, max atom move = 1 3.29051e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24898 | 0.24898 | 0.24898 | 0.0 | 77.97 Neigh | 0.027793 | 0.027793 | 0.027793 | 0.0 | 8.70 Comm | 0.011233 | 0.011233 | 0.011233 | 0.0 | 3.52 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.13 Other | | 0.03085 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502565 -392.80263 -392.80263 -183.56978 41.463727 -53.18153 -538.99154 -392.80263 0 502600 -392.80623 -392.80623 -1.4662922 -1.7560041 -16.367936 13.725064 -392.80623 0 502700 -392.80648 -392.80648 0.87991573 1.2348328 1.9440453 -0.53913085 -392.80648 0 502800 -392.80648 -392.80648 0.63468535 1.2820201 0.39475544 0.22728047 -392.80648 0 502900 -392.80648 -392.80648 0.70150614 0.98607316 0.90011362 0.21833165 -392.80648 0 503000 -392.80648 -392.80648 0.02001997 0.35057304 -0.47881123 0.1882981 -392.80648 0 503100 -392.80648 -392.80648 -0.36731987 -0.15264631 -0.63795614 -0.31135717 -392.80648 0 503200 -392.80648 -392.80648 -0.46955479 -0.18875815 -0.66512383 -0.55478238 -392.80648 0 503300 -392.80648 -392.80648 -0.0014347893 0.014508159 0.001678776 -0.020491303 -392.80648 0 503400 -392.80648 -392.80648 0.0030755742 -0.00085123812 0.0020974327 0.007980528 -392.80648 0 503500 -392.80648 -392.80648 2.3871549e-05 -4.4029112e-05 6.164503e-05 5.399873e-05 -392.80648 0 503600 -392.80648 -392.80648 -3.7684353e-06 -5.0911497e-06 -4.5955912e-06 -1.6185652e-06 -392.80648 0 503700 -392.80648 -392.80648 -1.2562992e-09 5.0171328e-09 2.2057044e-09 -1.0991735e-08 -392.80648 0 503710 -392.80648 -392.80648 1.8248964e-09 3.3272461e-09 9.5129494e-10 1.1961482e-09 -392.80648 0 Loop time of 0.772008 on 1 procs for 1145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.802625149 -392.806483296 -392.806483296 Force two-norm initial, final = 0.677849 6.20432e-12 Force max component initial, final = 0.649285 4.00603e-12 Final line search alpha, max atom move = 1 4.00603e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63809 | 0.63809 | 0.63809 | 0.0 | 82.65 Neigh | 0.028204 | 0.028204 | 0.028204 | 0.0 | 3.65 Comm | 0.025397 | 0.025397 | 0.025397 | 0.0 | 3.29 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.03 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.14 Other | | 0.07905 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503710 -392.8678 -392.8678 -188.91448 39.583539 -48.015485 -558.31151 -392.8678 0 503800 -392.87173 -392.87173 -5.5412842 -16.495859 7.3719291 -7.4999225 -392.87173 0 503900 -392.87181 -392.87181 -0.62193112 -1.1448909 -0.21376041 -0.50714205 -392.87181 0 504000 -392.87181 -392.87181 -0.60277931 -0.28969099 -1.4179197 -0.1007272 -392.87181 0 504100 -392.87181 -392.87181 0.07261416 0.058161379 0.11687304 0.04280806 -392.87181 0 504200 -392.87181 -392.87181 0.002321743 0.0085196475 -0.0069628902 0.0054084719 -392.87181 0 504300 -392.87181 -392.87181 0.00074454881 -0.026054004 0.030050123 -0.0017624726 -392.87181 0 504314 -392.87181 -392.87181 -0.003099623 -0.0015126337 -0.0021356845 -0.0056505509 -392.87181 0 Loop time of 0.401289 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.867796923 -392.871810435 -392.871810435 Force two-norm initial, final = 0.700257 8.37442e-06 Force max component initial, final = 0.672328 6.80562e-06 Final line search alpha, max atom move = 1 6.80562e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32221 | 0.32221 | 0.32221 | 0.0 | 80.29 Neigh | 0.025572 | 0.025572 | 0.025572 | 0.0 | 6.37 Comm | 0.013627 | 0.013627 | 0.013627 | 0.0 | 3.40 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.13 Other | | 0.03926 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504314 -392.93154 -392.93154 -166.61503 50.538135 -28.597541 -521.78569 -392.93154 0 504400 -392.93495 -392.93495 2.8109669 -1.3071372 -5.1077096 14.847748 -392.93495 0 504500 -392.93497 -392.93497 -0.26539253 0.58697284 -0.17608821 -1.2070622 -392.93497 0 504600 -392.93497 -392.93497 -0.38908246 -0.98265972 -0.20249965 0.017911982 -392.93497 0 504700 -392.93497 -392.93497 -0.29735763 -0.40980513 -0.20072068 -0.28154709 -392.93497 0 504800 -392.93497 -392.93497 -0.0065599872 -0.02796099 -0.0027795906 0.011060619 -392.93497 0 504897 -392.93497 -392.93497 0.0022336098 0.0027247158 0.0019105357 0.0020655779 -392.93497 0 Loop time of 0.372755 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 = -392.931543074 -392.934968063 -392.934968063 Force two-norm initial, final = 0.654262 4.79893e-06 Force max component initial, final = 0.628134 3.27844e-06 Final line search alpha, max atom move = 1 3.27844e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30157 | 0.30157 | 0.30157 | 0.0 | 80.90 Neigh | 0.021869 | 0.021869 | 0.021869 | 0.0 | 5.87 Comm | 0.012579 | 0.012579 | 0.012579 | 0.0 | 3.37 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.13 Other | | 0.03618 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504897 -392.98672 -392.98672 -125.7495 53.47871 -1.8820183 -428.84521 -392.98672 0 504900 -392.98698 -392.98698 123.60004 -102.19819 42.26434 430.73396 -392.98698 0 505000 -392.98899 -392.98899 -1.1790883 1.3856716 -5.766095 0.84315861 -392.98899 0 505100 -392.98901 -392.98901 -0.6087503 -0.55920504 -0.6447438 -0.62230207 -392.98901 0 505200 -392.98901 -392.98901 -0.51662535 -0.59815349 -0.59895658 -0.35276598 -392.98901 0 505300 -392.98901 -392.98901 -0.074598814 0.27052488 0.077965088 -0.57228641 -392.98901 0 505400 -392.98901 -392.98901 -0.040015215 -0.051773854 -0.018604641 -0.04966715 -392.98901 0 505500 -392.98901 -392.98901 -0.001039595 -0.0047726152 -0.00025478443 0.0019086146 -392.98901 0 505600 -392.98901 -392.98901 -2.1372452e-06 1.5237111e-05 -1.6405216e-05 -5.243631e-06 -392.98901 0 505614 -392.98901 -392.98901 1.1462229e-06 3.3420057e-06 3.511718e-06 -3.4150551e-06 -392.98901 0 Loop time of 0.466382 on 1 procs for 717 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.986718105 -392.989009012 -392.989009012 Force two-norm initial, final = 0.538885 4.78475e-08 Force max component initial, final = 0.51611 1.16476e-08 Final line search alpha, max atom move = 1 1.16476e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37201 | 0.37201 | 0.37201 | 0.0 | 79.77 Neigh | 0.033276 | 0.033276 | 0.033276 | 0.0 | 7.13 Comm | 0.015932 | 0.015932 | 0.015932 | 0.0 | 3.42 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.13 Other | | 0.04442 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505614 -393.02633 -393.02633 -87.160437 17.295621 18.518209 -297.29514 -393.02633 0 505700 -393.02743 -393.02743 33.064931 33.568108 18.334371 47.292313 -393.02743 0 505800 -393.02744 -393.02744 -0.95284053 -0.99076222 -1.0644632 -0.80329614 -393.02744 0 505900 -393.02744 -393.02744 0.3971983 0.42363973 0.37588407 0.3920711 -393.02744 0 506000 -393.02744 -393.02744 -0.0089347579 -0.044441335 0.055958921 -0.03832186 -393.02744 0 506100 -393.02744 -393.02744 0.0062921745 0.0084077844 0.0060130482 0.0044556908 -393.02744 0 506116 -393.02744 -393.02744 0.0039542287 -0.0086336653 0.01982809 0.00066826177 -393.02744 0 Loop time of 0.343297 on 1 procs for 502 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026327966 -393.027444548 -393.027444548 Force two-norm initial, final = 0.372901 2.70071e-05 Force max component initial, final = 0.357723 2.38548e-05 Final line search alpha, max atom move = 1 2.38548e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27657 | 0.27657 | 0.27657 | 0.0 | 80.56 Neigh | 0.020433 | 0.020433 | 0.020433 | 0.0 | 5.95 Comm | 0.011585 | 0.011585 | 0.011585 | 0.0 | 3.37 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.13 Other | | 0.03415 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506116 -393.0461 -393.0461 -46.52098 -37.743196 33.989627 -135.80937 -393.0461 0 506200 -393.04637 -393.04637 0.95292891 -3.2700396 -0.63651229 6.7653386 -393.04637 0 506300 -393.04638 -393.04638 1.0180132 1.6607371 0.75489873 0.63840382 -393.04638 0 506400 -393.04638 -393.04638 -0.011007586 -0.007082388 0.12128647 -0.14722684 -393.04638 0 506500 -393.04638 -393.04638 2.4666515e-05 -0.00018513902 -0.00024924814 0.00050838671 -393.04638 0 506600 -393.04638 -393.04638 -1.0137501e-06 3.1438882e-07 1.6724627e-08 -3.3723637e-06 -393.04638 0 506700 -393.04638 -393.04638 3.7277872e-09 -4.5307662e-09 -2.1749431e-09 1.7889071e-08 -393.04638 0 506743 -393.04638 -393.04638 1.2570336e-09 -1.2349289e-09 5.7180645e-11 4.948849e-09 -393.04638 0 Loop time of 0.392091 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.046098433 -393.046375512 -393.046375512 Force two-norm initial, final = 0.181985 9.42484e-12 Force max component initial, final = 0.163394 5.9543e-12 Final line search alpha, max atom move = 1 5.9543e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32917 | 0.32917 | 0.32917 | 0.0 | 83.95 Neigh | 0.010382 | 0.010382 | 0.010382 | 0.0 | 2.65 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 3.21 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.14 Other | | 0.03928 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506743 -393.04462 -393.04462 3.8241253 -80.957967 51.319627 41.110716 -393.04462 0 506800 -393.04467 -393.04467 0.27339232 0.22260513 0.15262167 0.44495015 -393.04467 0 506900 -393.04467 -393.04467 0.33705506 -0.3259254 0.1752531 1.1618375 -393.04467 0 507000 -393.04467 -393.04467 0.11873318 0.016715255 0.15449038 0.18499391 -393.04467 0 507100 -393.04467 -393.04467 0.014138558 0.0021507555 0.027413292 0.012851628 -393.04467 0 507200 -393.04467 -393.04467 -0.00012451267 -0.00015006255 -0.00013959096 -8.3884496e-05 -393.04467 0 507211 -393.04467 -393.04467 -2.3390402e-06 -2.0366287e-05 -2.004255e-05 3.3391716e-05 -393.04467 0 Loop time of 0.290087 on 1 procs for 468 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 = -393.044618824 -393.044667248 -393.044667248 Force two-norm initial, final = 0.12679 5.63454e-08 Force max component initial, final = 0.0973955 4.017e-08 Final line search alpha, max atom move = 1 4.017e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24578 | 0.24578 | 0.24578 | 0.0 | 84.73 Neigh | 0.0053184 | 0.0053184 | 0.0053184 | 0.0 | 1.83 Comm | 0.0092506 | 0.0092506 | 0.0092506 | 0.0 | 3.19 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.12 Other | | 0.0293 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507211 -393.02372 -393.02372 40.547469 -133.88437 63.032659 192.49412 -393.02372 0 507300 -393.02413 -393.02413 5.3360469 11.042234 3.8824476 1.0834595 -393.02413 0 507400 -393.02414 -393.02414 0.86550689 0.066527765 3.4047669 -0.874774 -393.02414 0 507500 -393.02414 -393.02414 -0.95333796 -0.46851832 -1.2780694 -1.1134261 -393.02414 0 507600 -393.02414 -393.02414 0.42032752 0.60911498 0.61282167 0.039045906 -393.02414 0 507700 -393.02414 -393.02414 0.00047341886 0.00092307249 0.0023853269 -0.0018881428 -393.02414 0 507800 -393.02414 -393.02414 -0.002202521 -0.001436288 -0.00088890069 -0.0042823744 -393.02414 0 507900 -393.02414 -393.02414 -4.9928981e-05 -3.9760408e-05 -0.00011896856 8.9420226e-06 -393.02414 0 507988 -393.02414 -393.02414 1.8610346e-09 -1.7601491e-08 1.4961335e-08 8.2232601e-09 -393.02414 0 Loop time of 0.519677 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.023719283 -393.02413865 -393.02413865 Force two-norm initial, final = 0.298232 3.09687e-11 Force max component initial, final = 0.231579 2.11813e-11 Final line search alpha, max atom move = 1 2.11813e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43462 | 0.43462 | 0.43462 | 0.0 | 83.63 Neigh | 0.01396 | 0.01396 | 0.01396 | 0.0 | 2.69 Comm | 0.016898 | 0.016898 | 0.016898 | 0.0 | 3.25 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.13 Other | | 0.05337 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13185 ave 13185 max 13185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13185 Ave neighs/atom = 113.664 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507988 -392.98753 -392.98753 72.929812 -165.2065 74.539765 309.45617 -392.98753 0 508000 -392.98843 -392.98843 -0.48335549 -4.5907933 0.20878981 2.931937 -392.98843 0 508100 -392.98862 -392.98862 -1.9197423 -2.4728809 -1.2454691 -2.0408768 -392.98862 0 508200 -392.98862 -392.98862 1.162223 1.2369656 1.0275912 1.222112 -392.98862 0 508300 -392.98862 -392.98862 0.0021826895 0.029611911 0.00087225092 -0.023936094 -392.98862 0 508400 -392.98862 -392.98862 1.5091431e-05 -0.00065502531 0.00059865122 0.00010164838 -392.98862 0 508493 -392.98862 -392.98862 -4.5876895e-08 4.5299461e-07 -6.3318144e-07 4.2556149e-08 -392.98862 0 Loop time of 0.335682 on 1 procs for 505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.987528381 -392.988618376 -392.988618376 Force two-norm initial, final = 0.442968 1.35108e-09 Force max component initial, final = 0.372309 7.61773e-10 Final line search alpha, max atom move = 1 7.61773e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2739 | 0.2739 | 0.2739 | 0.0 | 81.59 Neigh | 0.017114 | 0.017114 | 0.017114 | 0.0 | 5.10 Comm | 0.011143 | 0.011143 | 0.011143 | 0.0 | 3.32 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.13 Other | | 0.03301 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508493 -392.94222 -392.94222 113.15776 -146.74536 90.469869 395.74878 -392.94222 0 508500 -392.94348 -392.94348 8.3314387 -11.022422 4.8398826 31.176855 -392.94348 0 508600 -392.944 -392.944 0.6613622 -1.3159698 -0.39085137 3.6909078 -392.944 0 508700 -392.94401 -392.94401 2.855834 3.922344 2.1420532 2.5031049 -392.94401 0 508800 -392.94401 -392.94401 0.0011480074 0.0022357018 -0.0031851328 0.0043934531 -392.94401 0 508862 -392.94401 -392.94401 2.7688509e-05 1.1523168e-05 0.0023995819 -0.0023280395 -392.94401 0 Loop time of 0.253935 on 1 procs for 369 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.942222477 -392.94400916 -392.94400916 Force two-norm initial, final = 0.53545 4.03517e-06 Force max component initial, final = 0.476176 2.88742e-06 Final line search alpha, max atom move = 1 2.88742e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19574 | 0.19574 | 0.19574 | 0.0 | 77.08 Neigh | 0.025361 | 0.025361 | 0.025361 | 0.0 | 9.99 Comm | 0.0089288 | 0.0089288 | 0.0089288 | 0.0 | 3.52 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.13 Other | | 0.02351 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508862 -392.89439 -392.89439 140.35573 -118.22633 101.6975 437.59603 -392.89439 0 508900 -392.89645 -392.89645 7.5677914 20.882441 -15.165714 16.986647 -392.89645 0 509000 -392.89657 -392.89657 -1.3045455 2.7058373 -5.4077288 -1.211745 -392.89657 0 509100 -392.89657 -392.89657 0.59831738 1.3705048 0.4027163 0.021730984 -392.89657 0 509200 -392.89657 -392.89657 0.18414599 -0.02866111 0.25635497 0.32474411 -392.89657 0 509300 -392.89657 -392.89657 -0.097829751 -0.054642489 -0.10451497 -0.13433179 -392.89657 0 509309 -392.89657 -392.89657 -0.020663964 -0.004994238 -0.028937521 -0.028060133 -392.89657 0 Loop time of 0.312267 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.894389212 -392.896571226 -392.896571226 Force two-norm initial, final = 0.577282 4.92498e-05 Force max component initial, final = 0.526615 3.48286e-05 Final line search alpha, max atom move = 1 3.48286e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24509 | 0.24509 | 0.24509 | 0.0 | 78.49 Neigh | 0.025872 | 0.025872 | 0.025872 | 0.0 | 8.29 Comm | 0.010886 | 0.010886 | 0.010886 | 0.0 | 3.49 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.13 Other | | 0.02992 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509309 -392.84846 -392.84846 137.78393 -119.52832 103.568 429.3121 -392.84846 0 509400 -392.85053 -392.85053 2.1073087 1.9276024 2.7035478 1.6907757 -392.85053 0 509500 -392.85054 -392.85054 0.2215807 0.77725839 -0.10882366 -0.003692627 -392.85054 0 509600 -392.85054 -392.85054 0.17184057 0.16877737 0.32930251 0.017441835 -392.85054 0 509700 -392.85054 -392.85054 -0.028994039 -0.08938166 0.091668689 -0.089269145 -392.85054 0 509769 -392.85054 -392.85054 -0.041151137 -0.034276856 -0.052069766 -0.037106788 -392.85054 0 Loop time of 0.308044 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.848455972 -392.850541427 -392.850541427 Force two-norm initial, final = 0.568175 9.07295e-05 Force max component initial, final = 0.516757 6.2684e-05 Final line search alpha, max atom move = 1 6.2684e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24765 | 0.24765 | 0.24765 | 0.0 | 80.39 Neigh | 0.019174 | 0.019174 | 0.019174 | 0.0 | 6.22 Comm | 0.010499 | 0.010499 | 0.010499 | 0.0 | 3.41 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.13 Other | | 0.03024 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509769 -392.80697 -392.80697 133.49691 -86.2262 98.24288 388.47404 -392.80697 0 509800 -392.80855 -392.80855 19.513073 73.780245 10.849241 -26.090267 -392.80855 0 509900 -392.80869 -392.80869 3.4203805 5.7431399 3.1447622 1.3732395 -392.80869 0 510000 -392.80869 -392.80869 -0.85698218 -0.3045624 -1.4123581 -0.85402609 -392.80869 0 510100 -392.80869 -392.80869 -0.016926837 -0.045156988 0.041660088 -0.047283611 -392.80869 0 510200 -392.80869 -392.80869 -0.00051000136 0.0012924285 -0.0029311268 0.00010869417 -392.80869 0 510300 -392.80869 -392.80869 -7.4220839e-05 2.6403902e-05 0.00014816054 -0.00039722696 -392.80869 0 510400 -392.80869 -392.80869 -0.00016885949 -0.00012199134 -0.00023367117 -0.00015091595 -392.80869 0 510500 -392.80869 -392.80869 1.9121115e-07 1.9684307e-06 3.6213623e-07 -1.7569335e-06 -392.80869 0 510600 -392.80869 -392.80869 4.5295705e-09 8.1433703e-09 -3.8758561e-09 9.3211973e-09 -392.80869 0 510649 -392.80869 -392.80869 -3.3895375e-09 -1.0273429e-08 -6.4842731e-09 6.5890899e-09 -392.80869 0 Loop time of 0.573052 on 1 procs for 880 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 = -392.806967157 -392.808692612 -392.808692612 Force two-norm initial, final = 0.509764 1.79257e-11 Force max component initial, final = 0.467703 1.23732e-11 Final line search alpha, max atom move = 1 1.23732e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47171 | 0.47171 | 0.47171 | 0.0 | 82.32 Neigh | 0.02354 | 0.02354 | 0.02354 | 0.0 | 4.11 Comm | 0.018862 | 0.018862 | 0.018862 | 0.0 | 3.29 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.14 Other | | 0.05797 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510649 -392.77215 -392.77215 119.50178 -46.643079 85.143871 320.00456 -392.77215 0 510700 -392.77334 -392.77334 2.3327606 -19.807709 30.17285 -3.3668592 -392.77334 0 510800 -392.77337 -392.77337 -1.3882395 -1.9159281 -1.086148 -1.1626425 -392.77337 0 510900 -392.77337 -392.77337 -0.35754482 -0.034030999 -0.52504495 -0.51355852 -392.77337 0 511000 -392.77337 -392.77337 -0.21651878 -0.21647591 -0.19623618 -0.23684426 -392.77337 0 511100 -392.77337 -392.77337 -0.25972829 -0.46486034 -0.30377043 -0.010554114 -392.77337 0 511189 -392.77337 -392.77337 0.0066034584 0.0038964529 0.010667573 0.0052463491 -392.77337 0 Loop time of 0.363459 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.77215075 -392.773371096 -392.773371096 Force two-norm initial, final = 0.417054 2.21774e-05 Force max component initial, final = 0.385351 1.28478e-05 Final line search alpha, max atom move = 1 1.28478e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29112 | 0.29112 | 0.29112 | 0.0 | 80.10 Neigh | 0.023848 | 0.023848 | 0.023848 | 0.0 | 6.56 Comm | 0.012375 | 0.012375 | 0.012375 | 0.0 | 3.40 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.13 Other | | 0.03552 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511189 -392.74546 -392.74546 98.472712 -14.237769 65.470814 244.18509 -392.74546 0 511200 -392.74607 -392.74607 -27.501228 -60.929353 -13.804994 -7.769336 -392.74607 0 511300 -392.74619 -392.74619 -2.752771 7.4305469 -5.2861319 -10.402728 -392.74619 0 511400 -392.74619 -392.74619 0.23276488 0.75493071 -0.15535875 0.098722686 -392.74619 0 511500 -392.74619 -392.74619 0.28851811 0.27884727 -0.088968627 0.6756757 -392.74619 0 511600 -392.74619 -392.74619 0.1135499 0.094203619 0.13769628 0.10874981 -392.74619 0 511700 -392.74619 -392.74619 0.3081274 0.42853042 0.28252677 0.213325 -392.74619 0 511800 -392.74619 -392.74619 -0.0360767 -0.024634742 -0.036903991 -0.046691367 -392.74619 0 511900 -392.74619 -392.74619 0.0011584178 0.0012887596 0.0013458037 0.00084069022 -392.74619 0 512000 -392.74619 -392.74619 1.6933567e-05 1.6411475e-05 1.8552329e-05 1.5836897e-05 -392.74619 0 512081 -392.74619 -392.74619 3.1742251e-08 -1.3420959e-07 6.6517886e-08 1.6291846e-07 -392.74619 0 Loop time of 0.573806 on 1 procs for 892 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 = -392.745456126 -392.746194543 -392.746194543 Force two-norm initial, final = 0.316375 2.71737e-10 Force max component initial, final = 0.294105 1.96222e-10 Final line search alpha, max atom move = 1 1.96222e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48332 | 0.48332 | 0.48332 | 0.0 | 84.23 Neigh | 0.012022 | 0.012022 | 0.012022 | 0.0 | 2.10 Comm | 0.018405 | 0.018405 | 0.018405 | 0.0 | 3.21 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.14 Other | | 0.05913 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512081 -392.72786 -392.72786 63.302849 -4.9777166 36.985706 157.90056 -392.72786 0 512100 -392.72814 -392.72814 -12.771319 -2.9810568 -56.177589 20.844689 -392.72814 0 512200 -392.72818 -392.72818 1.4111775 2.8294714 -0.31576552 1.7198267 -392.72818 0 512300 -392.72818 -392.72818 -0.080885322 0.22319704 -0.2096903 -0.25616271 -392.72818 0 512400 -392.72818 -392.72818 -0.00040519188 0.00046365571 -0.0008732652 -0.00080596616 -392.72818 0 512500 -392.72818 -392.72818 3.6945711e-07 1.5418069e-05 9.9616667e-06 -2.4271364e-05 -392.72818 0 512600 -392.72818 -392.72818 -2.4857173e-07 -3.0635346e-07 -3.8106073e-07 -5.8301003e-08 -392.72818 0 512653 -392.72818 -392.72818 8.5761616e-09 3.906294e-08 -1.892211e-09 -1.1442244e-08 -392.72818 0 Loop time of 0.393359 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.727857246 -392.728176954 -392.728176954 Force two-norm initial, final = 0.202998 4.94386e-11 Force max component initial, final = 0.190212 4.70623e-11 Final line search alpha, max atom move = 1 4.70623e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32901 | 0.32901 | 0.32901 | 0.0 | 83.64 Neigh | 0.0096941 | 0.0096941 | 0.0096941 | 0.0 | 2.46 Comm | 0.01281 | 0.01281 | 0.01281 | 0.0 | 3.26 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.13 Other | | 0.04122 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512653 -392.71937 -392.71937 25.52228 -8.5350827 14.573188 70.528734 -392.71937 0 512700 -392.71943 -392.71943 -1.271858 -0.29626528 -0.86495708 -2.6543515 -392.71943 0 512800 -392.71943 -392.71943 0.25381896 0.23463857 0.29894689 0.22787143 -392.71943 0 512900 -392.71943 -392.71943 0.93497995 0.41648841 0.72543909 1.6630123 -392.71943 0 513000 -392.71943 -392.71943 0.21516166 -0.12509692 0.4070736 0.36350831 -392.71943 0 513100 -392.71943 -392.71943 0.27693846 0.22466696 0.28244626 0.32370216 -392.71943 0 513199 -392.71943 -392.71943 0.0039134022 0.0033432478 0.003287156 0.0051098028 -392.71943 0 Loop time of 0.338588 on 1 procs for 546 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 = -392.719365674 -392.719434126 -392.719434126 Force two-norm initial, final = 0.0908862 1.08526e-05 Force max component initial, final = 0.0849703 6.15602e-06 Final line search alpha, max atom move = 1 6.15602e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28646 | 0.28646 | 0.28646 | 0.0 | 84.60 Neigh | 0.0057223 | 0.0057223 | 0.0057223 | 0.0 | 1.69 Comm | 0.011016 | 0.011016 | 0.011016 | 0.0 | 3.25 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.13 Other | | 0.03486 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513199 -392.71963 -392.71963 -4.3949245 3.0447618 -4.1046005 -12.124935 -392.71963 0 513200 -392.71963 -392.71963 5.349421 7.2699343 4.7294648 4.048864 -392.71963 0 513300 -392.71964 -392.71964 0.049471999 -0.15767203 -0.11175347 0.4178415 -392.71964 0 513400 -392.71964 -392.71964 0.014365622 0.056547022 -0.12499893 0.11154877 -392.71964 0 513500 -392.71964 -392.71964 0.00012211655 7.705046e-05 0.00074689816 -0.00045759898 -392.71964 0 513600 -392.71964 -392.71964 1.247467e-07 -4.9188069e-08 2.0125096e-06 -1.5890814e-06 -392.71964 0 513623 -392.71964 -392.71964 -1.6617425e-08 -2.1096278e-08 7.4339444e-09 -3.6189942e-08 -392.71964 0 Loop time of 0.275452 on 1 procs for 424 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.71962945 -392.719637909 -392.719637909 Force two-norm initial, final = 0.0182168 6.69381e-11 Force max component initial, final = 0.0146083 4.36022e-11 Final line search alpha, max atom move = 1 4.36022e-11 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23367 | 0.23367 | 0.23367 | 0.0 | 84.83 Neigh | 0.003201 | 0.003201 | 0.003201 | 0.0 | 1.16 Comm | 0.0087895 | 0.0087895 | 0.0087895 | 0.0 | 3.19 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.14 Other | | 0.02934 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513623 -392.7288 -392.7288 -37.512342 7.3692241 -23.194979 -96.711271 -392.7288 0 513700 -392.72893 -392.72893 4.0268998 2.1723836 5.8372359 4.0710797 -392.72893 0 513800 -392.72893 -392.72893 0.27370204 0.44266587 0.85517225 -0.47673201 -392.72893 0 513900 -392.72893 -392.72893 0.52410136 0.53987013 0.62300537 0.40942858 -392.72893 0 514000 -392.72893 -392.72893 -0.05114613 0.16289323 -0.25740536 -0.058926263 -392.72893 0 514100 -392.72893 -392.72893 -0.011737089 -0.0086274994 -0.017724142 -0.0088596257 -392.72893 0 514200 -392.72893 -392.72893 -4.5054554e-05 -0.00019547436 0.0003208814 -0.00026057071 -392.72893 0 514300 -392.72893 -392.72893 -1.3518506e-06 2.4415152e-07 -2.3774137e-06 -1.9222895e-06 -392.72893 0 514331 -392.72893 -392.72893 6.3985963e-09 2.7239228e-08 4.9478348e-08 -5.7521787e-08 -392.72893 0 Loop time of 0.458893 on 1 procs for 708 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.728800124 -392.728933226 -392.728933226 Force two-norm initial, final = 0.125018 6.0165e-10 Force max component initial, final = 0.116518 1.31677e-10 Final line search alpha, max atom move = 1 1.31677e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38752 | 0.38752 | 0.38752 | 0.0 | 84.45 Neigh | 0.0075896 | 0.0075896 | 0.0075896 | 0.0 | 1.65 Comm | 0.014775 | 0.014775 | 0.014775 | 0.0 | 3.22 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.14 Other | | 0.04821 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514331 -392.74724 -392.74724 -76.292524 3.2495309 -49.411915 -182.71519 -392.74724 0 514400 -392.74768 -392.74768 4.138415 4.4484074 0.26834688 7.6984908 -392.74768 0 514500 -392.74769 -392.74769 0.16644963 0.62133385 -0.78007677 0.65809182 -392.74769 0 514600 -392.74769 -392.74769 3.6957235e-06 0.00022446806 0.00018801622 -0.00040139711 -392.74769 0 514700 -392.74769 -392.74769 2.5328514e-05 2.741258e-05 2.7235424e-05 2.1337539e-05 -392.74769 0 514800 -392.74769 -392.74769 2.8919031e-08 1.155635e-08 6.186331e-08 1.3337434e-08 -392.74769 0 514824 -392.74769 -392.74769 5.5080418e-09 1.8472213e-09 1.022497e-08 4.4519342e-09 -392.74769 0 Loop time of 0.325789 on 1 procs for 493 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 = -392.747238181 -392.747693737 -392.747693737 Force two-norm initial, final = 0.236728 2.09803e-11 Force max component initial, final = 0.220121 1.23168e-11 Final line search alpha, max atom move = 1 1.23168e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26986 | 0.26986 | 0.26986 | 0.0 | 82.83 Neigh | 0.010813 | 0.010813 | 0.010813 | 0.0 | 3.32 Comm | 0.010778 | 0.010778 | 0.010778 | 0.0 | 3.31 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.15 Other | | 0.03376 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514824 -392.77466 -392.77466 -102.0846 20.458394 -72.838119 -253.87407 -392.77466 0 514900 -392.77552 -392.77552 -1.6612125 -0.51188694 0.27587386 -4.7476243 -392.77552 0 515000 -392.77554 -392.77554 1.7568754 0.82938061 2.5705114 1.8707342 -392.77554 0 515100 -392.77554 -392.77554 2.2678399 3.9106323 1.127868 1.7650193 -392.77554 0 515200 -392.77554 -392.77554 0.99345322 1.6881543 1.0140607 0.27814468 -392.77554 0 515300 -392.77554 -392.77554 0.42311781 0.55166654 0.22585712 0.49182978 -392.77554 0 515400 -392.77554 -392.77554 0.23956547 -0.011700972 0.74070674 -0.010309353 -392.77554 0 515500 -392.77554 -392.77554 0.11601342 0.14875562 0.36813341 -0.16884877 -392.77554 0 515600 -392.77555 -392.77555 0.0017778558 0.0016304022 0.024835015 -0.02113185 -392.77555 0 515700 -392.77555 -392.77555 0.0041002622 0.0092673832 -0.0069219392 0.0099553426 -392.77555 0 515800 -392.77555 -392.77555 -6.8921248e-06 -9.7095389e-05 0.00016316622 -8.6747206e-05 -392.77555 0 515900 -392.77555 -392.77555 7.6998786e-07 8.6070033e-06 -1.2404298e-07 -6.1729967e-06 -392.77555 0 515913 -392.77555 -392.77555 -1.3598525e-06 1.6102094e-07 9.5985207e-07 -5.2004306e-06 -392.77555 0 Loop time of 0.698394 on 1 procs for 1089 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.774660478 -392.775545112 -392.775545112 Force two-norm initial, final = 0.331078 6.45514e-09 Force max component initial, final = 0.305807 6.26441e-09 Final line search alpha, max atom move = 1 6.26441e-09 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58143 | 0.58143 | 0.58143 | 0.0 | 83.25 Neigh | 0.019442 | 0.019442 | 0.019442 | 0.0 | 2.78 Comm | 0.024053 | 0.024053 | 0.024053 | 0.0 | 3.44 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.14 Other | | 0.07231 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515913 -392.80994 -392.80994 -111.27496 56.084893 -86.24133 -303.66846 -392.80994 0 516000 -392.81121 -392.81121 -8.6985516 -10.682652 -11.461816 -3.9511868 -392.81121 0 516100 -392.81124 -392.81124 1.2291425 -1.2250029 1.9486821 2.9637482 -392.81124 0 516200 -392.81124 -392.81124 -0.19755921 0.21173099 -0.39408095 -0.41032766 -392.81124 0 516281 -392.81124 -392.81124 -0.010267274 -0.010684811 -0.010299136 -0.0098178745 -392.81124 0 Loop time of 0.267612 on 1 procs for 368 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.809940612 -392.811236145 -392.811236145 Force two-norm initial, final = 0.400617 2.17663e-05 Force max component initial, final = 0.365722 1.28641e-05 Final line search alpha, max atom move = 1 1.28641e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20475 | 0.20475 | 0.20475 | 0.0 | 76.51 Neigh | 0.026639 | 0.026639 | 0.026639 | 0.0 | 9.95 Comm | 0.009728 | 0.009728 | 0.009728 | 0.0 | 3.64 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.13 Other | | 0.02609 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516281 -392.85116 -392.85116 -109.75318 97.824162 -93.644522 -333.43919 -392.85116 0 516300 -392.85254 -392.85254 -3.5176709 3.4156902 -22.0451 8.0763971 -392.85254 0 516400 -392.85276 -392.85276 0.77504163 0.73653998 0.81806099 0.77052391 -392.85276 0 516500 -392.85276 -392.85276 -0.46102963 -0.84102689 -0.29416276 -0.24789924 -392.85276 0 516600 -392.85276 -392.85276 -0.106968 -0.11545059 0.032742544 -0.23819594 -392.85276 0 516700 -392.85276 -392.85276 -0.1119232 -0.15965864 -0.054739282 -0.12137168 -392.85276 0 516800 -392.85276 -392.85276 -0.00011873417 -0.00019194839 -0.0002932405 0.00012898638 -392.85276 0 516848 -392.85276 -392.85276 -7.5802782e-05 -3.7524828e-05 -7.9812131e-05 -0.00011007139 -392.85276 0 Loop time of 0.389715 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.851157592 -392.852763877 -392.852763877 Force two-norm initial, final = 0.449318 1.87267e-07 Force max component initial, final = 0.401496 1.32551e-07 Final line search alpha, max atom move = 1 1.32551e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31631 | 0.31631 | 0.31631 | 0.0 | 81.16 Neigh | 0.019093 | 0.019093 | 0.019093 | 0.0 | 4.90 Comm | 0.013434 | 0.013434 | 0.013434 | 0.0 | 3.45 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.14 Other | | 0.04023 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516848 -392.89565 -392.89565 -111.78407 116.16026 -95.223949 -356.28852 -392.89565 0 516900 -392.89742 -392.89742 1.211717 -6.4225908 7.6230907 2.4346512 -392.89742 0 517000 -392.89749 -392.89749 -0.36402486 -0.49632673 -0.14415125 -0.45159659 -392.89749 0 517100 -392.89749 -392.89749 0.55547127 0.76212405 0.57080505 0.3334847 -392.89749 0 517200 -392.89749 -392.89749 -0.47479919 -0.84455687 -0.90469819 0.32485751 -392.89749 0 517300 -392.89749 -392.89749 -0.18500757 -0.243496 -0.17118607 -0.14034064 -392.89749 0 517400 -392.89749 -392.89749 -0.019915049 -0.0055944807 -0.018689416 -0.035461249 -392.89749 0 517500 -392.89749 -392.89749 -0.022753357 -0.039137947 -0.017704822 -0.011417304 -392.89749 0 517600 -392.89749 -392.89749 0.0045478854 0.01481237 0.00083635008 -0.0020050639 -392.89749 0 517700 -392.89749 -392.89749 3.8466873e-05 4.1931953e-05 4.1053111e-05 3.2415554e-05 -392.89749 0 517800 -392.89749 -392.89749 1.2742486e-08 -8.531044e-08 2.4120568e-07 -1.1766778e-07 -392.89749 0 517825 -392.89749 -392.89749 -1.5589642e-08 -2.3370253e-08 -3.6070721e-08 1.2672049e-08 -392.89749 0 Loop time of 0.609035 on 1 procs for 977 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 = -392.895646476 -392.897493888 -392.897493888 Force two-norm initial, final = 0.482256 6.61487e-11 Force max component initial, final = 0.428923 4.34192e-11 Final line search alpha, max atom move = 1 4.34192e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50742 | 0.50742 | 0.50742 | 0.0 | 83.32 Neigh | 0.017729 | 0.017729 | 0.017729 | 0.0 | 2.91 Comm | 0.020242 | 0.020242 | 0.020242 | 0.0 | 3.32 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.14 Other | | 0.06261 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517825 -392.94098 -392.94098 -115.16829 113.36782 -91.12415 -367.74853 -392.94098 0 517900 -392.94285 -392.94285 1.6010606 -0.48157145 3.0396764 2.2450767 -392.94285 0 518000 -392.94289 -392.94289 -0.58140305 -2.8003099 0.73842314 0.31767758 -392.94289 0 518100 -392.94289 -392.94289 0.23168959 -0.43827327 0.81129504 0.322047 -392.94289 0 518200 -392.94289 -392.94289 -0.10033188 -0.12299477 0.26240668 -0.44040757 -392.94289 0 518300 -392.94289 -392.94289 -0.045978645 0.10874138 -0.1095981 -0.13707921 -392.94289 0 518400 -392.94289 -392.94289 -0.038928904 0.021426863 -0.090805446 -0.047408128 -392.94289 0 518500 -392.94289 -392.94289 -0.067027113 -0.031954868 -0.085598043 -0.083528429 -392.94289 0 518600 -392.94289 -392.94289 -0.0035614119 -0.0053445381 -0.0042961618 -0.0010435358 -392.94289 0 518634 -392.94289 -392.94289 -1.3325539e-05 -1.6015348e-05 -1.0416232e-05 -1.3545036e-05 -392.94289 0 Loop time of 0.495337 on 1 procs for 809 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.940983897 -392.942894206 -392.942894206 Force two-norm initial, final = 0.492546 6.51191e-08 Force max component initial, final = 0.442627 1.92677e-08 Final line search alpha, max atom move = 1 1.92677e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40901 | 0.40901 | 0.40901 | 0.0 | 82.57 Neigh | 0.018783 | 0.018783 | 0.018783 | 0.0 | 3.79 Comm | 0.01664 | 0.01664 | 0.01664 | 0.0 | 3.36 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.14 Other | | 0.05009 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518634 -392.98294 -392.98294 -87.705644 144.67206 -79.587098 -328.20189 -392.98294 0 518700 -392.98439 -392.98439 -13.711436 -9.2931303 11.855773 -43.696951 -392.98439 0 518800 -392.98442 -392.98442 1.8212126 2.6732193 1.5943721 1.1960463 -392.98442 0 518900 -392.98442 -392.98442 0.31103193 0.67712847 -0.0036603133 0.25962765 -392.98442 0 519000 -392.98442 -392.98442 -0.27768259 -0.60294549 0.39303528 -0.62313755 -392.98442 0 519100 -392.98442 -392.98442 -0.11740116 -0.18100404 0.29326625 -0.46446568 -392.98442 0 519200 -392.98442 -392.98442 -0.041722212 -0.07169641 -0.045206753 -0.0082634731 -392.98442 0 519300 -392.98442 -392.98442 -0.0078659805 -0.014108741 -0.0054958639 -0.0039933371 -392.98442 0 519400 -392.98442 -392.98442 2.5966675e-06 -1.7640186e-05 2.4744016e-05 6.8617347e-07 -392.98442 0 519500 -392.98442 -392.98442 -1.1538818e-07 -9.5949895e-08 -1.3561652e-07 -1.1459813e-07 -392.98442 0 519565 -392.98442 -392.98442 -3.4834987e-08 -3.1441476e-08 -5.8413592e-09 -6.7222127e-08 -392.98442 0 Loop time of 0.593743 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.982940351 -392.984424069 -392.984424069 Force two-norm initial, final = 0.455692 8.96616e-11 Force max component initial, final = 0.394946 8.09066e-11 Final line search alpha, max atom move = 1 8.09066e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48683 | 0.48683 | 0.48683 | 0.0 | 81.99 Neigh | 0.025175 | 0.025175 | 0.025175 | 0.0 | 4.24 Comm | 0.019803 | 0.019803 | 0.019803 | 0.0 | 3.34 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.14 Other | | 0.06093 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519565 -393.01511 -393.01511 -50.419076 156.44713 -66.037034 -241.66732 -393.01511 0 519600 -393.01583 -393.01583 6.1653867 -32.954357 47.271641 4.1788761 -393.01583 0 519700 -393.01591 -393.01591 1.5554466 2.9680791 -0.72696893 2.4252296 -393.01591 0 519800 -393.01591 -393.01591 -0.92032632 0.23736645 -0.98773002 -2.0106154 -393.01591 0 519900 -393.01591 -393.01591 -0.072913067 -0.40397305 0.018984349 0.1662495 -393.01591 0 520000 -393.01591 -393.01591 0.0033561133 0.0060293868 0.0056207494 -0.0015817962 -393.01591 0 520100 -393.01591 -393.01591 0.017230239 0.0062191695 0.015739297 0.029732252 -393.01591 0 520200 -393.01591 -393.01591 0.0061846625 -0.00014721144 0.0074247654 0.011276434 -393.01591 0 520300 -393.01591 -393.01591 0.0021709751 0.0026616496 0.0018302124 0.0020210634 -393.01591 0 520400 -393.01591 -393.01591 1.5814918e-06 1.5403001e-06 1.4856521e-06 1.7185232e-06 -393.01591 0 520500 -393.01591 -393.01591 3.5400901e-09 1.6838895e-08 -7.5707048e-09 1.35208e-09 -393.01591 0 520522 -393.01591 -393.01591 4.1141804e-09 -6.2668153e-11 2.550539e-09 9.8546704e-09 -393.01591 0 Loop time of 0.588658 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.015112641 -393.015911657 -393.015911657 Force two-norm initial, final = 0.364293 1.63595e-11 Force max component initial, final = 0.290767 1.18588e-11 Final line search alpha, max atom move = 1 1.18588e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48541 | 0.48541 | 0.48541 | 0.0 | 82.46 Neigh | 0.022677 | 0.022677 | 0.022677 | 0.0 | 3.85 Comm | 0.019857 | 0.019857 | 0.019857 | 0.0 | 3.37 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.14 Other | | 0.05973 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520522 -393.03183 -393.03183 -21.876556 115.30553 -57.983967 -122.95124 -393.03183 0 520600 -393.03205 -393.03205 8.2200513 11.883576 8.8648172 3.9117604 -393.03205 0 520700 -393.03205 -393.03205 -0.52712997 -0.062287971 -0.49785706 -1.0212449 -393.03205 0 520800 -393.03205 -393.03205 -0.32499536 -0.68139369 0.11704382 -0.41063621 -393.03205 0 520900 -393.03205 -393.03205 -0.0046594682 -0.034275079 0.029870676 -0.0095740019 -393.03205 0 521000 -393.03205 -393.03205 -0.0068892297 -0.013265808 0.03864792 -0.046049801 -393.03205 0 521100 -393.03205 -393.03205 1.9476697e-05 6.8888866e-05 3.7140458e-05 -4.7599234e-05 -393.03205 0 521200 -393.03205 -393.03205 6.5687406e-06 6.5317367e-06 2.640063e-06 1.0534422e-05 -393.03205 0 521273 -393.03205 -393.03205 9.3801306e-07 8.4879389e-07 1.1574437e-06 8.078016e-07 -393.03205 0 Loop time of 0.460781 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.031834068 -393.032052913 -393.032052913 Force two-norm initial, final = 0.218306 1.98367e-09 Force max component initial, final = 0.147918 1.39257e-09 Final line search alpha, max atom move = 1 1.39257e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38385 | 0.38385 | 0.38385 | 0.0 | 83.30 Neigh | 0.012968 | 0.012968 | 0.012968 | 0.0 | 2.81 Comm | 0.015182 | 0.015182 | 0.015182 | 0.0 | 3.29 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.15 Other | | 0.04798 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521273 -393.0294 -393.0294 16.9686 69.881867 -45.511794 26.535726 -393.0294 0 521300 -393.02945 -393.02945 0.59765488 -0.83027405 7.2081152 -4.5848766 -393.02945 0 521400 -393.02945 -393.02945 -1.0960894 -0.5722883 -2.3956195 -0.32036031 -393.02945 0 521500 -393.02945 -393.02945 -0.43405892 -0.10713379 -0.0041111983 -1.1909318 -393.02945 0 521600 -393.02945 -393.02945 -0.16023966 -0.094019028 -0.28945843 -0.097241516 -393.02945 0 521700 -393.02945 -393.02945 -0.051559157 -0.058502371 -0.10148571 0.0053106088 -393.02945 0 521800 -393.02945 -393.02945 -0.0059638352 -0.010698245 -0.0062724471 -0.00092081322 -393.02945 0 521809 -393.02945 -393.02945 0.0013225318 0.00029476314 -0.00060415606 0.0042769882 -393.02945 0 Loop time of 0.349093 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.029402786 -393.0294489 -393.0294489 Force two-norm initial, final = 0.107324 5.6094e-06 Force max component initial, final = 0.084069 5.14532e-06 Final line search alpha, max atom move = 1 5.14532e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29643 | 0.29643 | 0.29643 | 0.0 | 84.91 Neigh | 0.0027053 | 0.0027053 | 0.0027053 | 0.0 | 0.77 Comm | 0.011327 | 0.011327 | 0.011327 | 0.0 | 3.24 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.14 Other | | 0.03802 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13218 Ave neighs/atom = 113.948 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521809 -393.00632 -393.00632 61.995031 22.767582 -29.682706 192.90022 -393.00632 0 521900 -393.00685 -393.00685 -1.0452639 -2.0909763 3.0849339 -4.1297492 -393.00685 0 522000 -393.00685 -393.00685 -0.019060643 -0.013976258 0.094027806 -0.13723348 -393.00685 0 522100 -393.00685 -393.00685 -0.14612763 0.086972055 -0.2480321 -0.27732283 -393.00685 0 522200 -393.00685 -393.00685 0.022008277 -0.13741267 0.029220752 0.17421675 -393.00685 0 522300 -393.00685 -393.00685 0.0049486125 0.0058843354 0.0053277448 0.0036337574 -393.00685 0 522400 -393.00685 -393.00685 7.8885898e-07 -9.1627342e-07 2.5531276e-06 7.2972275e-07 -393.00685 0 522500 -393.00685 -393.00685 2.9786231e-07 2.5882404e-07 2.9819257e-07 3.365703e-07 -393.00685 0 522600 -393.00685 -393.00685 -1.9607499e-09 3.8214071e-08 -2.4505006e-08 -1.9591315e-08 -393.00685 0 522700 -393.00685 -393.00685 2.5268663e-08 2.1963372e-08 2.5573571e-08 2.8269046e-08 -393.00685 0 522741 -393.00685 -393.00685 7.7137818e-09 6.8120681e-09 9.9643975e-09 6.3648799e-09 -393.00685 0 Loop time of 0.568325 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.006317746 -393.006854889 -393.006854889 Force two-norm initial, final = 0.247411 1.85737e-11 Force max component initial, final = 0.232067 1.19892e-11 Final line search alpha, max atom move = 1 1.19892e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47465 | 0.47465 | 0.47465 | 0.0 | 83.52 Neigh | 0.014653 | 0.014653 | 0.014653 | 0.0 | 2.58 Comm | 0.018972 | 0.018972 | 0.018972 | 0.0 | 3.34 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.15 Other | | 0.05903 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522741 -392.96437 -392.96437 101.23888 -34.691646 -13.810752 352.21904 -392.96437 0 522800 -392.96589 -392.96589 13.802348 33.86063 -11.865312 19.411725 -392.96589 0 522900 -392.96594 -392.96594 -0.63739133 -0.3192102 -0.68940878 -0.90355499 -392.96594 0 523000 -392.96594 -392.96594 -0.44619866 -0.51268597 -0.24906081 -0.5768492 -392.96594 0 523100 -392.96594 -392.96594 0.0055185096 -0.019682059 -0.0054300238 0.041667612 -392.96594 0 523200 -392.96594 -392.96594 0.051181261 0.025859476 0.066323245 0.061361063 -392.96594 0 523300 -392.96594 -392.96594 0.024486982 0.0074484264 0.029229209 0.036783311 -392.96594 0 523400 -392.96594 -392.96594 0.0016075085 -0.00089205588 -0.0025102913 0.0082248728 -392.96594 0 523500 -392.96594 -392.96594 -0.00017381822 -9.7870096e-05 -0.00027719723 -0.00014638732 -392.96594 0 523600 -392.96594 -392.96594 -1.095845e-08 9.0337304e-08 -8.7988198e-08 -3.5224457e-08 -392.96594 0 523613 -392.96594 -392.96594 7.0868146e-08 6.6159973e-08 5.4390791e-08 9.2053675e-08 -392.96594 0 Loop time of 0.521962 on 1 procs for 872 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.964374798 -392.965942126 -392.965942126 Force two-norm initial, final = 0.443791 2.26547e-10 Force max component initial, final = 0.423773 1.10736e-10 Final line search alpha, max atom move = 1 1.10736e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43076 | 0.43076 | 0.43076 | 0.0 | 82.53 Neigh | 0.019608 | 0.019608 | 0.019608 | 0.0 | 3.76 Comm | 0.017794 | 0.017794 | 0.017794 | 0.0 | 3.41 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.14 Other | | 0.05293 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523613 -392.90827 -392.90827 145.94449 -62.353341 10.759091 489.42773 -392.90827 0 523700 -392.9111 -392.9111 -32.190777 -31.8326 -40.333326 -24.406405 -392.9111 0 523800 -392.91111 -392.91111 -0.097405842 -0.3052447 0.51326931 -0.50024213 -392.91111 0 523900 -392.91111 -392.91111 0.19112861 0.30980522 0.04621608 0.21736454 -392.91111 0 524000 -392.91111 -392.91111 5.6003687e-05 0.0037808571 -0.0024626707 -0.0011501753 -392.91111 0 524100 -392.91111 -392.91111 -2.2736512e-05 -1.3275072e-05 -3.076568e-05 -2.4168783e-05 -392.91111 0 524200 -392.91111 -392.91111 -4.1429748e-09 -7.2797615e-08 4.8229919e-08 1.2138772e-08 -392.91111 0 524224 -392.91111 -392.91111 -1.5234317e-08 -1.3592388e-08 -9.3209778e-09 -2.2789586e-08 -392.91111 0 Loop time of 0.383907 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 = -392.908269809 -392.911112422 -392.911112422 Force two-norm initial, final = 0.616768 4.01429e-11 Force max component initial, final = 0.588944 2.7418e-11 Final line search alpha, max atom move = 1 2.7418e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3103 | 0.3103 | 0.3103 | 0.0 | 80.83 Neigh | 0.021256 | 0.021256 | 0.021256 | 0.0 | 5.54 Comm | 0.013075 | 0.013075 | 0.013075 | 0.0 | 3.41 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.13 Other | | 0.03862 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524224 -392.84502 -392.84502 188.11929 -59.180976 38.137804 585.40104 -392.84502 0 524300 -392.84886 -392.84886 23.192281 80.161066 -20.890694 10.306471 -392.84886 0 524400 -392.84892 -392.84892 0.058518016 0.020812837 0.15558052 -0.00083931258 -392.84892 0 524500 -392.84892 -392.84892 0.33572991 0.64191577 -0.34164137 0.70691533 -392.84892 0 524600 -392.84892 -392.84892 -0.31178817 -0.37235401 -0.19622679 -0.36678371 -392.84892 0 524689 -392.84892 -392.84892 0.008621331 -0.0024463761 0.012758301 0.015552068 -392.84892 0 Loop time of 0.287479 on 1 procs for 465 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.84501745 -392.848924421 -392.848924421 Force two-norm initial, final = 0.73595 2.81061e-05 Force max component initial, final = 0.704588 1.8715e-05 Final line search alpha, max atom move = 1 1.8715e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22625 | 0.22625 | 0.22625 | 0.0 | 78.70 Neigh | 0.023242 | 0.023242 | 0.023242 | 0.0 | 8.08 Comm | 0.010182 | 0.010182 | 0.010182 | 0.0 | 3.54 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.13 Other | | 0.02736 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524689 -392.78142 -392.78142 209.36638 -51.575552 54.136252 625.53844 -392.78142 0 524700 -392.78496 -392.78496 -73.582278 -124.02768 -52.70969 -44.009462 -392.78496 0 524800 -392.78575 -392.78575 -9.2412684 -29.340129 5.7099737 -4.0936502 -392.78575 0 524900 -392.78577 -392.78577 -1.964303 -2.1430038 -3.2286544 -0.52125068 -392.78577 0 525000 -392.78577 -392.78577 -0.032084554 0.0040424344 -0.1449548 0.044658703 -392.78577 0 525100 -392.78577 -392.78577 0.00015658593 0.0012918062 -0.0011547079 0.0003326595 -392.78577 0 525200 -392.78577 -392.78577 0.00011743069 0.00011725246 0.00010038544 0.00013465416 -392.78577 0 525300 -392.78577 -392.78577 6.9454265e-08 7.5592718e-08 6.5619838e-08 6.7150239e-08 -392.78577 0 525345 -392.78577 -392.78577 -1.7947801e-08 -2.2858344e-08 1.1340685e-08 -4.2325743e-08 -392.78577 0 Loop time of 0.423107 on 1 procs for 656 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.781419828 -392.785767136 -392.785767136 Force two-norm initial, final = 0.785578 5.96661e-11 Force max component initial, final = 0.753119 5.09504e-11 Final line search alpha, max atom move = 1 5.09504e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34455 | 0.34455 | 0.34455 | 0.0 | 81.43 Neigh | 0.020229 | 0.020229 | 0.020229 | 0.0 | 4.78 Comm | 0.014553 | 0.014553 | 0.014553 | 0.0 | 3.44 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.13 Other | | 0.04312 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525345 -392.75959 -392.75959 81.326405 29.547081 -25.419643 239.85178 -392.75959 0 525400 -392.76024 -392.76024 36.658387 33.96451 19.801689 56.208964 -392.76024 0 525500 -392.76026 -392.76026 -0.59544579 -0.64418329 -0.57903863 -0.56311545 -392.76026 0 525600 -392.76026 -392.76026 -0.019437167 -0.0097385193 -0.02665545 -0.021917532 -392.76026 0 525700 -392.76026 -392.76026 0.0018654825 0.0018781794 0.0018393408 0.0018789273 -392.76026 0 525800 -392.76026 -392.76026 -1.4839948e-07 -1.3421885e-07 -1.3762089e-07 -1.7335871e-07 -392.76026 0 525836 -392.76026 -392.76026 -1.8827432e-07 -1.7492019e-07 -2.0514606e-07 -1.8475672e-07 -392.76026 0 Loop time of 0.313774 on 1 procs for 491 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 = -392.759594449 -392.76026143 -392.76026143 Force two-norm initial, final = 0.30282 3.94026e-10 Force max component initial, final = 0.288868 2.47117e-10 Final line search alpha, max atom move = 1 2.47117e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25599 | 0.25599 | 0.25599 | 0.0 | 81.58 Neigh | 0.014422 | 0.014422 | 0.014422 | 0.0 | 4.60 Comm | 0.010757 | 0.010757 | 0.010757 | 0.0 | 3.43 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.14 Other | | 0.03208 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13166 ave 13166 max 13166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13166 Ave neighs/atom = 113.5 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525836 -392.69566 -392.69566 209.01598 -46.122562 51.000665 622.16985 -392.69566 0 525900 -392.69988 -392.69988 -0.70005371 -2.7775409 -4.40586 5.0832398 -392.69988 0 526000 -392.69994 -392.69994 1.4234354 1.1916451 3.3840718 -0.30541076 -392.69994 0 526100 -392.69994 -392.69994 -1.6785573 -2.5023688 0.90369901 -3.4370021 -392.69994 0 526200 -392.69994 -392.69994 0.0057760945 0.0018416173 -0.06640399 0.081890656 -392.69994 0 526300 -392.69994 -392.69994 -0.00049334936 -0.00051721874 -0.00046682901 -0.00049600032 -392.69994 0 526400 -392.69994 -392.69994 7.3822422e-06 3.2049891e-05 1.9187023e-05 -2.9090187e-05 -392.69994 0 526500 -392.69994 -392.69994 1.5041348e-07 -2.5260245e-07 1.2321166e-07 5.8063124e-07 -392.69994 0 526502 -392.69994 -392.69994 -6.6811247e-08 -1.5027203e-08 -6.4375441e-08 -1.210311e-07 -392.69994 0 Loop time of 0.427816 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.695659514 -392.699937914 -392.699937914 Force two-norm initial, final = 0.780601 2.56812e-10 Force max component initial, final = 0.749423 1.45768e-10 Final line search alpha, max atom move = 1 1.45768e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35037 | 0.35037 | 0.35037 | 0.0 | 81.90 Neigh | 0.018918 | 0.018918 | 0.018918 | 0.0 | 4.42 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 3.37 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.15 Other | | 0.04337 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526502 -392.64261 -392.64261 165.77433 -86.879376 39.604185 544.59819 -392.64261 0 526600 -392.6458 -392.6458 3.1704544 2.2273206 7.1151149 0.1689277 -392.6458 0 526700 -392.64584 -392.64584 -0.86774759 -1.312133 -1.3060451 0.014935379 -392.64584 0 526800 -392.64584 -392.64584 -0.15481814 -0.33614879 0.030927363 -0.15923298 -392.64584 0 526900 -392.64584 -392.64584 0.3380187 0.24055248 0.54085906 0.23264455 -392.64584 0 527000 -392.64584 -392.64584 0.00074531228 0.0016074768 0.00021672185 0.00041173817 -392.64584 0 527100 -392.64584 -392.64584 3.3740333e-05 3.6920306e-05 3.1710866e-05 3.2589826e-05 -392.64584 0 527200 -392.64584 -392.64584 3.8204021e-07 -1.1989302e-08 2.0628467e-07 9.5182527e-07 -392.64584 0 527300 -392.64584 -392.64584 -6.2209158e-08 -2.7047974e-08 -1.1233002e-08 -1.483465e-07 -392.64584 0 527316 -392.64584 -392.64584 -7.4468723e-09 6.5638384e-09 -1.1873528e-09 -2.7717103e-08 -392.64584 0 Loop time of 0.519605 on 1 procs for 814 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.642607584 -392.645844264 -392.645844264 Force two-norm initial, final = 0.689163 4.36984e-11 Force max component initial, final = 0.656217 3.33937e-11 Final line search alpha, max atom move = 1 3.33937e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42563 | 0.42563 | 0.42563 | 0.0 | 81.91 Neigh | 0.023088 | 0.023088 | 0.023088 | 0.0 | 4.44 Comm | 0.017369 | 0.017369 | 0.017369 | 0.0 | 3.34 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.13 Other | | 0.05268 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527316 -392.59557 -392.59557 122.04118 -105.15398 26.37671 444.90082 -392.59557 0 527400 -392.59775 -392.59775 -6.6071779 -2.6751078 -7.0217739 -10.124652 -392.59775 0 527500 -392.59777 -392.59777 0.2043083 -0.057598329 0.17460271 0.49592053 -392.59777 0 527600 -392.59777 -392.59777 -0.0002538781 0.024793404 -0.019228119 -0.0063269191 -392.59777 0 527700 -392.59777 -392.59777 1.2049383e-05 -0.001123936 0.0011996176 -3.9533452e-05 -392.59777 0 527800 -392.59777 -392.59777 -1.5006439e-07 -1.6804161e-07 -1.8130781e-07 -1.0084374e-07 -392.59777 0 527823 -392.59777 -392.59777 6.6036057e-10 1.3363186e-10 3.5403637e-10 1.4934135e-09 -392.59777 0 Loop time of 0.326229 on 1 procs for 507 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 = -392.595574831 -392.597771444 -392.597771444 Force two-norm initial, final = 0.571265 3.92916e-12 Force max component initial, final = 0.536238 1.79981e-12 Final line search alpha, max atom move = 1 1.79981e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26188 | 0.26188 | 0.26188 | 0.0 | 80.28 Neigh | 0.019939 | 0.019939 | 0.019939 | 0.0 | 6.11 Comm | 0.011257 | 0.011257 | 0.011257 | 0.0 | 3.45 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.12 Other | | 0.03267 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527823 -392.55551 -392.55551 103.23708 -62.885311 9.4886352 363.10791 -392.55551 0 527900 -392.557 -392.557 4.0896144 -3.8716334 11.384358 4.7561185 -392.557 0 528000 -392.557 -392.557 -0.77070738 -1.8317679 -0.37735418 -0.10300008 -392.557 0 528100 -392.55701 -392.55701 -0.30362583 0.050442846 -0.82896121 -0.13235912 -392.55701 0 528200 -392.55701 -392.55701 0.20787329 0.33246297 0.15549 0.1356669 -392.55701 0 528300 -392.55701 -392.55701 0.0017687944 -0.046698924 0.002379016 0.049626292 -392.55701 0 528400 -392.55701 -392.55701 -0.015089883 -0.0051135297 -0.016508416 -0.023647703 -392.55701 0 528500 -392.55701 -392.55701 0.00015019387 -3.1312941e-05 0.00070768113 -0.00022578659 -392.55701 0 528600 -392.55701 -392.55701 -1.2045726e-05 -1.0018515e-05 -1.5618067e-05 -1.0500596e-05 -392.55701 0 528644 -392.55701 -392.55701 -3.3571653e-09 -8.8166638e-09 -1.1960818e-08 1.0705986e-08 -392.55701 0 Loop time of 0.561359 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.555505075 -392.557005158 -392.557005158 Force two-norm initial, final = 0.461026 3.80913e-11 Force max component initial, final = 0.437746 1.44218e-11 Final line search alpha, max atom move = 1 1.44218e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4629 | 0.4629 | 0.4629 | 0.0 | 82.46 Neigh | 0.019246 | 0.019246 | 0.019246 | 0.0 | 3.43 Comm | 0.018659 | 0.018659 | 0.018659 | 0.0 | 3.32 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.14 Other | | 0.05962 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528644 -392.52417 -392.52417 84.747563 -23.370119 -7.3559382 284.96875 -392.52417 0 528700 -392.52507 -392.52507 -23.09679 -24.874896 -30.509798 -13.905675 -392.52507 0 528800 -392.5251 -392.5251 0.27159785 0.1373008 0.234153 0.44333975 -392.5251 0 528900 -392.5251 -392.5251 0.17891364 0.16479886 -0.012077515 0.38401957 -392.5251 0 529000 -392.5251 -392.5251 0.0048275502 0.18781515 0.41031955 -0.58365205 -392.5251 0 529100 -392.5251 -392.5251 0.0057303537 0.0081168535 0.0077724284 0.0013017793 -392.5251 0 529200 -392.5251 -392.5251 0.0026524496 0.0019434661 0.0028183793 0.0031955034 -392.5251 0 529225 -392.5251 -392.5251 -0.0036461025 -0.0036431695 -0.0069989992 -0.00029613894 -392.5251 0 Loop time of 0.3634 on 1 procs for 581 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.524166059 -392.525100389 -392.525100389 Force two-norm initial, final = 0.358028 9.595e-06 Force max component initial, final = 0.343608 8.44066e-06 Final line search alpha, max atom move = 1 8.44066e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29626 | 0.29626 | 0.29626 | 0.0 | 81.53 Neigh | 0.018557 | 0.018557 | 0.018557 | 0.0 | 5.11 Comm | 0.012279 | 0.012279 | 0.012279 | 0.0 | 3.38 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.13 Other | | 0.03573 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529225 -392.50239 -392.50239 63.279459 -3.2700508 -12.277879 205.38631 -392.50239 0 529300 -392.50287 -392.50287 -0.57067225 0.24655783 -1.7318925 -0.22668213 -392.50287 0 529400 -392.50288 -392.50288 -0.077613875 -0.35352441 1.0423281 -0.92164531 -392.50288 0 529500 -392.50288 -392.50288 -0.15182551 -0.077333025 -0.22056644 -0.15757707 -392.50288 0 529600 -392.50288 -392.50288 -0.0016851874 -0.0024591727 -0.00042946692 -0.0021669225 -392.50288 0 529700 -392.50288 -392.50288 4.7401273e-07 4.4942068e-07 2.5290455e-07 7.1971296e-07 -392.50288 0 529800 -392.50288 -392.50288 3.1165989e-09 5.790929e-09 -2.8534044e-09 6.4122722e-09 -392.50288 0 Loop time of 0.393003 on 1 procs for 575 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.502394165 -392.502878399 -392.502878399 Force two-norm initial, final = 0.257352 1.27453e-11 Force max component initial, final = 0.247687 7.7327e-12 Final line search alpha, max atom move = 1 7.7327e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32544 | 0.32544 | 0.32544 | 0.0 | 82.81 Neigh | 0.012825 | 0.012825 | 0.012825 | 0.0 | 3.26 Comm | 0.013043 | 0.013043 | 0.013043 | 0.0 | 3.32 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.13 Other | | 0.04106 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13143 ave 13143 max 13143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13143 Ave neighs/atom = 113.302 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529800 -392.49017 -392.49017 36.214056 -3.5155431 -10.007711 122.16542 -392.49017 0 529900 -392.49034 -392.49034 -0.26908493 -0.56117319 0.054884531 -0.30096612 -392.49034 0 530000 -392.49034 -392.49034 -0.052226798 0.002635172 -0.068237814 -0.091077752 -392.49034 0 530100 -392.49034 -392.49034 -0.10940168 -0.18185945 0.089875348 -0.23622092 -392.49034 0 530200 -392.49034 -392.49034 -0.00089109924 0.00043293471 -0.0025608352 -0.00054539724 -392.49034 0 530300 -392.49034 -392.49034 -3.2354775e-05 0.00013747026 0.00016696212 -0.0004014967 -392.49034 0 530400 -392.49034 -392.49034 -1.3702183e-06 -1.3506379e-05 6.8119452e-06 2.5837788e-06 -392.49034 0 530484 -392.49034 -392.49034 -9.0916455e-09 4.9787466e-11 -6.0318119e-08 3.2993395e-08 -392.49034 0 Loop time of 0.438279 on 1 procs for 684 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 = -392.490171112 -392.490338339 -392.490338339 Force two-norm initial, final = 0.152971 8.40895e-11 Force max component initial, final = 0.147343 7.2756e-11 Final line search alpha, max atom move = 1 7.2756e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36738 | 0.36738 | 0.36738 | 0.0 | 83.82 Neigh | 0.010604 | 0.010604 | 0.010604 | 0.0 | 2.42 Comm | 0.014238 | 0.014238 | 0.014238 | 0.0 | 3.25 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.14 Other | | 0.04532 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13124 ave 13124 max 13124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13124 Ave neighs/atom = 113.138 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530484 -392.48698 -392.48698 10.745028 -3.2162117 -4.6253302 40.076626 -392.48698 0 530500 -392.487 -392.487 5.9507304 9.4123396 7.3193176 1.1205341 -392.487 0 530600 -392.487 -392.487 -0.34726199 -0.051711083 -0.75442525 -0.23564964 -392.487 0 530700 -392.487 -392.487 0.062732487 0.10959598 -0.70218088 0.78078236 -392.487 0 530760 -392.487 -392.487 0.011037251 0.044319996 0.0092882724 -0.020496516 -392.487 0 Loop time of 0.168561 on 1 procs for 276 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.486980691 -392.486998621 -392.486998621 Force two-norm initial, final = 0.0502836 8.68694e-05 Force max component initial, final = 0.0483396 5.34592e-05 Final line search alpha, max atom move = 1 5.34592e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14224 | 0.14224 | 0.14224 | 0.0 | 84.39 Neigh | 0.0032775 | 0.0032775 | 0.0032775 | 0.0 | 1.94 Comm | 0.0054753 | 0.0054753 | 0.0054753 | 0.0 | 3.25 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.12 Other | | 0.0173 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13125 ave 13125 max 13125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13125 Ave neighs/atom = 113.147 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530760 -392.49268 -392.49268 -9.1998418 9.7271476 1.3990535 -38.725726 -392.49268 0 530800 -392.49271 -392.49271 -4.734524 -5.4060823 -4.2511588 -4.5463311 -392.49271 0 530900 -392.49271 -392.49271 -0.055020854 -0.50548289 -0.082687574 0.4231079 -392.49271 0 531000 -392.49271 -392.49271 0.14914804 0.34750137 -0.12806727 0.22801002 -392.49271 0 531100 -392.49271 -392.49271 0.059270938 0.1220174 -0.016359193 0.072154604 -392.49271 0 531200 -392.49271 -392.49271 0.0084805826 0.010108018 0.029466559 -0.01413283 -392.49271 0 531243 -392.49271 -392.49271 -1.3942683e-05 0.0001212701 -7.9457103e-05 -8.3641046e-05 -392.49271 0 Loop time of 0.312919 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.492677945 -392.492711988 -392.492711988 Force two-norm initial, final = 0.051784 5.5807e-07 Force max component initial, final = 0.0467111 1.46272e-07 Final line search alpha, max atom move = 1 1.46272e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26558 | 0.26558 | 0.26558 | 0.0 | 84.87 Neigh | 0.0037565 | 0.0037565 | 0.0037565 | 0.0 | 1.20 Comm | 0.01002 | 0.01002 | 0.01002 | 0.0 | 3.20 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.13 Other | | 0.03307 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13125 ave 13125 max 13125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13125 Ave neighs/atom = 113.147 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531243 -392.50771 -392.50771 -37.642742 4.8106639 5.9681874 -123.70708 -392.50771 0 531300 -392.50793 -392.50793 -0.99948407 3.0400155 -0.11874577 -5.919722 -392.50793 0 531400 -392.50793 -392.50793 1.4586946 2.1347745 1.6532759 0.58803348 -392.50793 0 531500 -392.50793 -392.50793 -0.34363014 -1.268137 0.36375352 -0.12650697 -392.50793 0 531600 -392.50793 -392.50793 -0.020832438 -1.0786958 0.58446399 0.43173447 -392.50793 0 531700 -392.50793 -392.50793 -0.0097065018 -0.070405237 0.32359742 -0.28231169 -392.50793 0 531800 -392.50793 -392.50793 0.017218173 -0.02972778 0.051930082 0.029452217 -392.50793 0 531900 -392.50793 -392.50793 0.025114108 0.11495917 -0.044701193 0.0050843501 -392.50793 0 532000 -392.50793 -392.50793 0.0010728352 0.00075961859 0.00060714829 0.0018517387 -392.50793 0 532100 -392.50793 -392.50793 -5.9722481e-08 5.6909557e-07 -7.318685e-07 -1.6394507e-08 -392.50793 0 532200 -392.50793 -392.50793 5.3999083e-08 5.0056277e-08 4.8816791e-08 6.312418e-08 -392.50793 0 532212 -392.50793 -392.50793 -9.2011562e-09 -1.0409727e-08 -5.4060654e-09 -1.1787677e-08 -392.50793 0 Loop time of 0.617269 on 1 procs for 969 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.507707809 -392.50793471 -392.50793471 Force two-norm initial, final = 0.156527 2.05133e-11 Force max component initial, final = 0.149213 1.42182e-11 Final line search alpha, max atom move = 1 1.42182e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52334 | 0.52334 | 0.52334 | 0.0 | 84.78 Neigh | 0.0089879 | 0.0089879 | 0.0089879 | 0.0 | 1.46 Comm | 0.019788 | 0.019788 | 0.019788 | 0.0 | 3.21 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.15 Other | | 0.06404 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532212 -392.53257 -392.53257 -63.349819 10.375536 6.5531213 -206.97811 -392.53257 0 532300 -392.53316 -392.53316 -6.2806736 1.1132777 -1.9694981 -17.9858 -392.53316 0 532400 -392.53317 -392.53317 0.13342456 0.66557887 -1.5038228 1.2385175 -392.53317 0 532500 -392.53317 -392.53317 -7.358903e-06 -0.0014077568 0.00047831588 0.00090736424 -392.53317 0 532526 -392.53317 -392.53317 0.0072771137 0.018109101 0.0036212332 0.0001010068 -392.53317 0 Loop time of 0.198444 on 1 procs for 314 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.532574593 -392.533167368 -392.533167368 Force two-norm initial, final = 0.260615 2.23766e-05 Force max component initial, final = 0.249633 2.1838e-05 Final line search alpha, max atom move = 1 2.1838e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15801 | 0.15801 | 0.15801 | 0.0 | 79.62 Neigh | 0.014733 | 0.014733 | 0.014733 | 0.0 | 7.42 Comm | 0.0068753 | 0.0068753 | 0.0068753 | 0.0 | 3.46 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.13 Other | | 0.01852 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532526 -392.56717 -392.56717 -83.037121 36.3124 -0.71673288 -284.70703 -392.56717 0 532600 -392.56824 -392.56824 3.1054373 3.7386612 2.6312136 2.9464371 -392.56824 0 532700 -392.56827 -392.56827 -1.0585962 -2.2514938 -1.0829172 0.15862249 -392.56827 0 532800 -392.56827 -392.56827 -0.95615671 -0.84903396 -0.28444622 -1.73499 -392.56827 0 532900 -392.56827 -392.56827 -0.0051980587 0.0044566464 -0.0078719487 -0.012178874 -392.56827 0 533000 -392.56827 -392.56827 -0.0016516758 0.057309337 -0.039495056 -0.022769308 -392.56827 0 533100 -392.56827 -392.56827 -3.3474078e-05 -2.7302963e-05 -3.6640565e-05 -3.6478705e-05 -392.56827 0 533200 -392.56827 -392.56827 4.7649271e-08 9.3275665e-08 1.0686516e-09 4.8603496e-08 -392.56827 0 533233 -392.56827 -392.56827 -1.1410123e-08 -3.9417706e-08 -1.2801222e-08 1.7988558e-08 -392.56827 0 Loop time of 0.466401 on 1 procs for 707 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.567173117 -392.568270243 -392.568270243 Force two-norm initial, final = 0.359795 7.60214e-11 Force max component initial, final = 0.343335 4.75239e-11 Final line search alpha, max atom move = 1 4.75239e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37566 | 0.37566 | 0.37566 | 0.0 | 80.55 Neigh | 0.028086 | 0.028086 | 0.028086 | 0.0 | 6.02 Comm | 0.015808 | 0.015808 | 0.015808 | 0.0 | 3.39 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.13 Other | | 0.0461 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533233 -392.61057 -392.61057 -98.83571 78.198464 -18.9018 -355.80379 -392.61057 0 533300 -392.61224 -392.61224 -2.2542404 -10.156685 7.4471323 -4.0531683 -392.61224 0 533400 -392.61228 -392.61228 1.1682679 2.3442303 0.78119376 0.37937957 -392.61228 0 533500 -392.61228 -392.61228 0.49453402 -0.92759555 0.6510094 1.7601882 -392.61228 0 533600 -392.61228 -392.61228 -0.02956178 0.1952367 -0.11455617 -0.16936587 -392.61228 0 533700 -392.61228 -392.61228 -0.0023373736 0.01218115 -0.014734465 -0.0044588056 -392.61228 0 533800 -392.61228 -392.61228 -1.9230758e-05 0.00015834425 2.452938e-05 -0.00024056591 -392.61228 0 533825 -392.61228 -392.61228 0.00028128288 -5.5861868e-06 0.00042300193 0.00042643289 -392.61228 0 Loop time of 0.420644 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.610565145 -392.612277779 -392.612277779 Force two-norm initial, final = 0.45611 7.28945e-07 Force max component initial, final = 0.428998 5.14206e-07 Final line search alpha, max atom move = 1 5.14206e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33978 | 0.33978 | 0.33978 | 0.0 | 80.77 Neigh | 0.022823 | 0.022823 | 0.022823 | 0.0 | 5.43 Comm | 0.014274 | 0.014274 | 0.014274 | 0.0 | 3.39 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.13 Other | | 0.0431 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533825 -392.66113 -392.66113 -113.24528 110.45648 -32.478134 -417.71418 -392.66113 0 533900 -392.66348 -392.66348 27.921887 40.852216 21.340325 21.573121 -392.66348 0 534000 -392.66351 -392.66351 0.41833917 0.29681273 0.59592608 0.36227872 -392.66351 0 534100 -392.66351 -392.66351 -0.20408147 -0.33058806 0.16296855 -0.4446249 -392.66351 0 534200 -392.66351 -392.66351 0.00038559278 -0.0039542785 0.0069095376 -0.0017984808 -392.66351 0 534300 -392.66351 -392.66351 -4.0499764e-06 -0.00029443865 -1.5832737e-05 0.00029812146 -392.66351 0 534400 -392.66351 -392.66351 1.6855413e-06 1.5275297e-06 2.0032574e-06 1.5258368e-06 -392.66351 0 534408 -392.66351 -392.66351 2.4567176e-07 3.0993366e-07 1.2423206e-06 -8.1523894e-07 -392.66351 0 Loop time of 0.391425 on 1 procs for 583 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.661129873 -392.663507869 -392.663507869 Force two-norm initial, final = 0.540919 1.86172e-09 Force max component initial, final = 0.503538 1.49729e-09 Final line search alpha, max atom move = 1 1.49729e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31447 | 0.31447 | 0.31447 | 0.0 | 80.34 Neigh | 0.024452 | 0.024452 | 0.024452 | 0.0 | 6.25 Comm | 0.013335 | 0.013335 | 0.013335 | 0.0 | 3.41 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.13 Other | | 0.03857 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534408 -392.71778 -392.71778 -156.70208 67.969835 -44.413904 -493.66219 -392.71778 0 534500 -392.72103 -392.72103 -16.526848 -16.214961 -36.521309 3.155726 -392.72103 0 534600 -392.72108 -392.72108 1.212734 -1.1298553 1.7799043 2.9881531 -392.72108 0 534700 -392.72108 -392.72108 0.34334583 -0.27759768 0.27229079 1.0353444 -392.72108 0 534800 -392.72108 -392.72108 -0.23466591 -0.25721621 -0.27501377 -0.17176776 -392.72108 0 534900 -392.72108 -392.72108 -0.0016436354 0.018204524 -0.0070420097 -0.01609342 -392.72108 0 535000 -392.72108 -392.72108 -0.0013556459 -0.00019516064 -0.00078792781 -0.0030838493 -392.72108 0 535100 -392.72108 -392.72108 -0.0036100539 -0.0024865206 0.00036870993 -0.0087123509 -392.72108 0 535200 -392.72108 -392.72108 -7.2738896e-06 -2.3658298e-05 7.9716598e-06 -6.1350308e-06 -392.72108 0 535300 -392.72108 -392.72108 -2.3535599e-09 -3.0851916e-09 -4.5871577e-09 6.1166955e-10 -392.72108 0 535400 -392.72108 -392.72108 -1.065302e-08 5.1815325e-09 -8.8106479e-09 -2.8329946e-08 -392.72108 0 535420 -392.72108 -392.72108 -7.3701169e-11 -1.287203e-09 4.2360486e-09 -3.1699492e-09 -392.72108 0 Loop time of 0.670091 on 1 procs for 1012 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.717777293 -392.721083732 -392.721083732 Force two-norm initial, final = 0.624998 6.84611e-12 Force max component initial, final = 0.594946 5.1038e-12 Final line search alpha, max atom move = 1 5.1038e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55484 | 0.55484 | 0.55484 | 0.0 | 82.80 Neigh | 0.024123 | 0.024123 | 0.024123 | 0.0 | 3.60 Comm | 0.022041 | 0.022041 | 0.022041 | 0.0 | 3.29 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.14 Other | | 0.06797 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535420 -392.78085 -392.78085 -192.11344 34.043089 -49.615864 -560.76755 -392.78085 0 535500 -392.78491 -392.78491 -9.7914194 9.4693432 -19.175451 -19.66815 -392.78491 0 535600 -392.78499 -392.78499 0.60694145 0.93936189 0.73131547 0.15014698 -392.78499 0 535700 -392.78499 -392.78499 0.54232979 0.4575424 0.77157058 0.3978764 -392.78499 0 535800 -392.78499 -392.78499 -0.20841892 -0.29462335 0.20416013 -0.53479353 -392.78499 0 535900 -392.785 -392.785 -0.040663798 0.13351703 -0.1224635 -0.13304492 -392.785 0 536000 -392.785 -392.785 -0.00047083283 -0.00048630354 -0.00047905769 -0.00044713726 -392.785 0 536081 -392.785 -392.785 3.8577855e-05 -9.2894752e-06 0.00018965731 -6.4634268e-05 -392.785 0 Loop time of 0.459374 on 1 procs for 661 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.780848004 -392.784995066 -392.784995066 Force two-norm initial, final = 0.703711 2.42905e-07 Force max component initial, final = 0.675609 2.28423e-07 Final line search alpha, max atom move = 1 2.28423e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36642 | 0.36642 | 0.36642 | 0.0 | 79.76 Neigh | 0.031135 | 0.031135 | 0.031135 | 0.0 | 6.78 Comm | 0.015661 | 0.015661 | 0.015661 | 0.0 | 3.41 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.12 Other | | 0.04549 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536081 -392.84867 -392.84867 -201.29061 28.174918 -41.920342 -590.1264 -392.84867 0 536100 -392.85258 -392.85258 49.289365 153.04853 41.459949 -46.64038 -392.85258 0 536200 -392.85312 -392.85312 0.36506228 -1.3674026 4.9379681 -2.4753788 -392.85312 0 536300 -392.85312 -392.85312 0.98765888 2.8418185 -3.123522 3.2446802 -392.85312 0 536400 -392.85312 -392.85312 0.022233245 0.0074593106 0.045056267 0.014184158 -392.85312 0 536500 -392.85312 -392.85312 -0.001009267 -0.00099854217 -0.0010097266 -0.0010195322 -392.85312 0 536551 -392.85312 -392.85312 3.4051822e-06 -2.908098e-05 -2.7981641e-05 6.7278168e-05 -392.85312 0 Loop time of 0.319039 on 1 procs for 470 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.848665731 -392.853121349 -392.853121349 Force two-norm initial, final = 0.738235 9.4673e-08 Force max component initial, final = 0.710724 8.10404e-08 Final line search alpha, max atom move = 1 8.10404e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25239 | 0.25239 | 0.25239 | 0.0 | 79.11 Neigh | 0.024308 | 0.024308 | 0.024308 | 0.0 | 7.62 Comm | 0.011014 | 0.011014 | 0.011014 | 0.0 | 3.45 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.13 Other | | 0.03083 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536551 -392.91681 -392.91681 -184.90579 34.75717 -23.089919 -566.38463 -392.91681 0 536600 -392.92059 -392.92059 -13.767525 -17.047967 7.6987694 -31.953377 -392.92059 0 536700 -392.92082 -392.92082 1.7342774 5.2065752 -6.6417579 6.6380149 -392.92082 0 536800 -392.92082 -392.92082 0.22776685 0.3338754 1.0666447 -0.71721955 -392.92082 0 536900 -392.92082 -392.92082 0.029949438 0.063810044 0.011128634 0.014909636 -392.92082 0 537000 -392.92082 -392.92082 0.00025123664 0.00020379331 0.00020864537 0.00034127125 -392.92082 0 537100 -392.92082 -392.92082 5.9277216e-07 6.3601176e-06 -2.4948284e-06 -2.0869728e-06 -392.92082 0 537200 -392.92082 -392.92082 2.9061376e-08 3.6049106e-07 2.7307527e-07 -5.4638221e-07 -392.92082 0 537236 -392.92082 -392.92082 2.1323556e-08 2.4063268e-08 4.6296724e-08 -6.3893233e-09 -392.92082 0 Loop time of 0.472617 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.916809051 -392.920824317 -392.920824317 Force two-norm initial, final = 0.707764 6.51734e-11 Force max component initial, final = 0.681887 5.57217e-11 Final line search alpha, max atom move = 1 5.57217e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37523 | 0.37523 | 0.37523 | 0.0 | 79.39 Neigh | 0.033957 | 0.033957 | 0.033957 | 0.0 | 7.18 Comm | 0.016347 | 0.016347 | 0.016347 | 0.0 | 3.46 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.14 Other | | 0.04631 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 105 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537236 -392.97844 -392.97844 -147.75488 39.743874 1.9125935 -484.92111 -392.97844 0 537300 -392.98127 -392.98127 17.723099 12.73063 23.139434 17.299232 -392.98127 0 537400 -392.98136 -392.98136 -0.04456356 -0.17096449 -0.13398815 0.17126196 -392.98136 0 537500 -392.98136 -392.98136 -0.13268289 -0.3862876 -0.10128932 0.089528256 -392.98136 0 537600 -392.98136 -392.98136 0.0021606722 -0.25938049 -0.14979232 0.41565483 -392.98136 0 537700 -392.98136 -392.98136 -0.067379202 -0.22058541 -0.097374237 0.11582204 -392.98136 0 537774 -392.98136 -392.98136 0.0018933295 0.0011122586 0.0023855094 0.0021822204 -392.98136 0 Loop time of 0.36709 on 1 procs for 538 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 = -392.978444493 -392.981362211 -392.981362211 Force two-norm initial, final = 0.606798 4.1362e-06 Force max component initial, final = 0.583633 2.87045e-06 Final line search alpha, max atom move = 1 2.87045e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28761 | 0.28761 | 0.28761 | 0.0 | 78.35 Neigh | 0.031137 | 0.031137 | 0.031137 | 0.0 | 8.48 Comm | 0.012705 | 0.012705 | 0.012705 | 0.0 | 3.46 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.13 Other | | 0.03508 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537774 -393.02612 -393.02612 -106.33538 14.657914 25.078864 -358.74291 -393.02612 0 537800 -393.02762 -393.02762 20.694016 22.082169 81.821769 -41.82189 -393.02762 0 537900 -393.02774 -393.02774 0.81555008 0.19440696 0.89786823 1.354375 -393.02774 0 538000 -393.02774 -393.02774 -0.68268741 -0.73712305 -0.4535051 -0.85743409 -393.02774 0 538100 -393.02774 -393.02774 -0.12771975 -0.072340013 -0.21713125 -0.093687974 -393.02774 0 538200 -393.02774 -393.02774 -0.037311707 -0.02245274 0.10525189 -0.19473427 -393.02774 0 538300 -393.02774 -393.02774 -0.0003659702 -0.0036851292 -0.00069820869 0.0032854273 -393.02774 0 538348 -393.02774 -393.02774 -1.5511255e-05 -0.00019902566 0.00022107103 -6.857914e-05 -393.02774 0 Loop time of 0.395548 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026124825 -393.027743093 -393.027743093 Force two-norm initial, final = 0.449746 4.18227e-07 Force max component initial, final = 0.431673 2.65965e-07 Final line search alpha, max atom move = 1 2.65965e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31648 | 0.31648 | 0.31648 | 0.0 | 80.01 Neigh | 0.025901 | 0.025901 | 0.025901 | 0.0 | 6.55 Comm | 0.013444 | 0.013444 | 0.013444 | 0.0 | 3.40 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.13 Other | | 0.03909 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538348 -393.05482 -393.05482 -72.853358 -48.39521 36.706484 -206.87135 -393.05482 0 538400 -393.05539 -393.05539 -0.49158136 -0.37150159 0.18806065 -1.2913031 -393.05539 0 538500 -393.05541 -393.05541 -0.40246711 -0.35636683 -0.31123656 -0.53979794 -393.05541 0 538600 -393.05541 -393.05541 0.13688327 0.047023612 0.075232103 0.28839409 -393.05541 0 538700 -393.05541 -393.05541 0.00167926 0.001082796 0.00086036687 0.0030946173 -393.05541 0 538710 -393.05541 -393.05541 -1.6570049e-06 -3.2507067e-05 2.8557006e-05 -1.0209536e-06 -393.05541 0 Loop time of 0.244966 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 = -393.054820218 -393.05540718 -393.05540718 Force two-norm initial, final = 0.270107 4.78289e-07 Force max component initial, final = 0.24889 1.29263e-07 Final line search alpha, max atom move = 0.5 6.46314e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19504 | 0.19504 | 0.19504 | 0.0 | 79.62 Neigh | 0.017036 | 0.017036 | 0.017036 | 0.0 | 6.95 Comm | 0.0083447 | 0.0083447 | 0.0083447 | 0.0 | 3.41 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.13 Other | | 0.02416 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538710 -393.06255 -393.06255 -23.420152 -93.364177 56.009209 -32.905489 -393.06255 0 538800 -393.06261 -393.06261 0.099660225 0.038825518 0.68689444 -0.42673929 -393.06261 0 538900 -393.06261 -393.06261 -0.41107226 0.10250858 -1.0961814 -0.23954391 -393.06261 0 539000 -393.06261 -393.06261 0.23864232 0.3888181 0.12601254 0.20109632 -393.06261 0 539100 -393.06261 -393.06261 0.017071945 0.017218148 0.0016604187 0.032337269 -393.06261 0 539200 -393.06261 -393.06261 0.0025066747 -0.049269465 0.019914259 0.036875229 -393.06261 0 539247 -393.06261 -393.06261 -0.02729162 -0.045219727 -0.01704233 -0.019612802 -393.06261 0 Loop time of 0.328237 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.062547683 -393.062612381 -393.062612381 Force two-norm initial, final = 0.138952 6.32437e-05 Force max component initial, final = 0.112317 5.44039e-05 Final line search alpha, max atom move = 1 5.44039e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28155 | 0.28155 | 0.28155 | 0.0 | 85.78 Neigh | 0.0025127 | 0.0025127 | 0.0025127 | 0.0 | 0.77 Comm | 0.010244 | 0.010244 | 0.010244 | 0.0 | 3.12 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.14 Other | | 0.03339 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539247 -393.05019 -393.05019 20.964194 -136.44042 74.435572 124.89743 -393.05019 0 539300 -393.05038 -393.05038 2.1660355 3.8854937 0.76053528 1.8520775 -393.05038 0 539400 -393.05039 -393.05039 -0.070088036 -0.86617145 -0.56034437 1.2162517 -393.05039 0 539500 -393.05039 -393.05039 0.36085786 0.63720269 1.3539184 -0.90854752 -393.05039 0 539600 -393.05039 -393.05039 0.29426371 1.6781354 0.17160937 -0.96695362 -393.05039 0 539700 -393.05039 -393.05039 -0.026068824 0.0051748152 -0.043927243 -0.039454044 -393.05039 0 539800 -393.05039 -393.05039 -0.0009610778 -0.0039341106 0.0029493863 -0.0018985091 -393.05039 0 539900 -393.05039 -393.05039 -0.00017373622 4.001375e-05 -0.00037586484 -0.00018535758 -393.05039 0 540000 -393.05039 -393.05039 2.0073228e-07 4.8398647e-06 -6.7316427e-06 2.4939748e-06 -393.05039 0 540057 -393.05039 -393.05039 2.4388779e-09 -1.834699e-09 1.9895272e-09 7.1618056e-09 -393.05039 0 Loop time of 0.529381 on 1 procs for 810 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 = -393.050194489 -393.05038663 -393.05038663 Force two-norm initial, final = 0.242934 1.27153e-11 Force max component initial, final = 0.164133 8.6146e-12 Final line search alpha, max atom move = 1 8.6146e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44851 | 0.44851 | 0.44851 | 0.0 | 84.72 Neigh | 0.0082304 | 0.0082304 | 0.0082304 | 0.0 | 1.55 Comm | 0.016755 | 0.016755 | 0.016755 | 0.0 | 3.16 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.14 Other | | 0.05501 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13185 ave 13185 max 13185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13185 Ave neighs/atom = 113.664 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540057 -393.02117 -393.02117 51.490364 -176.59755 88.062776 243.00586 -393.02117 0 540100 -393.02185 -393.02185 2.0314158 5.3377617 2.5757302 -1.8192446 -393.02185 0 540200 -393.02187 -393.02187 0.55341853 0.13961007 -0.76472205 2.2853676 -393.02187 0 540300 -393.02187 -393.02187 -0.3368427 -0.31964884 -1.2764665 0.58558724 -393.02187 0 540400 -393.02187 -393.02187 -0.23351597 0.0070884861 -0.23946157 -0.46817482 -393.02187 0 540500 -393.02187 -393.02187 -0.00024241863 -0.00273266 -0.00030233058 0.0023077347 -393.02187 0 540600 -393.02187 -393.02187 -3.1801714e-05 -2.829636e-05 -2.9390224e-05 -3.7718557e-05 -393.02187 0 540700 -393.02187 -393.02187 2.5854035e-08 1.37921e-07 1.0748429e-07 -1.6784319e-07 -393.02187 0 540800 -393.02187 -393.02187 6.821816e-09 5.3084717e-09 8.1107768e-09 7.0461994e-09 -393.02187 0 540805 -393.02187 -393.02187 -9.2382297e-10 -5.0722442e-09 1.2637836e-09 1.0369917e-09 -393.02187 0 Loop time of 0.487497 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.021167729 -393.021873426 -393.021873426 Force two-norm initial, final = 0.38494 1.40666e-11 Force max component initial, final = 0.292334 6.10406e-12 Final line search alpha, max atom move = 1 6.10406e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40531 | 0.40531 | 0.40531 | 0.0 | 83.14 Neigh | 0.016022 | 0.016022 | 0.016022 | 0.0 | 3.29 Comm | 0.015926 | 0.015926 | 0.015926 | 0.0 | 3.27 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.14 Other | | 0.04943 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13182 ave 13182 max 13182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13182 Ave neighs/atom = 113.638 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540805 -392.98094 -392.98094 91.732894 -163.19649 105.74937 332.6458 -392.98094 0 540900 -392.98227 -392.98227 12.0014 9.9021324 15.127621 10.974448 -392.98227 0 541000 -392.98228 -392.98228 0.046920225 0.027770447 0.079521737 0.033468492 -392.98228 0 541100 -392.98228 -392.98228 -0.04685049 -0.10807827 0.014712935 -0.047186138 -392.98228 0 541163 -392.98228 -392.98228 -0.0049454841 -0.005862552 -0.0039361277 -0.0050377727 -392.98228 0 Loop time of 0.252299 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 = energy tolerance Energy initial, next-to-last, final = -392.980941952 -392.982280925 -392.982280925 Force two-norm initial, final = 0.477128 1.24325e-05 Force max component initial, final = 0.400198 7.05603e-06 Final line search alpha, max atom move = 1 7.05603e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20008 | 0.20008 | 0.20008 | 0.0 | 79.30 Neigh | 0.018411 | 0.018411 | 0.018411 | 0.0 | 7.30 Comm | 0.0086682 | 0.0086682 | 0.0086682 | 0.0 | 3.44 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.14 Other | | 0.02475 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541163 -392.93603 -392.93603 124.33837 -131.8115 119.18203 385.64457 -392.93603 0 541200 -392.93772 -392.93772 -9.265612 44.131594 -14.988262 -56.940168 -392.93772 0 541300 -392.93781 -392.93781 -0.23588259 -0.13693618 -1.3609714 0.79025978 -392.93781 0 541400 -392.93782 -392.93782 0.21681288 0.03874196 0.34486272 0.26683397 -392.93782 0 541500 -392.93782 -392.93782 0.002624337 0.0026159893 0.0032515023 0.0020055194 -392.93782 0 541600 -392.93782 -392.93782 1.330297e-06 4.8891977e-07 2.0793545e-06 1.4226168e-06 -392.93782 0 541659 -392.93782 -392.93782 -1.4499207e-07 -1.7891201e-07 -1.1725061e-07 -1.3881358e-07 -392.93782 0 Loop time of 0.316639 on 1 procs for 496 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.936025097 -392.93781554 -392.93781554 Force two-norm initial, final = 0.527567 3.20501e-10 Force max component initial, final = 0.464021 2.15366e-10 Final line search alpha, max atom move = 1 2.15366e-10 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26234 | 0.26234 | 0.26234 | 0.0 | 82.85 Neigh | 0.011993 | 0.011993 | 0.011993 | 0.0 | 3.79 Comm | 0.010414 | 0.010414 | 0.010414 | 0.0 | 3.29 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.13 Other | | 0.03138 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541659 -392.89129 -392.89129 129.37351 -125.8427 121.56126 392.40196 -392.89129 0 541700 -392.89304 -392.89304 6.8270413 3.944739 18.160959 -1.6245739 -392.89304 0 541800 -392.89312 -392.89312 -1.6166588 -4.3976912 -4.1161937 3.6639084 -392.89312 0 541900 -392.89312 -392.89312 -0.26198414 -0.45224333 -0.14997264 -0.18373644 -392.89312 0 542000 -392.89312 -392.89312 -0.1537161 -0.29862806 -0.0037682798 -0.15875196 -392.89312 0 542100 -392.89312 -392.89312 -0.029100557 0.0067843176 -0.15232037 0.058234381 -392.89312 0 542125 -392.89312 -392.89312 0.004620395 0.010605802 0.00065448712 0.0026008959 -392.89312 0 Loop time of 0.303515 on 1 procs for 466 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.891292989 -392.893124048 -392.893124048 Force two-norm initial, final = 0.533687 2.86228e-05 Force max component initial, final = 0.472239 1.27691e-05 Final line search alpha, max atom move = 1 1.27691e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24882 | 0.24882 | 0.24882 | 0.0 | 81.98 Neigh | 0.014163 | 0.014163 | 0.014163 | 0.0 | 4.67 Comm | 0.010124 | 0.010124 | 0.010124 | 0.0 | 3.34 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.13 Other | | 0.02991 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542125 -392.85008 -392.85008 131.72398 -85.673738 113.51519 367.3305 -392.85008 0 542200 -392.85166 -392.85166 2.2364179 -0.99415802 7.1491451 0.55426664 -392.85166 0 542300 -392.85168 -392.85168 -0.24172218 -0.43896575 -0.012869431 -0.27333135 -392.85168 0 542400 -392.85168 -392.85168 -0.30950188 -0.31980202 -0.51198834 -0.09671526 -392.85168 0 542500 -392.85168 -392.85168 -0.24887313 -1.1584711 0.17014221 0.2417095 -392.85168 0 542600 -392.85168 -392.85168 0.006592798 0.031056619 0.029193947 -0.040472172 -392.85168 0 542700 -392.85168 -392.85168 0.00030486258 0.0015425812 0.0037319113 -0.0043599048 -392.85168 0 542710 -392.85168 -392.85168 9.7936906e-05 -0.00023230166 -0.00038068195 0.00090679433 -392.85168 0 Loop time of 0.406753 on 1 procs for 585 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.850080911 -392.851678216 -392.851678216 Force two-norm initial, final = 0.490055 2.98904e-06 Force max component initial, final = 0.442156 1.09142e-06 Final line search alpha, max atom move = 1 1.09142e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33427 | 0.33427 | 0.33427 | 0.0 | 82.18 Neigh | 0.016166 | 0.016166 | 0.016166 | 0.0 | 3.97 Comm | 0.01339 | 0.01339 | 0.01339 | 0.0 | 3.29 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.13 Other | | 0.04228 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 47 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542710 -392.81526 -392.81526 116.30661 -48.784422 91.681622 306.02264 -392.81526 0 542800 -392.81639 -392.81639 -15.135046 -31.318127 15.641591 -29.7286 -392.81639 0 542900 -392.8164 -392.8164 -0.97223811 0.40248944 -0.20325623 -3.1159475 -392.8164 0 543000 -392.8164 -392.8164 -0.13341519 -0.17335158 -0.14127488 -0.085619114 -392.8164 0 543100 -392.8164 -392.8164 0.13844482 0.21436913 0.13881138 0.062153935 -392.8164 0 543152 -392.8164 -392.8164 0.00040948979 -0.0024841092 0.0013440703 0.0023685083 -392.8164 0 Loop time of 0.291257 on 1 procs for 442 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.815257127 -392.816399538 -392.816399538 Force two-norm initial, final = 0.403113 4.97637e-06 Force max component initial, final = 0.368435 2.99156e-06 Final line search alpha, max atom move = 1 2.99156e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24096 | 0.24096 | 0.24096 | 0.0 | 82.73 Neigh | 0.010431 | 0.010431 | 0.010431 | 0.0 | 3.58 Comm | 0.0096216 | 0.0096216 | 0.0096216 | 0.0 | 3.30 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.13 Other | | 0.02977 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543152 -392.78853 -392.78853 87.911764 -26.882719 60.470739 230.14727 -392.78853 0 543200 -392.78916 -392.78916 -6.2379276 -11.761028 15.005976 -21.95873 -392.78916 0 543300 -392.78919 -392.78919 -1.4876196 -4.6533563 -1.5402998 1.7307973 -392.78919 0 543400 -392.78919 -392.78919 -0.31871898 0.41298542 -0.31278918 -1.0563532 -392.78919 0 543500 -392.78919 -392.78919 -0.044238082 0.035168258 -0.10020842 -0.06767408 -392.78919 0 543600 -392.78919 -392.78919 -0.0012378635 -0.001391534 -0.0052457996 0.0029237431 -392.78919 0 543700 -392.78919 -392.78919 -9.7447437e-06 -1.8527334e-05 -2.5994087e-05 1.528719e-05 -392.78919 0 543800 -392.78919 -392.78919 -1.109081e-07 -1.7287441e-07 -1.1418531e-07 -4.5664585e-08 -392.78919 0 543846 -392.78919 -392.78919 -1.8997678e-09 -1.9742751e-09 -3.3788409e-10 -3.3871443e-09 -392.78919 0 Loop time of 0.471529 on 1 procs for 694 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 = -392.788529479 -392.789194868 -392.789194868 Force two-norm initial, final = 0.299291 1.02939e-11 Force max component initial, final = 0.277136 4.07858e-12 Final line search alpha, max atom move = 1 4.07858e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38433 | 0.38433 | 0.38433 | 0.0 | 81.51 Neigh | 0.022948 | 0.022948 | 0.022948 | 0.0 | 4.87 Comm | 0.01578 | 0.01578 | 0.01578 | 0.0 | 3.35 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.14 Other | | 0.04768 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543846 -392.77089 -392.77089 59.639279 -11.244448 37.344223 152.81806 -392.77089 0 543900 -392.77118 -392.77118 6.7697436 -7.3188201 9.5563222 18.071729 -392.77118 0 544000 -392.77118 -392.77118 0.067730965 -0.50875693 0.54305172 0.1688981 -392.77118 0 544100 -392.77118 -392.77118 0.040480969 -0.1610254 0.12390164 0.15856667 -392.77118 0 544200 -392.77118 -392.77118 -0.2085583 -0.20917867 -0.2396454 -0.17685084 -392.77118 0 544300 -392.77118 -392.77118 0.088896639 0.081247732 0.11312969 0.072312491 -392.77118 0 544400 -392.77118 -392.77118 0.01095587 0.0037008202 0.022472712 0.0066940793 -392.77118 0 544500 -392.77118 -392.77118 0.0008228546 0.00058447627 0.0021171544 -0.0002330669 -392.77118 0 544600 -392.77118 -392.77118 7.010196e-05 9.212148e-05 9.5495424e-05 2.2688975e-05 -392.77118 0 544700 -392.77118 -392.77118 -6.0787171e-09 -4.1629696e-09 -3.0080454e-08 1.6007272e-08 -392.77118 0 544761 -392.77118 -392.77118 7.1476934e-10 6.3187122e-10 1.71684e-09 -2.0440323e-10 -392.77118 0 Loop time of 0.603571 on 1 procs for 915 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.770885644 -392.77118294 -392.77118294 Force two-norm initial, final = 0.197182 1.09913e-11 Force max component initial, final = 0.184045 2.16246e-12 Final line search alpha, max atom move = 1 2.16246e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5078 | 0.5078 | 0.5078 | 0.0 | 84.13 Neigh | 0.011504 | 0.011504 | 0.011504 | 0.0 | 1.91 Comm | 0.019456 | 0.019456 | 0.019456 | 0.0 | 3.22 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.15 Other | | 0.06374 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544761 -392.76234 -392.76234 25.885966 -10.23635 16.659559 71.234689 -392.76234 0 544800 -392.7624 -392.7624 0.73345973 6.2226154 7.968283 -11.990519 -392.7624 0 544900 -392.7624 -392.7624 -0.75042153 -0.29627706 -2.1322614 0.1772739 -392.7624 0 545000 -392.7624 -392.7624 -0.10927344 -0.069016486 -0.1037803 -0.15502352 -392.7624 0 545100 -392.7624 -392.7624 -0.13947109 0.072706123 -0.20687403 -0.28424537 -392.7624 0 545200 -392.7624 -392.7624 -0.0093122552 0.080315172 -0.01437044 -0.093881498 -392.7624 0 545261 -392.7624 -392.7624 0.0034481197 -0.027343633 0.033241531 0.004446461 -392.7624 0 Loop time of 0.306357 on 1 procs for 500 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 = -392.762335118 -392.762401587 -392.762401587 Force two-norm initial, final = 0.0922768 5.28438e-05 Force max component initial, final = 0.0857995 4.00398e-05 Final line search alpha, max atom move = 1 4.00398e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2595 | 0.2595 | 0.2595 | 0.0 | 84.71 Neigh | 0.0050094 | 0.0050094 | 0.0050094 | 0.0 | 1.64 Comm | 0.0098376 | 0.0098376 | 0.0098376 | 0.0 | 3.21 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.03 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.14 Other | | 0.03149 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545261 -392.76255 -392.76255 -2.507581 4.0051323 -3.8228591 -7.7050162 -392.76255 0 545300 -392.76255 -392.76255 -0.48478775 -1.1479593 -0.69359892 0.38719496 -392.76255 0 545400 -392.76255 -392.76255 0.10816748 0.25018105 0.068204738 0.0061166552 -392.76255 0 545500 -392.76255 -392.76255 0.25593679 0.22247249 0.18613303 0.35920485 -392.76255 0 545600 -392.76255 -392.76255 -0.006886607 0.010852768 -0.0079144181 -0.023598171 -392.76255 0 545700 -392.76255 -392.76255 0.00026163372 -0.00058755053 -0.00071535337 0.0020878051 -392.76255 0 545757 -392.76255 -392.76255 -0.00051286294 -0.00020890548 -0.00013712224 -0.0011925611 -392.76255 0 Loop time of 0.309304 on 1 procs for 496 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.762546345 -392.762553985 -392.762553985 Force two-norm initial, final = 0.0144727 1.4692e-06 Force max component initial, final = 0.00928081 1.43646e-06 Final line search alpha, max atom move = 1 1.43646e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26448 | 0.26448 | 0.26448 | 0.0 | 85.51 Neigh | 0.0020113 | 0.0020113 | 0.0020113 | 0.0 | 0.65 Comm | 0.0097098 | 0.0097098 | 0.0097098 | 0.0 | 3.14 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.14 Other | | 0.03259 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545757 -392.77167 -392.77167 -34.000657 10.635479 -24.297462 -88.339988 -392.77167 0 545800 -392.77179 -392.77179 -0.50872858 -0.97862883 1.9184461 -2.466003 -392.77179 0 545900 -392.77179 -392.77179 0.11879874 0.14494735 0.064492849 0.14695601 -392.77179 0 546000 -392.77179 -392.77179 0.019846938 0.045342413 -0.04338797 0.057586373 -392.77179 0 546100 -392.77179 -392.77179 0.0011317543 0.0036990559 -0.0038927242 0.0035889313 -392.77179 0 546129 -392.77179 -392.77179 5.9770568e-07 -0.0003457197 0.00026365921 8.3853612e-05 -392.77179 0 Loop time of 0.228034 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.771668208 -392.771791196 -392.771791196 Force two-norm initial, final = 0.116165 6.43656e-07 Force max component initial, final = 0.106406 4.16389e-07 Final line search alpha, max atom move = 1 4.16389e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18918 | 0.18918 | 0.18918 | 0.0 | 82.96 Neigh | 0.0083251 | 0.0083251 | 0.0083251 | 0.0 | 3.65 Comm | 0.0074754 | 0.0074754 | 0.0074754 | 0.0 | 3.28 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.14 Other | | 0.02267 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13173 ave 13173 max 13173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13173 Ave neighs/atom = 113.56 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546129 -392.79008 -392.79008 -66.067296 14.167503 -44.727917 -167.64147 -392.79008 0 546200 -392.79049 -392.79049 -2.3913816 -12.976083 10.367947 -4.566009 -392.79049 0 546300 -392.79049 -392.79049 0.15791939 -0.017428457 0.021548472 0.46963817 -392.79049 0 546399 -392.79049 -392.79049 -0.0019437215 -0.00023863766 0.00200876 -0.0076012867 -392.79049 0 Loop time of 0.197673 on 1 procs for 270 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 = -392.790084217 -392.790492044 -392.790492044 Force two-norm initial, final = 0.218309 2.29393e-05 Force max component initial, final = 0.201913 9.15543e-06 Final line search alpha, max atom move = 1 9.15543e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15815 | 0.15815 | 0.15815 | 0.0 | 80.01 Neigh | 0.012276 | 0.012276 | 0.012276 | 0.0 | 6.21 Comm | 0.0067654 | 0.0067654 | 0.0067654 | 0.0 | 3.42 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.15 Other | | 0.02014 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546399 -392.81746 -392.81746 -93.733453 30.760295 -72.15357 -239.80708 -392.81746 0 546400 -392.81749 -392.81749 61.969283 116.45531 63.310922 6.1416208 -392.81749 0 546500 -392.81827 -392.81827 -0.60087335 0.9503991 1.0814397 -3.8344588 -392.81827 0 546600 -392.81827 -392.81827 0.69851712 0.14833003 1.1415557 0.80566567 -392.81827 0 546700 -392.81827 -392.81827 0.017644389 0.016607418 0.02859532 0.0077304297 -392.81827 0 546800 -392.81827 -392.81827 -0.017847171 -0.19396637 0.1469509 -0.0065260426 -392.81827 0 546857 -392.81827 -392.81827 0.0014181237 0.042210671 -0.024254985 -0.013701315 -392.81827 0 Loop time of 0.312525 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.817457075 -392.81827482 -392.81827482 Force two-norm initial, final = 0.315648 6.15541e-05 Force max component initial, final = 0.288798 5.08222e-05 Final line search alpha, max atom move = 1 5.08222e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25075 | 0.25075 | 0.25075 | 0.0 | 80.23 Neigh | 0.019297 | 0.019297 | 0.019297 | 0.0 | 6.17 Comm | 0.010829 | 0.010829 | 0.010829 | 0.0 | 3.46 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.13 Other | | 0.03117 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13196 ave 13196 max 13196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13196 Ave neighs/atom = 113.759 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546857 -392.85241 -392.85241 -112.8589 54.84186 -98.243076 -295.17549 -392.85241 0 546900 -392.85359 -392.85359 0.43812777 -3.0635126 16.476362 -12.098466 -392.85359 0 547000 -392.85365 -392.85365 -1.2452858 -1.8397063 -1.5602077 -0.33594343 -392.85365 0 547100 -392.85365 -392.85365 0.13885658 0.23513625 0.5844367 -0.4030032 -392.85365 0 547200 -392.85365 -392.85365 -0.0039778626 -0.010486093 -0.010756783 0.0093092885 -392.85365 0 547300 -392.85365 -392.85365 0.00017645652 0.00047224237 -0.00017071444 0.00022784164 -392.85365 0 547400 -392.85365 -392.85365 2.5173273e-07 3.2886556e-07 2.3028869e-07 1.9604394e-07 -392.85365 0 547416 -392.85365 -392.85365 1.200614e-06 -2.313878e-06 4.3106024e-06 1.6051174e-06 -392.85365 0 Loop time of 0.357371 on 1 procs for 559 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 = -392.852410027 -392.853654233 -392.853654233 Force two-norm initial, final = 0.394636 6.21736e-09 Force max component initial, final = 0.355419 5.18967e-09 Final line search alpha, max atom move = 1 5.18967e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28771 | 0.28771 | 0.28771 | 0.0 | 80.51 Neigh | 0.02149 | 0.02149 | 0.02149 | 0.0 | 6.01 Comm | 0.012138 | 0.012138 | 0.012138 | 0.0 | 3.40 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.04 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.14 Other | | 0.03539 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547416 -392.8927 -392.8927 -111.3912 98.109452 -110.80427 -321.47878 -392.8927 0 547500 -392.8942 -392.8942 15.385825 16.312637 11.382056 18.462783 -392.8942 0 547600 -392.89421 -392.89421 0.1200745 0.081753288 0.18791836 0.09055186 -392.89421 0 547700 -392.89421 -392.89421 0.044229566 0.15211701 0.040494033 -0.059922347 -392.89421 0 547800 -392.89421 -392.89421 0.0073268684 -0.00011273327 0.010806587 0.011286752 -392.89421 0 547900 -392.89421 -392.89421 6.1669283e-05 -1.5816476e-05 0.00013431776 6.6506567e-05 -392.89421 0 548000 -392.89421 -392.89421 0.00015172115 0.00017198879 0.00014268716 0.0001404875 -392.89421 0 548014 -392.89421 -392.89421 8.7645798e-07 -2.2779521e-06 5.3126973e-07 4.3760563e-06 -392.89421 0 Loop time of 0.394437 on 1 procs for 598 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.892697788 -392.894210473 -392.894210473 Force two-norm initial, final = 0.441498 2.92344e-08 Force max component initial, final = 0.387015 7.18583e-09 Final line search alpha, max atom move = 1 7.18583e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32106 | 0.32106 | 0.32106 | 0.0 | 81.40 Neigh | 0.018942 | 0.018942 | 0.018942 | 0.0 | 4.80 Comm | 0.013381 | 0.013381 | 0.013381 | 0.0 | 3.39 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.13 Other | | 0.04043 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548014 -392.93509 -392.93509 -108.50253 122.92773 -113.14218 -335.29315 -392.93509 0 548100 -392.93672 -392.93672 -3.7044496 -3.8141379 0.67757447 -7.9767853 -392.93672 0 548200 -392.93674 -392.93674 0.22029998 0.19322891 0.22240856 0.24526247 -392.93674 0 548300 -392.93674 -392.93674 0.088067042 0.045322752 0.17154114 0.047337229 -392.93674 0 548400 -392.93674 -392.93674 0.0051606673 0.0062348334 0.0065236167 0.0027235518 -392.93674 0 548451 -392.93674 -392.93674 0.0003084058 0.0053031673 0.0025097671 -0.0068877171 -392.93674 0 Loop time of 0.300627 on 1 procs for 437 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.935087242 -392.936743316 -392.936743316 Force two-norm initial, final = 0.466527 1.0954e-05 Force max component initial, final = 0.403567 8.29122e-06 Final line search alpha, max atom move = 1 8.29122e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23503 | 0.23503 | 0.23503 | 0.0 | 78.18 Neigh | 0.024571 | 0.024571 | 0.024571 | 0.0 | 8.17 Comm | 0.010813 | 0.010813 | 0.010813 | 0.0 | 3.60 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.13 Other | | 0.02976 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548451 -392.97653 -392.97653 -103.81289 128.46056 -107.31296 -332.58627 -392.97653 0 548500 -392.97802 -392.97802 -12.222731 -0.15140087 -12.339044 -24.177749 -392.97802 0 548600 -392.97811 -392.97811 -7.889004 -7.5027755 -11.805552 -4.3586841 -392.97811 0 548700 -392.97811 -392.97811 0.97460685 0.96931441 0.55042109 1.4040851 -392.97811 0 548800 -392.97811 -392.97811 0.017688291 0.023761704 0.024357144 0.0049460252 -392.97811 0 548900 -392.97811 -392.97811 -0.00095630245 -0.012913966 0.0089335123 0.0011115462 -392.97811 0 548986 -392.97811 -392.97811 -0.0037189626 -0.0028636715 -0.0045357854 -0.0037574308 -392.97811 0 Loop time of 0.354034 on 1 procs for 535 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.976525115 -392.978107256 -392.978107256 Force two-norm initial, final = 0.462688 8.66611e-06 Force max component initial, final = 0.400231 5.45795e-06 Final line search alpha, max atom move = 1 5.45795e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27429 | 0.27429 | 0.27429 | 0.0 | 77.47 Neigh | 0.032519 | 0.032519 | 0.032519 | 0.0 | 9.19 Comm | 0.0126 | 0.0126 | 0.0126 | 0.0 | 3.56 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.13 Other | | 0.03409 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548986 -393.01226 -393.01226 -69.05556 162.82077 -93.241073 -276.74638 -393.01226 0 549000 -393.01313 -393.01313 29.994118 41.924508 19.299594 28.758252 -393.01313 0 549100 -393.01334 -393.01334 -0.073529452 -0.59576813 -0.62877369 1.0039535 -393.01334 0 549200 -393.01334 -393.01334 0.16404195 1.4574232 0.33319412 -1.2984915 -393.01334 0 549300 -393.01334 -393.01334 -0.17048363 -0.14290492 -0.10328634 -0.26525963 -393.01334 0 549400 -393.01334 -393.01334 -0.00023451974 -0.0018206247 0.0031756686 -0.0020586032 -393.01334 0 549500 -393.01334 -393.01334 -3.1364421e-05 -0.00015166316 -0.00047216041 0.00052973031 -393.01334 0 549600 -393.01334 -393.01334 -8.138015e-07 -2.5935502e-05 5.2327092e-05 -2.8832994e-05 -393.01334 0 549686 -393.01334 -393.01334 -2.2338665e-07 -1.2750992e-07 -4.0583477e-07 -1.3681527e-07 -393.01334 0 Loop time of 0.442972 on 1 procs for 700 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.012262325 -393.013341258 -393.013341258 Force two-norm initial, final = 0.41307 8.29755e-10 Force max component initial, final = 0.332973 4.88292e-10 Final line search alpha, max atom move = 1 4.88292e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35932 | 0.35932 | 0.35932 | 0.0 | 81.12 Neigh | 0.023438 | 0.023438 | 0.023438 | 0.0 | 5.29 Comm | 0.015103 | 0.015103 | 0.015103 | 0.0 | 3.41 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.14 Other | | 0.04436 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549686 -393.03606 -393.03606 -31.443327 163.46661 -78.910421 -178.88617 -393.03606 0 549700 -393.03644 -393.03644 30.649475 56.10146 59.599617 -23.752653 -393.03644 0 549800 -393.03651 -393.03651 -0.58432135 -0.68803232 -0.38934013 -0.67559159 -393.03651 0 549900 -393.03652 -393.03652 0.039608234 0.45303862 -1.357857 1.0236431 -393.03652 0 550000 -393.03652 -393.03652 -0.27513175 -0.98684413 -0.2278026 0.38925148 -393.03652 0 550100 -393.03652 -393.03652 0.00012431777 0.0088037693 0.0074280923 -0.015858908 -393.03652 0 550200 -393.03652 -393.03652 -0.00095638076 -0.0021113227 -0.00042539481 -0.00033242483 -393.03652 0 550300 -393.03652 -393.03652 -0.00026482848 -0.00031533864 -0.00027936421 -0.00019978259 -393.03652 0 550400 -393.03652 -393.03652 -4.555909e-06 6.9587034e-05 2.2693387e-05 -0.00010594815 -393.03652 0 550500 -393.03652 -393.03652 6.0339456e-09 -3.5053576e-08 6.8634206e-08 -1.5478793e-08 -393.03652 0 550567 -393.03652 -393.03652 -1.7296737e-09 1.0731518e-09 -2.8606211e-09 -3.4015517e-09 -393.03652 0 Loop time of 0.524041 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.036056618 -393.036516213 -393.036516213 Force two-norm initial, final = 0.31232 7.14184e-12 Force max component initial, final = 0.215204 4.09268e-12 Final line search alpha, max atom move = 1 4.09268e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43674 | 0.43674 | 0.43674 | 0.0 | 83.34 Neigh | 0.015457 | 0.015457 | 0.015457 | 0.0 | 2.95 Comm | 0.017441 | 0.017441 | 0.017441 | 0.0 | 3.33 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.13 Other | | 0.05356 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550567 -393.04315 -393.04315 -0.035240182 120.20237 -67.550878 -52.757213 -393.04315 0 550600 -393.04322 -393.04322 0.79833299 0.68144411 1.9459409 -0.23238603 -393.04322 0 550700 -393.04322 -393.04322 1.2872798 1.522892 2.429498 -0.090550496 -393.04322 0 550800 -393.04322 -393.04322 -0.26873831 0.07304344 -0.60812646 -0.27113191 -393.04322 0 550900 -393.04322 -393.04322 -0.20359847 -0.36371334 -0.23918439 -0.0078976904 -393.04322 0 551000 -393.04322 -393.04322 0.10345225 -0.17773834 -0.60461265 1.0927077 -393.04322 0 551100 -393.04322 -393.04322 -0.054432557 -0.040074029 -0.071795233 -0.051428409 -393.04322 0 551117 -393.04322 -393.04322 0.015849359 0.015798292 0.015301123 0.016448661 -393.04322 0 Loop time of 0.361579 on 1 procs for 550 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.0431544 -393.043221348 -393.043221348 Force two-norm initial, final = 0.178696 3.97717e-05 Force max component initial, final = 0.144597 1.97881e-05 Final line search alpha, max atom move = 1 1.97881e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30603 | 0.30603 | 0.30603 | 0.0 | 84.64 Neigh | 0.0035939 | 0.0035939 | 0.0035939 | 0.0 | 0.99 Comm | 0.011858 | 0.011858 | 0.011858 | 0.0 | 3.28 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.10 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.14 Other | | 0.03922 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551117 -393.03062 -393.03062 44.299289 81.164984 -50.052776 101.78566 -393.03062 0 551200 -393.03081 -393.03081 -3.5434242 -3.6789382 -1.933972 -5.0173623 -393.03081 0 551300 -393.03082 -393.03082 -1.1414984 -1.2324149 -1.7343555 -0.45772474 -393.03082 0 551400 -393.03082 -393.03082 -1.0079552 -0.85808056 -1.1739133 -0.99187169 -393.03082 0 551500 -393.03082 -393.03082 -0.40073942 -0.74078583 0.044260742 -0.50569319 -393.03082 0 551600 -393.03082 -393.03082 -0.24616701 0.34612486 -0.79853171 -0.28609417 -393.03082 0 551700 -393.03082 -393.03082 -0.19836441 -0.45646859 0.090180088 -0.22880473 -393.03082 0 551800 -393.03082 -393.03082 -0.13485182 0.0049372106 -0.19874597 -0.21074669 -393.03082 0 551900 -393.03082 -393.03082 -0.0012186612 -0.00048096726 -0.0030851058 -8.9910394e-05 -393.03082 0 551947 -393.03082 -393.03082 1.5667828e-06 1.5465016e-06 1.3857888e-06 1.7680581e-06 -393.03082 0 Loop time of 0.503372 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.030617412 -393.030817618 -393.030817618 Force two-norm initial, final = 0.173696 3.94542e-09 Force max component initial, final = 0.122442 2.12683e-09 Final line search alpha, max atom move = 1 2.12683e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42406 | 0.42406 | 0.42406 | 0.0 | 84.24 Neigh | 0.0088449 | 0.0088449 | 0.0088449 | 0.0 | 1.76 Comm | 0.016545 | 0.016545 | 0.016545 | 0.0 | 3.29 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.14 Other | | 0.05309 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551947 -392.99806 -392.99806 85.642815 27.113667 -34.950879 264.76566 -392.99806 0 552000 -392.99901 -392.99901 28.665791 44.279282 13.351151 28.36694 -392.99901 0 552100 -392.99905 -392.99905 1.2311259 3.3077206 0.13543387 0.25022322 -392.99905 0 552200 -392.99905 -392.99905 0.59037838 0.24415003 1.1655602 0.36142493 -392.99905 0 552300 -392.99905 -392.99905 0.89867851 1.3048791 -2.3800216 3.771178 -392.99905 0 552400 -392.99905 -392.99905 0.22106551 0.1289599 0.30482225 0.2294144 -392.99905 0 552500 -392.99905 -392.99905 7.051876e-05 0.00020118118 7.0036172e-05 -5.9661073e-05 -392.99905 0 552545 -392.99905 -392.99905 -4.1078192e-05 0.00012441023 -0.00023728834 -1.0356464e-05 -392.99905 0 Loop time of 0.396442 on 1 procs for 598 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 = -392.998060316 -392.999051157 -392.999051157 Force two-norm initial, final = 0.337882 9.43112e-07 Force max component initial, final = 0.318519 2.85514e-07 Final line search alpha, max atom move = 1 2.85514e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32059 | 0.32059 | 0.32059 | 0.0 | 80.87 Neigh | 0.020772 | 0.020772 | 0.020772 | 0.0 | 5.24 Comm | 0.013676 | 0.013676 | 0.013676 | 0.0 | 3.45 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.13 Other | | 0.04077 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552545 -392.948 -392.948 121.55188 -32.097606 -20.106027 416.85928 -392.948 0 552600 -392.95016 -392.95016 -15.795872 -4.1743009 -37.364009 -5.8493042 -392.95016 0 552700 -392.95021 -392.95021 -0.5422246 0.066372447 -4.0119469 2.3189006 -392.95021 0 552800 -392.95022 -392.95022 -0.043659869 0.096143756 -0.11884149 -0.10828188 -392.95022 0 552900 -392.95022 -392.95022 0.15706801 0.15367279 0.14374263 0.1737886 -392.95022 0 553000 -392.95022 -392.95022 -0.048920762 0.0093481202 -0.046059051 -0.11005135 -392.95022 0 553100 -392.95022 -392.95022 -0.025731827 -0.090889473 -0.078297821 0.091991812 -392.95022 0 553200 -392.95022 -392.95022 0.037341998 0.07085194 0.010417452 0.030756602 -392.95022 0 553276 -392.95022 -392.95022 0.017428841 0.020069689 0.015732309 0.016484524 -392.95022 0 Loop time of 0.471887 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.948002216 -392.950215794 -392.950215794 Force two-norm initial, final = 0.524819 3.686e-05 Force max component initial, final = 0.501554 2.41559e-05 Final line search alpha, max atom move = 1 2.41559e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3841 | 0.3841 | 0.3841 | 0.0 | 81.40 Neigh | 0.021872 | 0.021872 | 0.021872 | 0.0 | 4.63 Comm | 0.016324 | 0.016324 | 0.016324 | 0.0 | 3.46 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.15 Other | | 0.04874 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553276 -392.886 -392.886 167.99394 -48.238297 7.3908133 544.8293 -392.886 0 553300 -392.88916 -392.88916 22.183882 -68.380238 57.659623 77.272261 -392.88916 0 553400 -392.88955 -392.88955 -3.3604572 8.1287411 -13.668349 -4.5417635 -392.88955 0 553500 -392.88956 -392.88956 0.76207373 1.7523821 1.8117249 -1.2778857 -392.88956 0 553600 -392.88956 -392.88956 -0.22164553 -0.14993513 -0.14795273 -0.36704874 -392.88956 0 553700 -392.88956 -392.88956 -0.0049694445 -0.013510306 0.065396836 -0.066794863 -392.88956 0 553800 -392.88956 -392.88956 -0.0071124646 -0.012291025 0.028057068 -0.037103437 -392.88956 0 553874 -392.88956 -392.88956 0.040139575 0.03771462 0.059368715 0.023335389 -392.88956 0 Loop time of 0.384132 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.886004188 -392.889560407 -392.889560407 Force two-norm initial, final = 0.684279 9.11072e-05 Force max component initial, final = 0.655645 7.14616e-05 Final line search alpha, max atom move = 1 7.14616e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3068 | 0.3068 | 0.3068 | 0.0 | 79.87 Neigh | 0.025061 | 0.025061 | 0.025061 | 0.0 | 6.52 Comm | 0.013508 | 0.013508 | 0.013508 | 0.0 | 3.52 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.14 Other | | 0.03811 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553874 -392.81934 -392.81934 203.90267 -44.608984 32.309543 624.00745 -392.81934 0 553900 -392.82344 -392.82344 -13.502749 116.07206 -219.61785 63.037545 -392.82344 0 554000 -392.82382 -392.82382 0.80063976 2.0000595 -1.1251582 1.527018 -392.82382 0 554100 -392.82382 -392.82382 1.0564521 1.4861027 -0.29646518 1.9797187 -392.82382 0 554200 -392.82382 -392.82382 0.63838164 1.7185997 0.27978929 -0.083244027 -392.82382 0 554300 -392.82382 -392.82382 0.034902312 -0.2225321 0.11481255 0.21242649 -392.82382 0 554400 -392.82382 -392.82382 -0.010482288 -0.0042878097 -0.0083069826 -0.018852072 -392.82382 0 554463 -392.82382 -392.82382 0.00044468894 0.0011419249 0.00011492063 7.7221267e-05 -392.82382 0 Loop time of 0.385417 on 1 procs for 589 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 = -392.819337757 -392.823823754 -392.823823754 Force two-norm initial, final = 0.782556 2.36272e-06 Force max component initial, final = 0.751125 1.37529e-06 Final line search alpha, max atom move = 1 1.37529e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31104 | 0.31104 | 0.31104 | 0.0 | 80.70 Neigh | 0.021267 | 0.021267 | 0.021267 | 0.0 | 5.52 Comm | 0.013242 | 0.013242 | 0.013242 | 0.0 | 3.44 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.14 Other | | 0.03921 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554463 -392.75419 -392.75419 218.57428 -40.609385 48.669009 647.66322 -392.75419 0 554500 -392.75859 -392.75859 -53.432209 -30.776371 -92.20041 -37.319848 -392.75859 0 554600 -392.7589 -392.7589 5.387164 2.2857373 4.5730071 9.3027478 -392.7589 0 554700 -392.7589 -392.7589 -0.21254955 -0.50638003 -0.61586709 0.48459845 -392.7589 0 554800 -392.7589 -392.7589 -0.44612762 -0.019728225 -0.98631076 -0.33234387 -392.7589 0 554900 -392.7589 -392.7589 -0.006319587 0.010056028 -0.010747797 -0.018266991 -392.7589 0 555000 -392.7589 -392.7589 -1.4342909e-05 -0.00010418463 1.4302256e-05 4.6853648e-05 -392.7589 0 555035 -392.7589 -392.7589 -3.5731109e-06 -1.4046615e-05 -1.6204033e-06 4.9476857e-06 -392.7589 0 Loop time of 0.356185 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.754187753 -392.758899917 -392.758899917 Force two-norm initial, final = 0.812126 4.37753e-08 Force max component initial, final = 0.779855 1.69229e-08 Final line search alpha, max atom move = 1 1.69229e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28434 | 0.28434 | 0.28434 | 0.0 | 79.83 Neigh | 0.023751 | 0.023751 | 0.023751 | 0.0 | 6.67 Comm | 0.012486 | 0.012486 | 0.012486 | 0.0 | 3.51 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.13 Other | | 0.03502 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555035 -392.73552 -392.73552 72.901017 26.956187 -23.578609 215.32547 -392.73552 0 555100 -392.73605 -392.73605 -1.6798324 -1.3290823 -6.0221646 2.3117498 -392.73605 0 555200 -392.73606 -392.73606 -0.30908256 -0.42427984 -0.15980639 -0.34316145 -392.73606 0 555300 -392.73606 -392.73606 -0.0011635258 0.0063963166 -0.0095886993 -0.00029819462 -392.73606 0 555400 -392.73606 -392.73606 0.00021696935 9.5619124e-05 0.00033215139 0.00022313752 -392.73606 0 555454 -392.73606 -392.73606 6.4071644e-05 9.161069e-05 3.8499522e-05 6.210472e-05 -392.73606 0 Loop time of 0.288632 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.735520859 -392.73606364 -392.73606364 Force two-norm initial, final = 0.272072 1.42865e-07 Force max component initial, final = 0.259368 1.10363e-07 Final line search alpha, max atom move = 1 1.10363e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23426 | 0.23426 | 0.23426 | 0.0 | 81.16 Neigh | 0.013964 | 0.013964 | 0.013964 | 0.0 | 4.84 Comm | 0.0098417 | 0.0098417 | 0.0098417 | 0.0 | 3.41 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.14 Other | | 0.03009 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555454 -392.6708 -392.6708 208.28897 -44.36445 44.275684 624.95567 -392.6708 0 555500 -392.67491 -392.67491 1.0962226 11.325946 -11.76068 3.7234013 -392.67491 0 555600 -392.67517 -392.67517 -3.6071356 1.1099969 -9.9896553 -1.9417485 -392.67517 0 555700 -392.67517 -392.67517 0.87711717 0.29625485 1.4832875 0.85180917 -392.67517 0 555800 -392.67517 -392.67517 0.053792792 0.013748717 0.11245174 0.035177917 -392.67517 0 555900 -392.67517 -392.67517 0.058591992 0.20604531 0.085279121 -0.11554845 -392.67517 0 556000 -392.67517 -392.67517 -0.00017169475 -0.0060316495 0.0020383498 0.0034782155 -392.67517 0 556100 -392.67517 -392.67517 -1.7153467e-05 3.4616944e-05 -3.8251754e-05 -4.7825592e-05 -392.67517 0 556200 -392.67517 -392.67517 1.9245018e-06 1.6773842e-06 1.9237406e-06 2.1723807e-06 -392.67517 0 556266 -392.67517 -392.67517 -5.5107588e-09 -6.6468685e-09 -4.5064866e-10 -9.4347593e-09 -392.67517 0 Loop time of 0.528535 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.67080195 -392.675173464 -392.675173464 Force two-norm initial, final = 0.783952 1.45779e-11 Force max component initial, final = 0.752881 1.13646e-11 Final line search alpha, max atom move = 1 1.13646e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4307 | 0.4307 | 0.4307 | 0.0 | 81.49 Neigh | 0.025455 | 0.025455 | 0.025455 | 0.0 | 4.82 Comm | 0.017833 | 0.017833 | 0.017833 | 0.0 | 3.37 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.13 Other | | 0.0537 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556266 -392.61744 -392.61744 163.4468 -85.632521 36.723547 539.24936 -392.61744 0 556300 -392.62051 -392.62051 7.5364887 6.8903162 18.078171 -2.3590215 -392.62051 0 556400 -392.62067 -392.62067 -4.4651467 -7.0735709 -1.8200045 -4.5018647 -392.62067 0 556500 -392.62067 -392.62067 -0.10514302 -0.011727389 -0.062948561 -0.2407531 -392.62067 0 556600 -392.62067 -392.62067 -0.10336987 -0.14430622 -0.077254401 -0.088548989 -392.62067 0 556700 -392.62067 -392.62067 -0.00087756679 0.0019687716 -0.0016161867 -0.0029852853 -392.62067 0 556800 -392.62067 -392.62067 -0.00017747246 -0.00056927734 0.00053041208 -0.00049355212 -392.62067 0 556900 -392.62067 -392.62067 -3.5111397e-06 -3.3950484e-06 -2.6032334e-06 -4.5351372e-06 -392.62067 0 557000 -392.62067 -392.62067 4.0499325e-07 4.5626692e-07 5.8899123e-07 1.6972161e-07 -392.62067 0 557038 -392.62067 -392.62067 -1.9986589e-07 -1.3357791e-07 -2.0391876e-07 -2.6210102e-07 -392.62067 0 Loop time of 0.50646 on 1 procs for 772 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 = -392.617443701 -392.620674515 -392.620674515 Force two-norm initial, final = 0.682947 4.32274e-10 Force max component initial, final = 0.649862 3.15826e-10 Final line search alpha, max atom move = 1 3.15826e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41685 | 0.41685 | 0.41685 | 0.0 | 82.31 Neigh | 0.019471 | 0.019471 | 0.019471 | 0.0 | 3.84 Comm | 0.01697 | 0.01697 | 0.01697 | 0.0 | 3.35 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.14 Other | | 0.05233 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557038 -392.57 -392.57 118.94556 -99.482193 19.140028 437.17884 -392.57 0 557100 -392.57212 -392.57212 -7.1936588 -5.5132002 -9.345119 -6.7226574 -392.57212 0 557200 -392.57217 -392.57217 -0.072405345 -0.079872356 0.0066130606 -0.14395674 -392.57217 0 557300 -392.57217 -392.57217 -0.32870258 -0.92630268 0.43981412 -0.49961919 -392.57217 0 557400 -392.57217 -392.57217 -0.0069252723 0.089591177 -0.10885526 -0.0015117347 -392.57217 0 557500 -392.57217 -392.57217 -0.017060235 0.088514721 -0.17057112 0.030875698 -392.57217 0 557600 -392.57217 -392.57217 -0.0018574095 -0.0028573469 0.00078295877 -0.0034978404 -392.57217 0 557700 -392.57217 -392.57217 -0.00061101989 0.00064068023 -0.0012996291 -0.0011741108 -392.57217 0 557800 -392.57217 -392.57217 -0.00026242163 -0.0002768336 -0.00023895566 -0.00027147564 -392.57217 0 557893 -392.57217 -392.57217 1.3563609e-08 2.3396834e-08 3.3323561e-10 1.6960757e-08 -392.57217 0 Loop time of 0.544793 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.570003219 -392.572170872 -392.572170872 Force two-norm initial, final = 0.560699 3.58925e-11 Force max component initial, final = 0.527002 2.82141e-11 Final line search alpha, max atom move = 1 2.82141e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45189 | 0.45189 | 0.45189 | 0.0 | 82.95 Neigh | 0.01805 | 0.01805 | 0.01805 | 0.0 | 3.31 Comm | 0.018018 | 0.018018 | 0.018018 | 0.0 | 3.31 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.14 Other | | 0.05594 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557893 -392.52941 -392.52941 99.906861 -59.24102 0.94150719 358.0201 -392.52941 0 557900 -392.53048 -392.53048 18.637202 -7.4320323 30.418842 32.924797 -392.53048 0 558000 -392.53089 -392.53089 -1.5733023 -3.3539382 -1.9634694 0.5975007 -392.53089 0 558100 -392.5309 -392.5309 1.0809584 1.8979466 0.70274799 0.64218057 -392.5309 0 558200 -392.5309 -392.5309 0.3239392 0.047017771 0.8928339 0.031965932 -392.5309 0 558300 -392.5309 -392.5309 0.012036955 -0.00058268017 0.0092620447 0.0274315 -392.5309 0 558400 -392.5309 -392.5309 0.0017355141 0.0027311909 0.00036691606 0.0021084353 -392.5309 0 558500 -392.5309 -392.5309 5.1372753e-05 0.00015799378 5.4966774e-05 -5.8842289e-05 -392.5309 0 558600 -392.5309 -392.5309 2.6961606e-08 -1.5295682e-06 6.3511296e-07 9.7534006e-07 -392.5309 0 558700 -392.5309 -392.5309 -1.8107528e-08 -1.4972296e-08 -1.8943036e-08 -2.0407252e-08 -392.5309 0 558718 -392.5309 -392.5309 -5.3659794e-09 -4.2020605e-09 -1.0217408e-08 -1.6784697e-09 -392.5309 0 Loop time of 0.583022 on 1 procs for 825 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.529414491 -392.530898915 -392.530898915 Force two-norm initial, final = 0.454279 1.3878e-11 Force max component initial, final = 0.431669 1.23214e-11 Final line search alpha, max atom move = 1 1.23214e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47687 | 0.47687 | 0.47687 | 0.0 | 81.79 Neigh | 0.024621 | 0.024621 | 0.024621 | 0.0 | 4.22 Comm | 0.019598 | 0.019598 | 0.019598 | 0.0 | 3.36 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.14 Other | | 0.06093 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558718 -392.49762 -392.49762 85.888154 -19.319995 -6.7834135 283.76787 -392.49762 0 558800 -392.49856 -392.49856 -0.64939163 -2.6333255 1.5442575 -0.8591069 -392.49856 0 558900 -392.49856 -392.49856 -0.32522896 -0.6646538 -0.54809342 0.23706034 -392.49856 0 559000 -392.49857 -392.49857 -0.20344646 -0.052668432 -0.37215048 -0.18552048 -392.49857 0 559100 -392.49857 -392.49857 -0.029845502 0.024843705 -0.057627853 -0.056752357 -392.49857 0 559200 -392.49857 -392.49857 -0.0028288626 -0.0047176368 -0.0071978331 0.0034288822 -392.49857 0 559300 -392.49857 -392.49857 -8.2727364e-07 -6.5894496e-06 -4.5807373e-06 8.688366e-06 -392.49857 0 559400 -392.49857 -392.49857 -3.9879505e-07 -5.8920078e-07 -2.0791143e-07 -3.9927294e-07 -392.49857 0 559482 -392.49857 -392.49857 -1.7739696e-09 2.1573273e-09 -1.456373e-08 7.0844943e-09 -392.49857 0 Loop time of 0.465626 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.497621061 -392.498565092 -392.498565092 Force two-norm initial, final = 0.356422 2.20482e-11 Force max component initial, final = 0.342204 1.75659e-11 Final line search alpha, max atom move = 1 1.75659e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39181 | 0.39181 | 0.39181 | 0.0 | 84.15 Neigh | 0.010628 | 0.010628 | 0.010628 | 0.0 | 2.28 Comm | 0.015077 | 0.015077 | 0.015077 | 0.0 | 3.24 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.14 Other | | 0.04736 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13144 ave 13144 max 13144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13144 Ave neighs/atom = 113.31 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559482 -392.47562 -392.47562 65.623413 0.10394462 -8.1062497 204.87254 -392.47562 0 559500 -392.47607 -392.47607 5.9506913 7.2253075 7.0230754 3.603691 -392.47607 0 559600 -392.47612 -392.47612 -0.26323582 -0.28315049 -0.27322506 -0.23333189 -392.47612 0 559700 -392.47612 -392.47612 -0.010158041 -0.40254939 0.093184129 0.27889114 -392.47612 0 559800 -392.47612 -392.47612 0.00069099164 -0.001446474 0.0012327446 0.0022867044 -392.47612 0 559900 -392.47612 -392.47612 1.5855109e-09 5.1650954e-08 3.4902663e-08 -8.1797085e-08 -392.47612 0 559974 -392.47612 -392.47612 1.7432405e-07 1.0864306e-07 2.3753396e-07 1.7679513e-07 -392.47612 0 Loop time of 0.305622 on 1 procs for 492 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 = -392.475624015 -392.476116546 -392.476116546 Force two-norm initial, final = 0.256637 3.80804e-10 Force max component initial, final = 0.247101 2.86537e-10 Final line search alpha, max atom move = 1 2.86537e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25811 | 0.25811 | 0.25811 | 0.0 | 84.45 Neigh | 0.0054102 | 0.0054102 | 0.0054102 | 0.0 | 1.77 Comm | 0.0099618 | 0.0099618 | 0.0099618 | 0.0 | 3.26 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.14 Other | | 0.03163 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13139 Ave neighs/atom = 113.267 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559974 -392.46342 -392.46342 37.583291 -1.6094998 -6.2677235 120.6271 -392.46342 0 560000 -392.46358 -392.46358 -2.6166174 -1.9599376 -9.0316082 3.1416935 -392.46358 0 560100 -392.46359 -392.46359 -0.094855968 0.23597837 0.053861969 -0.57440824 -392.46359 0 560200 -392.46359 -392.46359 0.44207275 0.64828167 0.16077057 0.517166 -392.46359 0 560300 -392.46359 -392.46359 -0.19243227 -0.51745451 -0.097819496 0.037977194 -392.46359 0 560400 -392.46359 -392.46359 -0.019653571 -0.036029349 0.076925283 -0.099856648 -392.46359 0 560500 -392.46359 -392.46359 -0.00080235973 -0.00088709268 -0.00075346052 -0.00076652598 -392.46359 0 560600 -392.46359 -392.46359 -9.7657229e-05 -3.9039187e-05 -7.7619356e-05 -0.00017631315 -392.46359 0 560700 -392.46359 -392.46359 9.5138549e-06 9.4475606e-06 9.7697803e-06 9.3242237e-06 -392.46359 0 560736 -392.46359 -392.46359 2.7634088e-09 4.9260915e-08 3.5870168e-08 -7.6840857e-08 -392.46359 0 Loop time of 0.487778 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.463420927 -392.463588707 -392.463588707 Force two-norm initial, final = 0.150872 2.16713e-10 Force max component initial, final = 0.145509 9.26895e-11 Final line search alpha, max atom move = 1 9.26895e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41006 | 0.41006 | 0.41006 | 0.0 | 84.07 Neigh | 0.0097642 | 0.0097642 | 0.0097642 | 0.0 | 2.00 Comm | 0.016037 | 0.016037 | 0.016037 | 0.0 | 3.29 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.14 Other | | 0.05107 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13123 ave 13123 max 13123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13123 Ave neighs/atom = 113.129 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560736 -392.4605 -392.4605 10.436387 -2.1786363 -3.516271 37.004068 -392.4605 0 560800 -392.46051 -392.46051 -0.2675825 -0.37127611 -0.50306344 0.071592047 -392.46051 0 560900 -392.46051 -392.46051 -0.15599788 -0.15320202 -0.015396929 -0.29939468 -392.46051 0 561000 -392.46051 -392.46051 -0.40041246 -0.36897229 -0.3963142 -0.43595091 -392.46051 0 561100 -392.46051 -392.46051 -0.0083112711 -0.11951763 0.10765562 -0.013071801 -392.46051 0 561200 -392.46051 -392.46051 0.24509825 0.10842657 0.36114419 0.265724 -392.46051 0 561300 -392.46051 -392.46051 -0.029107168 -0.0410094 0.0081264043 -0.054438508 -392.46051 0 561400 -392.46051 -392.46051 -3.2687304e-05 0.0082090639 -0.0040074162 -0.0042997096 -392.46051 0 561500 -392.46051 -392.46051 -0.00044118277 -0.00039326258 -4.6149447e-05 -0.00088413629 -392.46051 0 561600 -392.46051 -392.46051 2.0517762e-08 4.6353212e-09 -1.1320036e-08 6.8238001e-08 -392.46051 0 561605 -392.46051 -392.46051 -9.2339993e-10 -1.0119737e-08 -7.8057515e-10 8.1301121e-09 -392.46051 0 Loop time of 0.550437 on 1 procs for 869 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.460495793 -392.460512387 -392.460512387 Force two-norm initial, final = 0.0464145 1.63455e-11 Force max component initial, final = 0.0446402 1.22083e-11 Final line search alpha, max atom move = 1 1.22083e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47163 | 0.47163 | 0.47163 | 0.0 | 85.68 Neigh | 0.0017231 | 0.0017231 | 0.0017231 | 0.0 | 0.31 Comm | 0.017655 | 0.017655 | 0.017655 | 0.0 | 3.21 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.14 Other | | 0.0585 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13113 ave 13113 max 13113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13113 Ave neighs/atom = 113.043 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561605 -392.46671 -392.46671 -11.778312 9.0474914 -0.73969818 -43.642729 -392.46671 0 561700 -392.46675 -392.46675 -1.563268 -1.7367433 -2.1230882 -0.82997265 -392.46675 0 561800 -392.46675 -392.46675 -1.1527096 -1.4645715 -0.82778663 -1.1657706 -392.46675 0 561900 -392.46675 -392.46675 -0.46934174 -0.61268613 -0.64731123 -0.14802787 -392.46675 0 562000 -392.46675 -392.46675 0.008157201 0.021464425 0.054713791 -0.051706613 -392.46675 0 562100 -392.46675 -392.46675 -3.9685697e-06 5.5493798e-05 -0.00078070923 0.00071330973 -392.46675 0 562115 -392.46675 -392.46675 -0.00020365832 -0.00032008572 -0.00033969362 4.8804371e-05 -392.46675 0 Loop time of 0.303128 on 1 procs for 510 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.466713639 -392.466753286 -392.466753286 Force two-norm initial, final = 0.0574239 1.18677e-06 Force max component initial, final = 0.0526499 4.09791e-07 Final line search alpha, max atom move = 1 4.09791e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25931 | 0.25931 | 0.25931 | 0.0 | 85.55 Neigh | 0.0029507 | 0.0029507 | 0.0029507 | 0.0 | 0.97 Comm | 0.009568 | 0.009568 | 0.009568 | 0.0 | 3.16 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.14 Other | | 0.03079 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13113 ave 13113 max 13113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13113 Ave neighs/atom = 113.043 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562115 -392.48251 -392.48251 -42.037301 2.5659518 1.5571837 -130.23504 -392.48251 0 562200 -392.48276 -392.48276 -0.30331103 -0.6253441 3.8940257 -4.1786147 -392.48276 0 562300 -392.48276 -392.48276 0.023742375 0.83166754 -1.1189137 0.35847329 -392.48276 0 562400 -392.48276 -392.48276 -0.0039588997 -0.003121246 -0.0023538335 -0.0064016195 -392.48276 0 562500 -392.48276 -392.48276 -0.00049287861 -3.8972675e-05 -0.0011384441 -0.00030121909 -392.48276 0 562560 -392.48276 -392.48276 -3.1144082e-05 -3.4706502e-05 -0.0001260901 6.7364355e-05 -392.48276 0 Loop time of 0.282701 on 1 procs for 445 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 = -392.482511412 -392.482759119 -392.482759119 Force two-norm initial, final = 0.164376 1.78409e-07 Force max component initial, final = 0.157109 1.52094e-07 Final line search alpha, max atom move = 1 1.52094e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23074 | 0.23074 | 0.23074 | 0.0 | 81.62 Neigh | 0.014143 | 0.014143 | 0.014143 | 0.0 | 5.00 Comm | 0.0095239 | 0.0095239 | 0.0095239 | 0.0 | 3.37 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.12 Other | | 0.02788 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13125 ave 13125 max 13125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13125 Ave neighs/atom = 113.147 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562560 -392.50836 -392.50836 -68.110551 7.3852412 2.2906408 -214.00753 -392.50836 0 562600 -392.50895 -392.50895 -26.369202 -30.566842 -26.311375 -22.229389 -392.50895 0 562700 -392.50898 -392.50898 0.71228108 2.6612004 -0.40202835 -0.12232882 -392.50898 0 562800 -392.50898 -392.50898 -0.15656005 0.13653667 -0.1537905 -0.45242631 -392.50898 0 562900 -392.50898 -392.50898 -0.021181168 -0.10941209 0.10219838 -0.056329795 -392.50898 0 563000 -392.50898 -392.50898 -0.098045745 0.04359074 0.0087112669 -0.34643924 -392.50898 0 563100 -392.50898 -392.50898 -0.0013561872 0.0010170557 -0.0042443203 -0.00084129687 -392.50898 0 563122 -392.50898 -392.50898 3.6512833e-05 3.1018079e-05 4.4894676e-05 3.3625743e-05 -392.50898 0 Loop time of 0.378524 on 1 procs for 562 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 = -392.508356731 -392.508984442 -392.508984442 Force two-norm initial, final = 0.269113 1.12089e-07 Force max component initial, final = 0.258145 5.41457e-08 Final line search alpha, max atom move = 1 5.41457e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31226 | 0.31226 | 0.31226 | 0.0 | 82.49 Neigh | 0.014058 | 0.014058 | 0.014058 | 0.0 | 3.71 Comm | 0.012465 | 0.012465 | 0.012465 | 0.0 | 3.29 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.13 Other | | 0.03914 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563122 -392.54404 -392.54404 -85.930194 33.456598 -0.73013794 -290.51704 -392.54404 0 563200 -392.54516 -392.54516 -10.387815 -3.0590726 -17.936712 -10.167662 -392.54516 0 563300 -392.54517 -392.54517 0.47713915 0.24674829 0.51127109 0.67339808 -392.54517 0 563400 -392.54517 -392.54517 -0.010942551 -0.038125064 -0.029087801 0.034385212 -392.54517 0 563500 -392.54517 -392.54517 -0.0035956328 -0.0036950021 -0.003413435 -0.0036784612 -392.54517 0 563501 -392.54517 -392.54517 0.0023419034 0.0029686788 0.0026063917 0.0014506397 -392.54517 0 Loop time of 0.264766 on 1 procs for 379 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.544042245 -392.545169331 -392.545169331 Force two-norm initial, final = 0.366623 7.9039e-06 Force max component initial, final = 0.350386 3.57964e-06 Final line search alpha, max atom move = 1 3.57964e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21 | 0.21 | 0.21 | 0.0 | 79.32 Neigh | 0.018965 | 0.018965 | 0.018965 | 0.0 | 7.16 Comm | 0.0092061 | 0.0092061 | 0.0092061 | 0.0 | 3.48 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.14 Other | | 0.02617 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563501 -392.58841 -392.58841 -97.864946 75.719183 -10.547073 -358.76695 -392.58841 0 563600 -392.59011 -392.59011 -0.65826507 -6.2054682 0.80154663 3.4291263 -392.59011 0 563700 -392.59012 -392.59012 -2.3403907 -2.093919 -3.9639432 -0.96330987 -392.59012 0 563800 -392.59012 -392.59012 0.011927839 0.15604845 0.15304201 -0.27330695 -392.59012 0 563900 -392.59012 -392.59012 0.0053360329 -0.024137263 0.055950477 -0.015805115 -392.59012 0 Loop time of 0.282052 on 1 procs for 399 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 = -392.588410246 -392.590117265 -392.590117265 Force two-norm initial, final = 0.458785 7.62148e-05 Force max component initial, final = 0.432624 6.74565e-05 Final line search alpha, max atom move = 1 6.74565e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21699 | 0.21699 | 0.21699 | 0.0 | 76.93 Neigh | 0.027821 | 0.027821 | 0.027821 | 0.0 | 9.86 Comm | 0.010051 | 0.010051 | 0.010051 | 0.0 | 3.56 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.13 Other | | 0.02676 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13158 ave 13158 max 13158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13158 Ave neighs/atom = 113.431 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563900 -392.6397 -392.6397 -116.60999 104.72678 -29.362169 -425.19458 -392.6397 0 564000 -392.64211 -392.64211 -1.0234013 -0.86038888 -0.13039166 -2.0794234 -392.64211 0 564100 -392.64213 -392.64213 -0.68141619 0.060690755 -1.3665609 -0.73837846 -392.64213 0 564200 -392.64213 -392.64213 0.18899421 -0.29710242 0.027688944 0.83639612 -392.64213 0 564300 -392.64213 -392.64213 -0.10110265 -0.08995963 -0.12686392 -0.086484408 -392.64213 0 564400 -392.64213 -392.64213 -0.00037557989 -0.0004517207 -0.00049471178 -0.00018030721 -392.64213 0 564500 -392.64213 -392.64213 -2.6495862e-08 -2.3780151e-07 2.474263e-07 -8.9112377e-08 -392.64213 0 564534 -392.64213 -392.64213 1.2884902e-07 1.3655445e-07 1.0854144e-07 1.4145117e-07 -392.64213 0 Loop time of 0.392039 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.639699986 -392.64212672 -392.64212672 Force two-norm initial, final = 0.548089 2.94767e-10 Force max component initial, final = 0.512622 1.70558e-10 Final line search alpha, max atom move = 1 1.70558e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32219 | 0.32219 | 0.32219 | 0.0 | 82.18 Neigh | 0.018246 | 0.018246 | 0.018246 | 0.0 | 4.65 Comm | 0.012902 | 0.012902 | 0.012902 | 0.0 | 3.29 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.13 Other | | 0.03809 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564534 -392.69715 -392.69715 -160.11626 66.344056 -40.928656 -505.76418 -392.69715 0 564600 -392.70052 -392.70052 -21.559002 -48.828226 32.18652 -48.035301 -392.70052 0 564700 -392.70059 -392.70059 -2.0305833 -9.4434463 -0.28855923 3.6402558 -392.70059 0 564800 -392.70059 -392.70059 1.7770904 1.9936886 1.1589889 2.1785936 -392.70059 0 564900 -392.70059 -392.70059 -0.062222535 -0.56699108 -0.23163468 0.61195816 -392.70059 0 565000 -392.70059 -392.70059 -0.017269546 -0.021608962 -0.014002466 -0.016197211 -392.70059 0 565100 -392.70059 -392.70059 5.1897141e-07 3.2697973e-05 6.5869302e-06 -3.7727989e-05 -392.70059 0 565147 -392.70059 -392.70059 -5.3809752e-06 -7.6341587e-06 -3.7012344e-06 -4.8075327e-06 -392.70059 0 Loop time of 0.432232 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.697154102 -392.700594447 -392.700594447 Force two-norm initial, final = 0.63919 1.17587e-08 Force max component initial, final = 0.60961 9.19715e-09 Final line search alpha, max atom move = 1 9.19715e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34233 | 0.34233 | 0.34233 | 0.0 | 79.20 Neigh | 0.031719 | 0.031719 | 0.031719 | 0.0 | 7.34 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 3.48 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.14 Other | | 0.04243 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565147 -392.76146 -392.76146 -196.45737 31.519961 -43.002185 -577.88989 -392.76146 0 565200 -392.76558 -392.76558 -141.55829 -72.66315 -165.86597 -186.14576 -392.76558 0 565300 -392.76581 -392.76581 -3.528388 -2.3916166 -0.70380992 -7.4897376 -392.76581 0 565400 -392.76583 -392.76583 0.0078702077 0.049618045 -0.79324096 0.76723354 -392.76583 0 565500 -392.76583 -392.76583 -0.01705599 -0.36578613 -0.15978168 0.47439984 -392.76583 0 565600 -392.76583 -392.76583 -0.0063881897 -0.0023964058 -0.0046462514 -0.012121912 -392.76583 0 565700 -392.76583 -392.76583 -0.023296652 -0.018443436 -0.020048282 -0.031398238 -392.76583 0 565800 -392.76583 -392.76583 -0.0020935333 -0.0032171067 -0.0023285944 -0.00073489874 -392.76583 0 565900 -392.76583 -392.76583 -4.277856e-07 1.6355301e-05 1.5798293e-05 -3.3436951e-05 -392.76583 0 566000 -392.76583 -392.76583 -2.4598016e-09 7.8434228e-09 -2.0989785e-08 5.7669574e-09 -392.76583 0 566015 -392.76583 -392.76583 1.6232972e-09 1.664174e-09 -2.2305342e-09 5.4362518e-09 -392.76583 0 Loop time of 0.572362 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.761457296 -392.765830214 -392.765830214 Force two-norm initial, final = 0.724014 1.22848e-11 Force max component initial, final = 0.696323 6.55122e-12 Final line search alpha, max atom move = 1 6.55122e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45431 | 0.45431 | 0.45431 | 0.0 | 79.37 Neigh | 0.042807 | 0.042807 | 0.042807 | 0.0 | 7.48 Comm | 0.019655 | 0.019655 | 0.019655 | 0.0 | 3.43 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.13 Other | | 0.05471 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566015 -392.83141 -392.83141 -211.54782 19.568877 -36.705795 -617.50655 -392.83141 0 566100 -392.83621 -392.83621 -1.1837758 -1.4543535 13.242786 -15.339759 -392.83621 0 566200 -392.83627 -392.83627 0.99022827 1.1691877 0.77586425 1.0256329 -392.83627 0 566300 -392.83627 -392.83627 -0.53040976 -0.64983087 -0.40840807 -0.53299034 -392.83627 0 566400 -392.83627 -392.83627 0.27022393 0.4120845 0.10922908 0.2893582 -392.83627 0 566500 -392.83627 -392.83627 0.012009067 -0.0022826554 0.002983568 0.035326289 -392.83627 0 566600 -392.83627 -392.83627 0.031022483 0.043088041 0.026634131 0.023345277 -392.83627 0 566617 -392.83627 -392.83627 -0.0038651603 -0.0083783767 -0.006773363 0.003556259 -392.83627 0 Loop time of 0.396226 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.831413858 -392.836266127 -392.836266127 Force two-norm initial, final = 0.771309 2.32601e-05 Force max component initial, final = 0.743782 1.00861e-05 Final line search alpha, max atom move = 1 1.00861e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3194 | 0.3194 | 0.3194 | 0.0 | 80.61 Neigh | 0.024338 | 0.024338 | 0.024338 | 0.0 | 6.14 Comm | 0.013315 | 0.013315 | 0.013315 | 0.0 | 3.36 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.13 Other | | 0.03854 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566617 -392.90329 -392.90329 -202.98399 20.473979 -22.567832 -606.85811 -392.90329 0 566700 -392.90782 -392.90782 -15.075968 -3.8509355 -10.722356 -30.654612 -392.90782 0 566800 -392.90788 -392.90788 -0.45576261 -0.30904903 1.635605 -2.6938438 -392.90788 0 566900 -392.90789 -392.90789 1.1969661 1.230169 1.2657906 1.0949388 -392.90789 0 567000 -392.90789 -392.90789 -0.080149214 -0.07496931 -0.08906812 -0.076410212 -392.90789 0 567005 -392.90789 -392.90789 0.0018902781 0.0010782772 0.0018472333 0.0027453238 -392.90789 0 Loop time of 0.284479 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.903289635 -392.907885123 -392.907885123 Force two-norm initial, final = 0.757182 8.75076e-06 Force max component initial, final = 0.73068 3.3061e-06 Final line search alpha, max atom move = 1 3.3061e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21102 | 0.21102 | 0.21102 | 0.0 | 74.18 Neigh | 0.036834 | 0.036834 | 0.036834 | 0.0 | 12.95 Comm | 0.01048 | 0.01048 | 0.01048 | 0.0 | 3.68 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.12 Other | | 0.02572 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 113 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567005 -392.97071 -392.97071 -169.59511 25.167432 2.614157 -536.56692 -392.97071 0 567100 -392.97425 -392.97425 2.1964224 9.1507034 -5.0055922 2.444156 -392.97425 0 567200 -392.97427 -392.97427 -0.10907112 0.9883049 0.42315773 -1.738676 -392.97427 0 567300 -392.97427 -392.97427 1.5434062 2.4913781 0.76703947 1.3718009 -392.97427 0 567400 -392.97427 -392.97427 -0.011128919 0.092809629 -0.1614359 0.03523952 -392.97427 0 567500 -392.97427 -392.97427 0.005158771 0.017630298 0.0035850567 -0.0057390421 -392.97427 0 567600 -392.97427 -392.97427 0.007631349 0.037867865 -0.03155715 0.016583333 -392.97427 0 567610 -392.97427 -392.97427 0.015839091 0.0073432253 0.023981773 0.016192275 -392.97427 0 Loop time of 0.412296 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.970710214 -392.974274371 -392.974274371 Force two-norm initial, final = 0.669948 4.22135e-05 Force max component initial, final = 0.645829 2.88575e-05 Final line search alpha, max atom move = 1 2.88575e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33439 | 0.33439 | 0.33439 | 0.0 | 81.10 Neigh | 0.021933 | 0.021933 | 0.021933 | 0.0 | 5.32 Comm | 0.013925 | 0.013925 | 0.013925 | 0.0 | 3.38 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.13 Other | | 0.04142 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567610 -393.02597 -393.02597 -126.91327 7.0569684 28.966268 -416.76304 -393.02597 0 567700 -393.02813 -393.02813 2.5720699 -12.153148 14.711429 5.1579287 -393.02813 0 567800 -393.02815 -393.02815 0.022869249 0.018501441 0.056109866 -0.0060035604 -393.02815 0 567900 -393.02815 -393.02815 -0.19682996 0.015706353 -0.36106449 -0.24513173 -393.02815 0 568000 -393.02815 -393.02815 0.0058494878 0.020558729 -0.0092507554 0.0062404895 -393.02815 0 568100 -393.02815 -393.02815 -0.00048514017 -0.00064309049 -0.00035332886 -0.00045900115 -393.02815 0 568200 -393.02815 -393.02815 -9.8152189e-05 -0.00010378948 -1.9945902e-05 -0.00017072119 -393.02815 0 568223 -393.02815 -393.02815 1.960946e-05 1.6718175e-05 1.4592734e-05 2.7517471e-05 -393.02815 0 Loop time of 0.412739 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.02596612 -393.028146514 -393.028146514 Force two-norm initial, final = 0.522093 4.28911e-08 Force max component initial, final = 0.501499 3.31182e-08 Final line search alpha, max atom move = 1 3.31182e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33104 | 0.33104 | 0.33104 | 0.0 | 80.21 Neigh | 0.026737 | 0.026737 | 0.026737 | 0.0 | 6.48 Comm | 0.014019 | 0.014019 | 0.014019 | 0.0 | 3.40 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.14 Other | | 0.04029 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13205 ave 13205 max 13205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13205 Ave neighs/atom = 113.836 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568223 -393.06326 -393.06326 -95.228317 -55.861774 41.617393 -271.44057 -393.06326 0 568300 -393.06423 -393.06423 -1.8759898 1.3446491 -3.7165874 -3.256031 -393.06423 0 568400 -393.06425 -393.06425 0.17071813 0.23498528 0.11414743 0.16302167 -393.06425 0 568500 -393.06425 -393.06425 0.0045340807 -0.070609619 -0.0097224309 0.093934292 -393.06425 0 568600 -393.06425 -393.06425 0.0094053795 0.0041213977 0.019253481 0.0048412597 -393.06425 0 568700 -393.06425 -393.06425 0.0001695173 0.00020087336 0.00016472561 0.00014295292 -393.06425 0 568800 -393.06425 -393.06425 4.1593611e-08 1.0425699e-07 -3.6613296e-08 5.7137143e-08 -393.06425 0 568894 -393.06425 -393.06425 3.495649e-09 4.1075633e-09 3.9886675e-09 2.3907163e-09 -393.06425 0 Loop time of 0.442062 on 1 procs for 671 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 = -393.063263531 -393.064245601 -393.064245601 Force two-norm initial, final = 0.35087 8.52225e-12 Force max component initial, final = 0.326572 4.94116e-12 Final line search alpha, max atom move = 1 4.94116e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36356 | 0.36356 | 0.36356 | 0.0 | 82.24 Neigh | 0.018761 | 0.018761 | 0.018761 | 0.0 | 4.24 Comm | 0.014644 | 0.014644 | 0.014644 | 0.0 | 3.31 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.13 Other | | 0.04443 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568894 -393.08 -393.08 -48.117807 -104.24858 63.019016 -103.12385 -393.08 0 568900 -393.08015 -393.08015 49.885076 54.388259 64.147197 31.119773 -393.08015 0 569000 -393.0802 -393.0802 -2.1450531 -1.6393996 -0.64671732 -4.1490425 -393.0802 0 569100 -393.0802 -393.0802 -0.43122958 -1.1598517 1.1108756 -1.2447126 -393.0802 0 569200 -393.0802 -393.0802 -0.31742245 0.63123613 -1.098675 -0.48482851 -393.0802 0 569300 -393.0802 -393.0802 0.013271773 0.065712851 -0.0076832594 -0.018214273 -393.0802 0 569394 -393.0802 -393.0802 0.0062483337 0.0058226865 0.0073811016 0.005541213 -393.0802 0 Loop time of 0.334576 on 1 procs for 500 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.080001961 -393.080204757 -393.080204757 Force two-norm initial, final = 0.197167 1.66664e-05 Force max component initial, final = 0.125406 8.87754e-06 Final line search alpha, max atom move = 1 8.87754e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27687 | 0.27687 | 0.27687 | 0.0 | 82.75 Neigh | 0.012222 | 0.012222 | 0.012222 | 0.0 | 3.65 Comm | 0.010993 | 0.010993 | 0.010993 | 0.0 | 3.29 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.13 Other | | 0.03396 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569394 -393.07616 -393.07616 2.4671494 -139.11328 88.398731 58.115995 -393.07616 0 569400 -393.07622 -393.07622 -0.41279596 2.042243 0.37693534 -3.6575663 -393.07622 0 569500 -393.07624 -393.07624 -0.12372652 -0.13325715 -0.17284117 -0.065081247 -393.07624 0 569600 -393.07624 -393.07624 -0.34940827 0.1014887 -0.40075572 -0.74895778 -393.07624 0 569700 -393.07624 -393.07624 -0.065487124 -0.18903968 0.048612868 -0.056034559 -393.07624 0 569800 -393.07624 -393.07624 -0.0040444424 -0.0043937139 0.0014051626 -0.009144776 -393.07624 0 569900 -393.07624 -393.07624 -2.5856835e-05 0.00013306295 -2.0142225e-05 -0.00019049123 -393.07624 0 570000 -393.07624 -393.07624 -1.4208935e-06 -2.6081161e-06 -2.8509181e-06 1.1963538e-06 -393.07624 0 Loop time of 0.386814 on 1 procs for 606 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.076164976 -393.076237273 -393.076237273 Force two-norm initial, final = 0.211186 5.43805e-09 Force max component initial, final = 0.167337 3.42881e-09 Final line search alpha, max atom move = 1 3.42881e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32954 | 0.32954 | 0.32954 | 0.0 | 85.19 Neigh | 0.0046072 | 0.0046072 | 0.0046072 | 0.0 | 1.19 Comm | 0.012103 | 0.012103 | 0.012103 | 0.0 | 3.13 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.14 Other | | 0.03991 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570000 -393.05448 -393.05448 34.266166 -181.39775 106.4838 177.71245 -393.05448 0 570100 -393.0549 -393.0549 0.0797428 -2.0687468 0.35755721 1.950418 -393.0549 0 570200 -393.0549 -393.0549 -0.19522145 -0.10650417 -0.20841309 -0.27074709 -393.0549 0 570300 -393.0549 -393.0549 -0.090988232 -0.017810939 -0.13819687 -0.11695688 -393.0549 0 570400 -393.0549 -393.0549 -0.0026044191 -0.015990274 0.0039655071 0.0042115101 -393.0549 0 570500 -393.0549 -393.0549 -0.00072353046 -0.0014579546 -0.00080317075 9.0533966e-05 -393.0549 0 570600 -393.0549 -393.0549 -1.3618367e-05 -1.0702468e-05 -1.5315791e-05 -1.4836841e-05 -393.0549 0 570606 -393.0549 -393.0549 -8.0934834e-06 -1.5885816e-05 -4.9026695e-06 -3.4919648e-06 -393.0549 0 Loop time of 0.420592 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.054483467 -393.054901686 -393.054901686 Force two-norm initial, final = 0.336665 2.10122e-08 Force max component initial, final = 0.2182 1.91151e-08 Final line search alpha, max atom move = 1 1.91151e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3497 | 0.3497 | 0.3497 | 0.0 | 83.15 Neigh | 0.012557 | 0.012557 | 0.012557 | 0.0 | 2.99 Comm | 0.013774 | 0.013774 | 0.013774 | 0.0 | 3.27 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.13 Other | | 0.0439 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570606 -393.01969 -393.01969 73.719635 -176.92246 125.21744 272.86393 -393.01969 0 570700 -393.02065 -393.02065 0.71850889 -3.0990478 2.5849304 2.6696441 -393.02065 0 570800 -393.02065 -393.02065 0.079422685 0.052079295 0.062360067 0.12382869 -393.02065 0 570900 -393.02065 -393.02065 0.0019121367 -0.0078059182 0.0078045694 0.005737759 -393.02065 0 571000 -393.02065 -393.02065 -1.5286231e-05 -0.00020840827 -0.00010813564 0.00027068521 -393.02065 0 571100 -393.02065 -393.02065 7.1920322e-08 7.8459872e-08 6.0219733e-08 7.708136e-08 -393.02065 0 571129 -393.02065 -393.02065 -5.6746984e-09 -1.4379519e-08 9.6884327e-09 -1.2333009e-08 -393.02065 0 Loop time of 0.322819 on 1 procs for 523 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.019686011 -393.020653778 -393.020653778 Force two-norm initial, final = 0.430096 2.63398e-11 Force max component initial, final = 0.328238 1.73045e-11 Final line search alpha, max atom move = 1 1.73045e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26645 | 0.26645 | 0.26645 | 0.0 | 82.54 Neigh | 0.013878 | 0.013878 | 0.013878 | 0.0 | 4.30 Comm | 0.010742 | 0.010742 | 0.010742 | 0.0 | 3.33 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.14 Other | | 0.0312 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571129 -392.97802 -392.97802 110.27374 -146.23156 138.91107 338.14171 -392.97802 0 571200 -392.97944 -392.97944 1.8306097 1.2635824 0.62172859 3.6065182 -392.97944 0 571300 -392.97947 -392.97947 -0.023494848 -0.05942707 0.034190552 -0.045248025 -392.97947 0 571400 -392.97947 -392.97947 -0.16300138 -0.10371966 -0.38273792 -0.0025465658 -392.97947 0 571500 -392.97947 -392.97947 0.0039291815 0.02777152 -0.032248676 0.0162647 -392.97947 0 571600 -392.97947 -392.97947 0.00016963686 0.00051321718 0.00032204652 -0.00032635312 -392.97947 0 571700 -392.97947 -392.97947 6.5292069e-06 6.2608357e-05 -4.6768884e-05 3.7481473e-06 -392.97947 0 571718 -392.97947 -392.97947 4.5730839e-05 -2.5858588e-05 0.00017343826 -1.0387155e-05 -392.97947 0 Loop time of 0.374633 on 1 procs for 589 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 = -392.978023121 -392.979466257 -392.979466257 Force two-norm initial, final = 0.488405 2.12888e-07 Force max component initial, final = 0.406805 2.0866e-07 Final line search alpha, max atom move = 1 2.0866e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30778 | 0.30778 | 0.30778 | 0.0 | 82.16 Neigh | 0.017233 | 0.017233 | 0.017233 | 0.0 | 4.60 Comm | 0.012403 | 0.012403 | 0.012403 | 0.0 | 3.31 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.13 Other | | 0.03664 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571718 -392.93473 -392.93473 120.83338 -135.38187 138.53337 359.34866 -392.93473 0 571800 -392.93629 -392.93629 -13.407915 8.5126042 -46.355959 -2.3803906 -392.93629 0 571900 -392.93632 -392.93632 0.031276853 -0.19144184 0.17026746 0.11500495 -392.93632 0 572000 -392.93632 -392.93632 0.20938411 0.13480634 0.31374976 0.17959625 -392.93632 0 572100 -392.93632 -392.93632 0.0026735244 -0.03412824 0.032355243 0.0097935702 -392.93632 0 572200 -392.93632 -392.93632 0.00022708422 0.00060175112 -0.00016454968 0.00024405123 -392.93632 0 572300 -392.93632 -392.93632 4.4436016e-06 3.3825482e-06 6.780249e-06 3.1680074e-06 -392.93632 0 572394 -392.93632 -392.93632 3.2566464e-09 -1.080658e-08 1.2144841e-08 8.4316784e-09 -392.93632 0 Loop time of 0.432352 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.934731587 -392.936316778 -392.936316778 Force two-norm initial, final = 0.506627 2.59135e-11 Force max component initial, final = 0.432386 1.46141e-11 Final line search alpha, max atom move = 1 1.46141e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35696 | 0.35696 | 0.35696 | 0.0 | 82.56 Neigh | 0.01729 | 0.01729 | 0.01729 | 0.0 | 4.00 Comm | 0.014287 | 0.014287 | 0.014287 | 0.0 | 3.30 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.13 Other | | 0.04317 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572394 -392.89398 -392.89398 125.43256 -91.786085 122.67862 345.40516 -392.89398 0 572400 -392.89499 -392.89499 -19.212574 -9.9363201 -68.807121 21.105719 -392.89499 0 572500 -392.89542 -392.89542 1.1408667 2.2301465 2.523305 -1.3308514 -392.89542 0 572600 -392.89542 -392.89542 1.2012011 1.239941 0.70715414 1.656508 -392.89542 0 572700 -392.89542 -392.89542 0.42354147 0.21988762 0.83201493 0.21872186 -392.89542 0 572800 -392.89542 -392.89542 -0.085990234 -0.062143632 -0.12265525 -0.073171822 -392.89542 0 572900 -392.89542 -392.89542 -0.00026326499 0.00039116878 0.00072005603 -0.0019010198 -392.89542 0 572903 -392.89542 -392.89542 4.0206571e-05 0.00019034835 -0.0001092945 3.9565868e-05 -392.89542 0 Loop time of 0.333091 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 = -392.893978886 -392.895423846 -392.895423846 Force two-norm initial, final = 0.469914 1.39814e-06 Force max component initial, final = 0.415683 2.58237e-07 Final line search alpha, max atom move = 1 2.58237e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27207 | 0.27207 | 0.27207 | 0.0 | 81.68 Neigh | 0.016335 | 0.016335 | 0.016335 | 0.0 | 4.90 Comm | 0.011079 | 0.011079 | 0.011079 | 0.0 | 3.33 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.12 Other | | 0.03309 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572903 -392.85941 -392.85941 107.82841 -56.168089 91.159595 288.49373 -392.85941 0 573000 -392.86043 -392.86043 -9.6199735 -14.254033 -8.8597887 -5.7460989 -392.86043 0 573100 -392.86044 -392.86044 -0.70085638 -1.1652921 -0.25205225 -0.68522477 -392.86044 0 573200 -392.86044 -392.86044 0.10876336 0.085865463 0.11065914 0.12976546 -392.86044 0 573300 -392.86044 -392.86044 0.16915179 0.26208261 0.13317208 0.11220068 -392.86044 0 573400 -392.86044 -392.86044 0.0019385961 0.016595551 -0.0012964109 -0.0094833513 -392.86044 0 573500 -392.86044 -392.86044 6.1708138e-05 8.1515664e-05 0.00013475532 -3.1146568e-05 -392.86044 0 573600 -392.86044 -392.86044 9.8734075e-05 8.2953147e-05 0.00012548985 8.7759227e-05 -392.86044 0 573700 -392.86044 -392.86044 6.7653146e-07 6.8362183e-07 6.9719463e-07 6.4877792e-07 -392.86044 0 573781 -392.86044 -392.86044 -3.9587466e-09 1.8998329e-09 6.3630928e-09 -2.0139166e-08 -392.86044 0 Loop time of 0.589517 on 1 procs for 878 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 = -392.859411513 -392.860444 -392.860444 Force two-norm initial, final = 0.383865 2.57022e-11 Force max component initial, final = 0.347258 2.42401e-11 Final line search alpha, max atom move = 1 2.42401e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49364 | 0.49364 | 0.49364 | 0.0 | 83.74 Neigh | 0.014786 | 0.014786 | 0.014786 | 0.0 | 2.51 Comm | 0.018991 | 0.018991 | 0.018991 | 0.0 | 3.22 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.14 Other | | 0.06115 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573781 -392.83289 -392.83289 83.316682 -33.42825 64.169062 219.20923 -392.83289 0 573800 -392.83342 -392.83342 15.778502 22.702659 17.324466 7.3083806 -392.83342 0 573900 -392.8335 -392.8335 0.86944127 1.1214159 1.2809943 0.20591355 -392.8335 0 574000 -392.8335 -392.8335 -0.085203909 -0.10380446 -0.10135155 -0.050455714 -392.8335 0 574100 -392.8335 -392.8335 -0.045854998 -0.057498274 -0.054902408 -0.025164313 -392.8335 0 574200 -392.8335 -392.8335 0.0049588985 -0.011567604 0.034367885 -0.0079235859 -392.8335 0 574300 -392.8335 -392.8335 1.1187646e-05 8.6060474e-05 3.7124624e-05 -8.9622159e-05 -392.8335 0 574332 -392.8335 -392.8335 4.2270846e-06 4.4867873e-06 4.3343016e-06 3.8601651e-06 -392.8335 0 Loop time of 0.350966 on 1 procs for 551 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.832885939 -392.83349752 -392.83349752 Force two-norm initial, final = 0.288475 1.092e-08 Force max component initial, final = 0.263905 5.40264e-09 Final line search alpha, max atom move = 1 5.40264e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29005 | 0.29005 | 0.29005 | 0.0 | 82.64 Neigh | 0.013488 | 0.013488 | 0.013488 | 0.0 | 3.84 Comm | 0.011646 | 0.011646 | 0.011646 | 0.0 | 3.32 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.13 Other | | 0.03518 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574332 -392.81526 -392.81526 57.729857 -15.725402 41.701661 147.21331 -392.81526 0 574400 -392.81553 -392.81553 3.0326023 8.527707 5.0968153 -4.5267154 -392.81553 0 574500 -392.81553 -392.81553 1.9564602 2.0262036 -0.36540895 4.2085859 -392.81553 0 574600 -392.81554 -392.81554 1.4164002 2.6909726 2.2401874 -0.6819592 -392.81554 0 574700 -392.81554 -392.81554 0.41816276 0.3101985 0.47099288 0.47329691 -392.81554 0 574800 -392.81554 -392.81554 -0.014059138 0.005871365 -0.080599559 0.03255078 -392.81554 0 574900 -392.81554 -392.81554 -0.007286007 -0.04065168 0.019951305 -0.0011576463 -392.81554 0 575000 -392.81554 -392.81554 -0.0027732646 0.0077254808 -0.00075122578 -0.015294049 -392.81554 0 575100 -392.81554 -392.81554 1.1610774e-05 4.6557126e-05 -0.00011847484 0.00010675004 -392.81554 0 575200 -392.81554 -392.81554 2.2120585e-06 3.5033355e-06 4.3655829e-07 2.6962818e-06 -392.81554 0 575291 -392.81554 -392.81554 -2.7871375e-09 -6.6353197e-09 -2.5973243e-09 8.7123164e-10 -392.81554 0 Loop time of 0.627813 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.81526139 -392.815539434 -392.815539434 Force two-norm initial, final = 0.192224 2.85645e-11 Force max component initial, final = 0.177253 8.76316e-12 Final line search alpha, max atom move = 1 8.76316e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52611 | 0.52611 | 0.52611 | 0.0 | 83.80 Neigh | 0.015178 | 0.015178 | 0.015178 | 0.0 | 2.42 Comm | 0.020664 | 0.020664 | 0.020664 | 0.0 | 3.29 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.13 Other | | 0.06483 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575291 -392.80662 -392.80662 25.280613 -12.431463 18.561147 69.712155 -392.80662 0 575300 -392.80666 -392.80666 -7.1408316 -35.877468 14.407774 0.047199425 -392.80666 0 575400 -392.80668 -392.80668 0.45348209 0.14569487 0.56775438 0.64699703 -392.80668 0 575500 -392.80668 -392.80668 0.094510075 0.14890612 0.033935032 0.10068908 -392.80668 0 575600 -392.80668 -392.80668 0.013576256 -0.014187849 0.042408921 0.012507694 -392.80668 0 575700 -392.80668 -392.80668 -0.0041303507 -0.0036899639 -0.0044369992 -0.0042640892 -392.80668 0 575800 -392.80668 -392.80668 5.2052443e-05 -0.00019344486 4.745615e-06 0.00034485658 -392.80668 0 575900 -392.80668 -392.80668 2.6760811e-08 7.6935967e-07 -3.1244153e-08 -6.5783308e-07 -392.80668 0 576000 -392.80668 -392.80668 1.1569747e-09 -1.9066348e-08 -4.761141e-09 2.7298413e-08 -392.80668 0 576008 -392.80668 -392.80668 7.4730055e-09 7.0342825e-09 8.6570751e-09 6.7276589e-09 -392.80668 0 Loop time of 0.450233 on 1 procs for 717 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 = -392.806619524 -392.806681854 -392.806681854 Force two-norm initial, final = 0.0912773 1.81513e-11 Force max component initial, final = 0.0839451 1.04249e-11 Final line search alpha, max atom move = 1 1.04249e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.385 | 0.385 | 0.385 | 0.0 | 85.51 Neigh | 0.0023592 | 0.0023592 | 0.0023592 | 0.0 | 0.52 Comm | 0.014307 | 0.014307 | 0.014307 | 0.0 | 3.18 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.14 Other | | 0.0478 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576008 -392.80669 -392.80669 -1.4762219 4.8614685 -4.2406244 -5.0495097 -392.80669 0 576100 -392.8067 -392.8067 0.74046557 -0.056299464 1.2690373 1.0086589 -392.8067 0 576200 -392.8067 -392.8067 -0.52940422 -0.12275967 -0.32441493 -1.141038 -392.8067 0 576300 -392.8067 -392.8067 0.40119083 0.25805615 0.37434236 0.57117399 -392.8067 0 576400 -392.8067 -392.8067 0.029450425 0.070778191 0.049705218 -0.032132134 -392.8067 0 576453 -392.8067 -392.8067 0.010805997 0.010501597 0.0076646516 0.014251744 -392.8067 0 Loop time of 0.271702 on 1 procs for 445 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.806691601 -392.806698694 -392.806698694 Force two-norm initial, final = 0.0132498 2.35398e-05 Force max component initial, final = 0.00608071 1.71622e-05 Final line search alpha, max atom move = 1 1.71622e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23322 | 0.23322 | 0.23322 | 0.0 | 85.84 Neigh | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.42 Comm | 0.0085294 | 0.0085294 | 0.0085294 | 0.0 | 3.14 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.14 Other | | 0.02834 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13173 ave 13173 max 13173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13173 Ave neighs/atom = 113.56 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576453 -392.81563 -392.81563 -31.562099 13.744101 -26.955861 -81.474537 -392.81563 0 576500 -392.81574 -392.81574 -4.1024057 1.729984 -4.7192937 -9.3179073 -392.81574 0 576600 -392.81575 -392.81575 0.85677079 -1.8747023 2.6286806 1.8163341 -392.81575 0 576700 -392.81575 -392.81575 0.11102398 0.56729578 -0.29411942 0.059895577 -392.81575 0 576800 -392.81575 -392.81575 0.14093895 0.066018034 0.51325686 -0.15645805 -392.81575 0 576900 -392.81575 -392.81575 -0.10627341 0.074008219 -0.25797992 -0.13484854 -392.81575 0 577000 -392.81575 -392.81575 -0.049729587 -0.11638161 -0.01214418 -0.020662974 -392.81575 0 577100 -392.81575 -392.81575 -0.033252537 -0.026557833 -0.0066517976 -0.06654798 -392.81575 0 577200 -392.81575 -392.81575 0.013680717 0.019643746 0.0091582456 0.01224016 -392.81575 0 577300 -392.81575 -392.81575 2.8582613e-06 6.6187691e-05 -6.1882206e-05 4.2692985e-06 -392.81575 0 577400 -392.81575 -392.81575 -2.242695e-08 5.6576122e-08 -1.6321596e-07 3.9358987e-08 -392.81575 0 577404 -392.81575 -392.81575 8.3009944e-08 8.8064365e-08 7.137431e-08 8.9591157e-08 -392.81575 0 Loop time of 0.610074 on 1 procs for 951 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.815634793 -392.815749649 -392.815749649 Force two-norm initial, final = 0.109882 1.79128e-10 Force max component initial, final = 0.0981127 1.07888e-10 Final line search alpha, max atom move = 1 1.07888e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51358 | 0.51358 | 0.51358 | 0.0 | 84.18 Neigh | 0.012341 | 0.012341 | 0.012341 | 0.0 | 2.02 Comm | 0.01957 | 0.01957 | 0.01957 | 0.0 | 3.21 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.14 Other | | 0.06351 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577404 -392.83376 -392.83376 -61.345141 20.579678 -48.94004 -155.67506 -392.83376 0 577500 -392.83413 -392.83413 -0.35491319 -4.910518 1.8767034 1.969075 -392.83413 0 577600 -392.83414 -392.83414 -1.2503404 -0.65201251 -1.0967916 -2.0022172 -392.83414 0 577700 -392.83414 -392.83414 -0.43770088 -0.39349605 -0.69749255 -0.22211405 -392.83414 0 577800 -392.83414 -392.83414 -0.050385392 -0.04516168 -0.070112375 -0.035882119 -392.83414 0 577900 -392.83414 -392.83414 0.00053879603 -0.0019007377 0.00039648061 0.0031206452 -392.83414 0 578000 -392.83414 -392.83414 4.6075736e-06 6.0292907e-06 5.1265737e-06 2.6668563e-06 -392.83414 0 578058 -392.83414 -392.83414 -5.1188811e-07 -2.7865943e-07 -8.3644487e-08 -1.1733604e-06 -392.83414 0 Loop time of 0.430243 on 1 procs for 654 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 = -392.83376361 -392.834141171 -392.834141171 Force two-norm initial, final = 0.206767 3.07202e-09 Force max component initial, final = 0.187455 1.41293e-09 Final line search alpha, max atom move = 1 1.41293e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35586 | 0.35586 | 0.35586 | 0.0 | 82.71 Neigh | 0.015252 | 0.015252 | 0.015252 | 0.0 | 3.54 Comm | 0.014356 | 0.014356 | 0.014356 | 0.0 | 3.34 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.13 Other | | 0.04409 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578058 -392.86074 -392.86074 -83.614153 40.761141 -71.344442 -220.25916 -392.86074 0 578100 -392.86144 -392.86144 9.9167876 6.7946123 9.9805417 12.975209 -392.86144 0 578200 -392.86148 -392.86148 0.58532865 1.4047074 0.29887324 0.052405285 -392.86148 0 578300 -392.86148 -392.86148 0.25541468 0.1864239 0.43523925 0.14458089 -392.86148 0 578400 -392.86148 -392.86148 0.031355634 0.037928319 0.052291876 0.0038467057 -392.86148 0 578500 -392.86148 -392.86148 1.0220504e-06 -6.4656541e-06 6.7980106e-06 2.7337947e-06 -392.86148 0 578585 -392.86148 -392.86148 3.7327705e-09 -4.6867313e-09 1.6911045e-08 -1.0260021e-09 -392.86148 0 Loop time of 0.361072 on 1 procs for 527 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.860742272 -392.861477425 -392.861477425 Force two-norm initial, final = 0.294676 2.34512e-11 Force max component initial, final = 0.265195 2.03588e-11 Final line search alpha, max atom move = 1 2.03588e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29363 | 0.29363 | 0.29363 | 0.0 | 81.32 Neigh | 0.017352 | 0.017352 | 0.017352 | 0.0 | 4.81 Comm | 0.01239 | 0.01239 | 0.01239 | 0.0 | 3.43 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.13 Other | | 0.03712 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578585 -392.89524 -392.89524 -105.15067 61.988018 -102.22325 -275.21678 -392.89524 0 578600 -392.89616 -392.89616 2.6638763 -8.8496701 19.026927 -2.1856282 -392.89616 0 578700 -392.89637 -392.89637 -3.4647597 -4.843162 1.9649714 -7.5160886 -392.89637 0 578800 -392.89637 -392.89637 -0.26440321 0.25463272 -0.61190091 -0.43594145 -392.89637 0 578900 -392.89637 -392.89637 -0.26869503 -0.15278848 -0.37106585 -0.28223076 -392.89637 0 579000 -392.89637 -392.89637 -0.037652546 0.026829976 -0.39197171 0.25218409 -392.89637 0 579100 -392.89637 -392.89637 0.00726877 -0.0011580804 0.0062354513 0.016728939 -392.89637 0 579200 -392.89637 -392.89637 1.5332106e-05 1.6138813e-05 1.5890738e-05 1.3966767e-05 -392.89637 0 579263 -392.89637 -392.89637 3.7291744e-05 -1.6067554e-05 6.0650672e-05 6.7292114e-05 -392.89637 0 Loop time of 0.450342 on 1 procs for 678 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 = -392.895237743 -392.896367971 -392.896367971 Force two-norm initial, final = 0.375123 1.10853e-07 Force max component initial, final = 0.331316 8.10134e-08 Final line search alpha, max atom move = 1 8.10134e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36963 | 0.36963 | 0.36963 | 0.0 | 82.08 Neigh | 0.018849 | 0.018849 | 0.018849 | 0.0 | 4.19 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 3.35 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.14 Other | | 0.04605 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579263 -392.93446 -392.93446 -107.56575 104.59509 -125.05679 -302.23554 -392.93446 0 579300 -392.93576 -392.93576 7.6482775 -11.842136 13.719565 21.067402 -392.93576 0 579400 -392.93584 -392.93584 0.1130396 -1.74572 3.5734206 -1.4885818 -392.93584 0 579500 -392.93584 -392.93584 0.003402802 -0.12678194 0.095761556 0.041228792 -392.93584 0 579600 -392.93584 -392.93584 -0.011394903 0.093114353 -0.015243841 -0.11205522 -392.93584 0 579700 -392.93584 -392.93584 -0.29168333 -0.26685266 -0.43390972 -0.17428761 -392.93584 0 579782 -392.93584 -392.93584 -0.0031331567 -0.0040945649 -0.0011091442 -0.0041957609 -392.93584 0 Loop time of 0.344909 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.934464265 -392.935838924 -392.935838924 Force two-norm initial, final = 0.427979 7.20565e-06 Force max component initial, final = 0.363776 5.05055e-06 Final line search alpha, max atom move = 1 5.05055e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27464 | 0.27464 | 0.27464 | 0.0 | 79.63 Neigh | 0.023819 | 0.023819 | 0.023819 | 0.0 | 6.91 Comm | 0.011919 | 0.011919 | 0.011919 | 0.0 | 3.46 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.13 Other | | 0.03399 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579782 -392.97452 -392.97452 -103.05643 133.50447 -131.97678 -310.69696 -392.97452 0 579800 -392.97576 -392.97576 -27.702805 -28.516911 -26.0125 -28.579004 -392.97576 0 579900 -392.97596 -392.97596 0.37615461 -1.0710464 -2.0605605 4.2600707 -392.97596 0 580000 -392.97596 -392.97596 -0.29705357 -0.17596145 -0.16097811 -0.55422114 -392.97596 0 580100 -392.97596 -392.97596 -0.059361007 -0.062449525 -0.036154376 -0.079479121 -392.97596 0 580200 -392.97596 -392.97596 -0.0011393487 0.0016481861 0.0043127062 -0.0093789385 -392.97596 0 580300 -392.97596 -392.97596 -0.0031362409 -0.0031377538 -0.0044236205 -0.0018473482 -392.97596 0 580400 -392.97596 -392.97596 -1.0142955e-06 -1.5946479e-06 -8.400874e-06 6.9526353e-06 -392.97596 0 580500 -392.97596 -392.97596 2.6896747e-08 -1.6707235e-07 1.6976219e-07 7.8000408e-08 -392.97596 0 580591 -392.97596 -392.97596 -2.4957352e-10 3.358036e-09 8.490804e-10 -4.955837e-09 -392.97596 0 Loop time of 0.533933 on 1 procs for 809 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.974517666 -392.975964221 -392.975964221 Force two-norm initial, final = 0.451032 8.97989e-12 Force max component initial, final = 0.373892 5.96455e-12 Final line search alpha, max atom move = 1 5.96455e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43414 | 0.43414 | 0.43414 | 0.0 | 81.31 Neigh | 0.02626 | 0.02626 | 0.02626 | 0.0 | 4.92 Comm | 0.01822 | 0.01822 | 0.01822 | 0.0 | 3.41 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.14 Other | | 0.05443 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580591 -393.01167 -393.01167 -92.578459 144.16428 -126.71844 -295.18122 -393.01167 0 580600 -393.01254 -393.01254 28.265898 8.3481607 77.645415 -1.1958808 -393.01254 0 580700 -393.01293 -393.01293 0.21340524 0.2720704 -4.7599754 5.1281207 -393.01293 0 580800 -393.01294 -393.01294 -0.015909872 -0.30246797 0.26147358 -0.0067352323 -393.01294 0 580900 -393.01294 -393.01294 -0.077083261 -0.011127432 -0.099356205 -0.12076615 -393.01294 0 581000 -393.01294 -393.01294 0.0075814781 0.0038266181 0.012869427 0.0060483889 -393.01294 0 581028 -393.01294 -393.01294 0.00076410111 0.00091086014 0.0010857409 0.00029570233 -393.01294 0 Loop time of 0.285561 on 1 procs for 437 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 = -393.011666273 -393.012935942 -393.012935942 Force two-norm initial, final = 0.436068 1.75449e-06 Force max component initial, final = 0.355158 1.30633e-06 Final line search alpha, max atom move = 1 1.30633e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22137 | 0.22137 | 0.22137 | 0.0 | 77.52 Neigh | 0.026215 | 0.026215 | 0.026215 | 0.0 | 9.18 Comm | 0.010287 | 0.010287 | 0.010287 | 0.0 | 3.60 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.12 Other | | 0.02726 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581028 -393.04077 -393.04077 -53.414431 176.57729 -111.55606 -225.26453 -393.04077 0 581100 -393.0415 -393.0415 1.0603468 -0.64728552 4.1308409 -0.30251484 -393.0415 0 581200 -393.04151 -393.04151 0.15219562 -0.14261361 0.0043452271 0.59485526 -393.04151 0 581300 -393.04151 -393.04151 -0.15188033 -0.36849045 0.030435975 -0.11758651 -393.04151 0 581400 -393.04151 -393.04151 -0.17895029 0.025967378 -0.3134282 -0.24939005 -393.04151 0 581500 -393.04151 -393.04151 0.0029794402 0.0022506859 0.0031776969 0.0035099377 -393.04151 0 581600 -393.04151 -393.04151 -7.0560004e-05 -0.00015205438 -5.4789609e-05 -4.8360251e-06 -393.04151 0 581700 -393.04151 -393.04151 -1.1784684e-06 1.3999125e-06 -8.3744913e-07 -4.0978686e-06 -393.04151 0 581800 -393.04151 -393.04151 1.4061951e-07 -1.3907745e-07 3.5958903e-07 2.0134695e-07 -393.04151 0 581900 -393.04151 -393.04151 3.294076e-09 -1.9972675e-09 1.2922273e-08 -1.0427777e-09 -393.04151 0 581919 -393.04151 -393.04151 -4.9960093e-09 -1.077108e-08 -6.6492949e-10 -3.5520183e-09 -393.04151 0 Loop time of 0.571053 on 1 procs for 891 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.040770827 -393.041512937 -393.041512937 Force two-norm initial, final = 0.377488 1.80466e-11 Force max component initial, final = 0.270992 1.29524e-11 Final line search alpha, max atom move = 1 1.29524e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47748 | 0.47748 | 0.47748 | 0.0 | 83.61 Neigh | 0.013688 | 0.013688 | 0.013688 | 0.0 | 2.40 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 3.27 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.15 Other | | 0.06019 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581919 -393.05603 -393.05603 -17.662197 163.43942 -96.702372 -119.72364 -393.05603 0 582000 -393.05625 -393.05625 -0.75898997 1.7104011 1.1672473 -5.1546183 -393.05625 0 582100 -393.05626 -393.05626 1.4394108 1.0789897 0.5635085 2.6757343 -393.05626 0 582200 -393.05626 -393.05626 -0.86956361 -0.80453478 0.13983967 -1.9439957 -393.05626 0 582300 -393.05626 -393.05626 0.46080184 0.44322411 1.2464156 -0.30723415 -393.05626 0 582400 -393.05626 -393.05626 0.0085370291 0.0095548163 0.0079688551 0.008087416 -393.05626 0 582500 -393.05626 -393.05626 2.3110643e-06 -3.0760696e-06 2.9969304e-06 7.0123322e-06 -393.05626 0 582600 -393.05626 -393.05626 2.5896296e-07 2.5020937e-07 4.8642263e-07 4.0256874e-08 -393.05626 0 582652 -393.05626 -393.05626 1.1352889e-07 9.8563897e-09 9.2044298e-08 2.3868599e-07 -393.05626 0 Loop time of 0.453088 on 1 procs for 733 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.056028198 -393.056258147 -393.056258147 Force two-norm initial, final = 0.272977 3.10025e-10 Force max component initial, final = 0.196598 2.87139e-10 Final line search alpha, max atom move = 1 2.87139e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38318 | 0.38318 | 0.38318 | 0.0 | 84.57 Neigh | 0.0064547 | 0.0064547 | 0.0064547 | 0.0 | 1.42 Comm | 0.014712 | 0.014712 | 0.014712 | 0.0 | 3.25 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.14 Other | | 0.04798 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582652 -393.05355 -393.05355 20.062819 125.79179 -79.753041 14.149711 -393.05355 0 582700 -393.0536 -393.0536 0.28573973 0.95837239 -1.4275672 1.326414 -393.0536 0 582800 -393.0536 -393.0536 -0.050595869 0.30286457 -0.57115851 0.11650633 -393.0536 0 582900 -393.0536 -393.0536 0.39470905 0.39444128 0.34659077 0.44309509 -393.0536 0 583000 -393.0536 -393.0536 0.10706188 0.029357409 0.26656322 0.025265001 -393.0536 0 583100 -393.0536 -393.0536 -0.0028185064 0.016590182 -0.019573836 -0.0054718651 -393.0536 0 583200 -393.0536 -393.0536 0.021901114 0.023977286 0.017779423 0.023946634 -393.0536 0 583300 -393.0536 -393.0536 -0.0030214653 -0.0063326412 -0.0029792735 0.00024751901 -393.0536 0 583400 -393.0536 -393.0536 5.0518592e-07 -5.2568389e-06 7.5641363e-07 6.0159831e-06 -393.0536 0 583500 -393.0536 -393.0536 5.0513324e-09 3.2155721e-08 -3.4127973e-08 1.7126249e-08 -393.0536 0 583544 -393.0536 -393.0536 4.4982717e-09 5.1962255e-09 4.7689042e-09 3.5296855e-09 -393.0536 0 Loop time of 0.533074 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.05354814 -393.053599284 -393.053599284 Force two-norm initial, final = 0.180956 1.19143e-11 Force max component initial, final = 0.151307 6.24935e-12 Final line search alpha, max atom move = 1 6.24935e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45678 | 0.45678 | 0.45678 | 0.0 | 85.69 Neigh | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 0.35 Comm | 0.017044 | 0.017044 | 0.017044 | 0.0 | 3.20 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.14 Other | | 0.05645 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583544 -393.03119 -393.03119 68.459916 90.268855 -57.137429 172.24832 -393.03119 0 583600 -393.03168 -393.03168 2.0133685 -0.51311907 4.3839279 2.1692967 -393.03168 0 583700 -393.03169 -393.03169 0.74602967 0.25683831 0.81547289 1.1657778 -393.03169 0 583800 -393.03169 -393.03169 0.33229436 0.2323416 -0.01527184 0.7798133 -393.03169 0 583900 -393.03169 -393.03169 0.030503217 -0.83249128 -0.32206485 1.2460658 -393.03169 0 584000 -393.03169 -393.03169 -0.0015650653 -0.00039019995 -0.0056304203 0.0013254245 -393.03169 0 584100 -393.03169 -393.03169 -0.00046036946 -0.00071901989 -0.00054888826 -0.00011320022 -393.03169 0 584200 -393.03169 -393.03169 -1.3816086e-05 -2.788923e-06 -1.7622486e-05 -2.1036849e-05 -393.03169 0 584214 -393.03169 -393.03169 -3.2541982e-06 -4.8496246e-06 -2.7698294e-07 -4.6359871e-06 -393.03169 0 Loop time of 0.422209 on 1 procs for 670 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 = -393.031193984 -393.031692067 -393.031692067 Force two-norm initial, final = 0.25392 9.13284e-09 Force max component initial, final = 0.207193 5.83374e-09 Final line search alpha, max atom move = 1 5.83374e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35398 | 0.35398 | 0.35398 | 0.0 | 83.84 Neigh | 0.0086501 | 0.0086501 | 0.0086501 | 0.0 | 2.05 Comm | 0.014013 | 0.014013 | 0.014013 | 0.0 | 3.32 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.04 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.14 Other | | 0.04481 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584214 -392.98965 -392.98965 106.3958 29.181163 -41.523239 331.52948 -392.98965 0 584300 -392.99117 -392.99117 3.1744214 10.874749 0.085696346 -1.4371816 -392.99117 0 584400 -392.99119 -392.99119 -6.7323367 -4.9051554 -6.3102337 -8.9816209 -392.99119 0 584500 -392.99119 -392.99119 -0.33404184 -0.27929569 -0.50382151 -0.21900831 -392.99119 0 584600 -392.99119 -392.99119 -0.25039703 -0.27749474 -0.27168148 -0.20201486 -392.99119 0 584700 -392.99119 -392.99119 6.747493e-05 -0.024818649 0.01025538 0.014765693 -392.99119 0 584800 -392.99119 -392.99119 0.0074139313 0.0056123863 0.0070055527 0.0096238549 -392.99119 0 584900 -392.99119 -392.99119 -2.1224501e-07 1.2257143e-05 0.00010223924 -0.00011513311 -392.99119 0 585000 -392.99119 -392.99119 1.1935799e-07 1.9042015e-07 4.3996594e-08 1.2365722e-07 -392.99119 0 585010 -392.99119 -392.99119 6.4962679e-09 1.3426684e-08 6.5016135e-09 -4.394939e-10 -392.99119 0 Loop time of 0.512027 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.989646737 -392.991190004 -392.991190004 Force two-norm initial, final = 0.422175 2.86953e-11 Force max component initial, final = 0.398828 1.61561e-11 Final line search alpha, max atom move = 1 1.61561e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41244 | 0.41244 | 0.41244 | 0.0 | 80.55 Neigh | 0.029473 | 0.029473 | 0.029473 | 0.0 | 5.76 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 3.49 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.13 Other | | 0.05145 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585010 -392.93224 -392.93224 143.79101 -23.288446 -23.359033 478.02052 -392.93224 0 585100 -392.93514 -392.93514 -1.7379577 11.776276 -17.563142 0.57299315 -392.93514 0 585200 -392.93516 -392.93516 -0.78221378 -1.3253638 0.20878523 -1.2300628 -392.93516 0 585300 -392.93516 -392.93516 -0.062474927 -1.8223458 0.99780838 0.63711266 -392.93516 0 585400 -392.93516 -392.93516 0.025336116 0.042716673 -0.013482696 0.04677437 -392.93516 0 585500 -392.93516 -392.93516 0.0033148696 0.00032273652 0.0073625362 0.002259336 -392.93516 0 585600 -392.93516 -392.93516 0.0022042983 0.0016213199 0.00042499553 0.0045665793 -392.93516 0 585640 -392.93516 -392.93516 0.00298089 0.0055616235 0.0023536771 0.0010273694 -392.93516 0 Loop time of 0.408914 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.93223586 -392.935163114 -392.935163114 Force two-norm initial, final = 0.601133 8.55254e-06 Force max component initial, final = 0.575149 6.6944e-06 Final line search alpha, max atom move = 1 6.6944e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33296 | 0.33296 | 0.33296 | 0.0 | 81.42 Neigh | 0.019422 | 0.019422 | 0.019422 | 0.0 | 4.75 Comm | 0.013931 | 0.013931 | 0.013931 | 0.0 | 3.41 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.13 Other | | 0.04197 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585640 -392.86526 -392.86526 189.04879 -33.924699 7.216244 593.85482 -392.86526 0 585700 -392.86942 -392.86942 46.005477 55.169351 51.778783 31.068295 -392.86942 0 585800 -392.86952 -392.86952 -0.23180145 -2.5785649 0.06159164 1.8215689 -392.86952 0 585900 -392.86952 -392.86952 0.14662158 0.31918572 0.13549931 -0.014820285 -392.86952 0 586000 -392.86952 -392.86952 0.044421804 0.014784419 0.02991363 0.088567364 -392.86952 0 586100 -392.86952 -392.86952 -0.001975589 -0.01880333 -0.017608856 0.030485419 -392.86952 0 586200 -392.86952 -392.86952 -2.1517603e-05 -0.00025240084 0.00071140626 -0.00052355822 -392.86952 0 586300 -392.86952 -392.86952 -4.8986293e-06 -2.7983358e-06 -3.7577658e-06 -8.1397862e-06 -392.86952 0 586400 -392.86952 -392.86952 2.3700045e-09 -3.1289646e-09 -1.9027206e-09 1.2141699e-08 -392.86952 0 586446 -392.86952 -392.86952 2.89999e-08 1.3974366e-08 4.2696848e-08 3.0328488e-08 -392.86952 0 Loop time of 0.51273 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.865258286 -392.869523938 -392.869523938 Force two-norm initial, final = 0.744703 6.61576e-11 Force max component initial, final = 0.714679 5.13985e-11 Final line search alpha, max atom move = 1 5.13985e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4106 | 0.4106 | 0.4106 | 0.0 | 80.08 Neigh | 0.032153 | 0.032153 | 0.032153 | 0.0 | 6.27 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 3.50 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.14 Other | | 0.05117 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586446 -392.79594 -392.79594 218.08867 -32.272414 30.666796 655.87162 -392.79594 0 586500 -392.80078 -392.80078 7.0376428 9.8384113 8.1672698 3.1072473 -392.80078 0 586600 -392.80095 -392.80095 1.9097014 0.68949188 3.0837214 1.9558909 -392.80095 0 586700 -392.80095 -392.80095 -1.1090063 -1.7674334 -0.6217436 -0.93784205 -392.80095 0 586800 -392.80095 -392.80095 0.00060152933 0.0010642309 0.0024429211 -0.0017025641 -392.80095 0 586803 -392.80095 -392.80095 0.00013339933 0.0065102597 -0.0043755713 -0.0017344904 -392.80095 0 Loop time of 0.237638 on 1 procs for 357 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.795938402 -392.80094981 -392.80094981 Force two-norm initial, final = 0.821822 1.18411e-05 Force max component initial, final = 0.789553 7.84161e-06 Final line search alpha, max atom move = 1 7.84161e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1845 | 0.1845 | 0.1845 | 0.0 | 77.64 Neigh | 0.021352 | 0.021352 | 0.021352 | 0.0 | 8.99 Comm | 0.0085285 | 0.0085285 | 0.0085285 | 0.0 | 3.59 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.12 Other | | 0.0229 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586803 -392.72971 -392.72971 223.16995 -34.344881 41.710262 662.14448 -392.72971 0 586900 -392.73466 -392.73466 -13.224771 -1.0637115 -32.105551 -6.5050519 -392.73466 0 587000 -392.73469 -392.73469 -0.10164402 0.3105275 -0.21121171 -0.40424784 -392.73469 0 587100 -392.73469 -392.73469 -0.0060470572 -0.041672245 -0.1219394 0.14547048 -392.73469 0 587200 -392.73469 -392.73469 -0.072473476 -0.059910874 -0.077212418 -0.080297136 -392.73469 0 587300 -392.73469 -392.73469 -0.069455344 0.063022261 -0.14594865 -0.12543964 -392.73469 0 587375 -392.73469 -392.73469 0.017238026 0.017599424 0.011962182 0.022152473 -392.73469 0 Loop time of 0.379787 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.729708484 -392.734693749 -392.734693749 Force two-norm initial, final = 0.82974 3.93385e-05 Force max component initial, final = 0.797389 2.66734e-05 Final line search alpha, max atom move = 1 2.66734e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30164 | 0.30164 | 0.30164 | 0.0 | 79.42 Neigh | 0.026757 | 0.026757 | 0.026757 | 0.0 | 7.05 Comm | 0.013173 | 0.013173 | 0.013173 | 0.0 | 3.47 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.13 Other | | 0.03765 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587375 -392.71418 -392.71418 63.360078 24.118263 -21.721205 187.68318 -392.71418 0 587400 -392.71456 -392.71456 -2.7420035 -4.9232531 1.7441153 -5.0468728 -392.71456 0 587500 -392.7146 -392.7146 0.58735526 1.5176943 -0.42922246 0.67359395 -392.7146 0 587600 -392.7146 -392.7146 0.049717453 0.21504607 0.096362861 -0.16225658 -392.7146 0 587700 -392.7146 -392.7146 -0.0051704331 -0.017229616 -0.010439566 0.012157883 -392.7146 0 587715 -392.7146 -392.7146 -0.00036904104 -0.00095116236 0.0025901738 -0.0027461346 -392.7146 0 Loop time of 0.221586 on 1 procs for 340 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 = -392.714177329 -392.714597088 -392.714597088 Force two-norm initial, final = 0.237559 1.09197e-05 Force max component initial, final = 0.226103 3.30815e-06 Final line search alpha, max atom move = 1 3.30815e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17636 | 0.17636 | 0.17636 | 0.0 | 79.59 Neigh | 0.014299 | 0.014299 | 0.014299 | 0.0 | 6.45 Comm | 0.0078235 | 0.0078235 | 0.0078235 | 0.0 | 3.53 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.13 Other | | 0.02274 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587715 -392.6488 -392.6488 204.25577 -46.498843 35.912456 623.35371 -392.6488 0 587800 -392.65314 -392.65314 -31.877486 -31.243242 4.4474345 -68.836649 -392.65314 0 587900 -392.65321 -392.65321 -1.2809472 2.0736381 -2.7180882 -3.1983915 -392.65321 0 588000 -392.65321 -392.65321 -0.36069091 -0.2390504 -1.6698934 0.82687112 -392.65321 0 588100 -392.65321 -392.65321 -0.037333599 -0.016414743 0.055573452 -0.15115951 -392.65321 0 588200 -392.65321 -392.65321 -0.027623509 -0.12566253 -0.07643976 0.11923176 -392.65321 0 588300 -392.65321 -392.65321 -0.095482111 -0.12269359 -0.17678319 0.013030449 -392.65321 0 588400 -392.65321 -392.65321 -0.0086440707 -0.059567049 -0.036853619 0.070488456 -392.65321 0 588500 -392.65321 -392.65321 -0.021266036 -0.032064565 -0.01895952 -0.012774024 -392.65321 0 588600 -392.65321 -392.65321 -0.031797649 -0.040536185 -0.015614033 -0.039242729 -392.65321 0 588700 -392.65321 -392.65321 -0.0017278304 0.0042341589 0.0032829538 -0.012700604 -392.65321 0 588800 -392.65321 -392.65321 2.4998375e-05 8.1158013e-05 4.5902274e-05 -5.2065162e-05 -392.65321 0 588900 -392.65321 -392.65321 -5.4729786e-08 1.898436e-07 -2.2222006e-07 -1.318129e-07 -392.65321 0 588963 -392.65321 -392.65321 -1.2471554e-09 7.8666574e-10 -3.4973432e-09 -1.0307887e-09 -392.65321 0 Loop time of 0.804234 on 1 procs for 1248 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.648804754 -392.653208013 -392.653208013 Force two-norm initial, final = 0.782176 5.43914e-12 Force max component initial, final = 0.751042 4.21506e-12 Final line search alpha, max atom move = 1 4.21506e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64827 | 0.64827 | 0.64827 | 0.0 | 80.61 Neigh | 0.043219 | 0.043219 | 0.043219 | 0.0 | 5.37 Comm | 0.028197 | 0.028197 | 0.028197 | 0.0 | 3.51 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.03 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.13 Other | | 0.08325 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588963 -392.59509 -392.59509 156.41584 -86.765809 24.929576 531.08376 -392.59509 0 589000 -392.59809 -392.59809 32.505749 4.6889749 64.097875 28.730396 -392.59809 0 589100 -392.59827 -392.59827 1.3036275 0.84399133 2.5082481 0.55864322 -392.59827 0 589200 -392.59827 -392.59827 0.36092982 -0.11260297 0.55590218 0.63949025 -392.59827 0 589300 -392.59827 -392.59827 0.14381836 0.030551882 0.17650151 0.22440167 -392.59827 0 589400 -392.59827 -392.59827 -0.30100175 -0.096691789 -0.55017182 -0.25614164 -392.59827 0 589500 -392.59827 -392.59827 -0.20494083 -0.15045358 -0.33240414 -0.13196477 -392.59827 0 589600 -392.59827 -392.59827 -0.45726892 -0.77131219 -0.22479934 -0.37569522 -392.59827 0 589700 -392.59827 -392.59827 -0.09397371 -0.10912847 -0.08671648 -0.086076184 -392.59827 0 589800 -392.59827 -392.59827 0.0058806987 -0.0066545864 0.014224695 0.010071988 -392.59827 0 589900 -392.59827 -392.59827 -0.0011010824 -0.0085829732 -0.0023387035 0.0076184293 -392.59827 0 590000 -392.59827 -392.59827 -0.00012399661 -0.00029538935 -0.00010545675 2.8856279e-05 -392.59827 0 590100 -392.59827 -392.59827 -2.3661188e-07 2.1712624e-06 1.9740032e-06 -4.8551012e-06 -392.59827 0 590187 -392.59827 -392.59827 1.1786981e-09 2.6888963e-09 3.0174951e-09 -2.1702973e-09 -392.59827 0 Loop time of 0.774228 on 1 procs for 1224 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.595092915 -392.598267936 -392.598267936 Force two-norm initial, final = 0.673005 6.45501e-12 Force max component initial, final = 0.640097 3.6377e-12 Final line search alpha, max atom move = 1 3.6377e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64302 | 0.64302 | 0.64302 | 0.0 | 83.05 Neigh | 0.021737 | 0.021737 | 0.021737 | 0.0 | 2.81 Comm | 0.026075 | 0.026075 | 0.026075 | 0.0 | 3.37 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.14 Other | | 0.08213 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590187 -392.54711 -392.54711 117.10282 -94.536337 12.746082 433.09871 -392.54711 0 590200 -392.54893 -392.54893 20.96536 21.8117 21.112589 19.971791 -392.54893 0 590300 -392.54926 -392.54926 0.65447363 1.0957977 0.61902526 0.24859799 -392.54926 0 590400 -392.54927 -392.54927 -0.24989344 -0.29787452 -0.12869759 -0.32310822 -392.54927 0 590500 -392.54927 -392.54927 -0.13002957 -0.098540965 -0.13930498 -0.15224276 -392.54927 0 590600 -392.54927 -392.54927 -0.0032945533 -0.0033227659 0.016540316 -0.02310121 -392.54927 0 590645 -392.54927 -392.54927 -0.00032844429 -0.0050333631 0.0013000672 0.002747963 -392.54927 0 Loop time of 0.283907 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.547105768 -392.549266561 -392.549266561 Force two-norm initial, final = 0.554667 1.01358e-05 Force max component initial, final = 0.522139 6.07031e-06 Final line search alpha, max atom move = 1 6.07031e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22766 | 0.22766 | 0.22766 | 0.0 | 80.19 Neigh | 0.017577 | 0.017577 | 0.017577 | 0.0 | 6.19 Comm | 0.0098417 | 0.0098417 | 0.0098417 | 0.0 | 3.47 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.13 Other | | 0.02838 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590645 -392.50608 -392.50608 103.73664 -52.484251 5.1127304 358.58144 -392.50608 0 590700 -392.50757 -392.50757 -1.6384305 -5.0400622 -0.42982107 0.55459173 -392.50757 0 590800 -392.50759 -392.50759 -0.42793806 -0.50543455 -0.35160715 -0.42677247 -392.50759 0 590900 -392.50759 -392.50759 -0.34709377 -0.44185804 -0.067778768 -0.5316445 -392.50759 0 591000 -392.50759 -392.50759 0.034460105 0.012578093 0.031151279 0.059650943 -392.50759 0 591100 -392.50759 -392.50759 -0.017135589 -0.1493207 0.063248697 0.034665236 -392.50759 0 591200 -392.50759 -392.50759 4.7874536e-05 -0.0003172945 -5.1641076e-05 0.00051255918 -392.50759 0 591300 -392.50759 -392.50759 5.65793e-07 1.5692308e-06 5.9045346e-06 -5.7763864e-06 -392.50759 0 591400 -392.50759 -392.50759 -1.9717481e-09 -4.2540583e-09 1.7095888e-09 -3.3707749e-09 -392.50759 0 591432 -392.50759 -392.50759 -9.3662356e-11 -3.4958229e-09 8.1984664e-09 -4.9836305e-09 -392.50759 0 Loop time of 0.548149 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.506077262 -392.507592049 -392.507592049 Force two-norm initial, final = 0.454143 1.31309e-11 Force max component initial, final = 0.432393 9.88783e-12 Final line search alpha, max atom move = 1 9.88783e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4491 | 0.4491 | 0.4491 | 0.0 | 81.93 Neigh | 0.020781 | 0.020781 | 0.020781 | 0.0 | 3.79 Comm | 0.018755 | 0.018755 | 0.018755 | 0.0 | 3.42 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.13 Other | | 0.05862 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591432 -392.47408 -392.47408 91.166054 -12.971785 1.4261186 285.04383 -392.47408 0 591500 -392.47503 -392.47503 -1.572336 2.5965005 -0.71498392 -6.5985246 -392.47503 0 591600 -392.47505 -392.47505 -0.12715021 1.8987874 -1.3397641 -0.94047395 -392.47505 0 591700 -392.47505 -392.47505 0.023537868 -0.41000854 0.52119815 -0.040575997 -392.47505 0 591763 -392.47505 -392.47505 -0.001934161 0.026258717 -0.012020129 -0.020041071 -392.47505 0 Loop time of 0.209136 on 1 procs for 331 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 = -392.474080545 -392.475052489 -392.475052489 Force two-norm initial, final = 0.357777 4.40399e-05 Force max component initial, final = 0.343784 3.1676e-05 Final line search alpha, max atom move = 1 3.1676e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16676 | 0.16676 | 0.16676 | 0.0 | 79.74 Neigh | 0.014009 | 0.014009 | 0.014009 | 0.0 | 6.70 Comm | 0.0073714 | 0.0073714 | 0.0073714 | 0.0 | 3.52 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.04 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.14 Other | | 0.02063 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591763 -392.45209 -392.45209 69.976945 4.8777371 -0.013856399 205.06695 -392.45209 0 591800 -392.45257 -392.45257 -9.7341813 -33.139886 4.5942602 -0.65691762 -392.45257 0 591900 -392.4526 -392.4526 0.76814095 0.20735904 -0.20100176 2.2980656 -392.4526 0 592000 -392.4526 -392.4526 0.22572327 0.30785342 0.28104666 0.088269725 -392.4526 0 592100 -392.4526 -392.4526 0.2440343 0.59694035 -0.044492083 0.17965464 -392.4526 0 592200 -392.4526 -392.4526 -0.00012838299 -0.00062521055 7.3746357e-05 0.00016631523 -392.4526 0 592300 -392.4526 -392.4526 -9.3419978e-06 -5.3663246e-05 -8.6450457e-05 0.00011208771 -392.4526 0 592400 -392.4526 -392.4526 3.4569407e-06 1.0708639e-05 -4.9400463e-06 4.6022298e-06 -392.4526 0 592500 -392.4526 -392.4526 -5.1326545e-08 -3.1621767e-07 -1.3704304e-07 2.9928107e-07 -392.4526 0 592521 -392.4526 -392.4526 6.3041139e-08 8.3631294e-08 5.9421591e-08 4.6070533e-08 -392.4526 0 Loop time of 0.484705 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.4520901 -392.452595996 -392.452595996 Force two-norm initial, final = 0.256985 1.40414e-10 Force max component initial, final = 0.247368 1.00896e-10 Final line search alpha, max atom move = 1 1.00896e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40481 | 0.40481 | 0.40481 | 0.0 | 83.52 Neigh | 0.011748 | 0.011748 | 0.011748 | 0.0 | 2.42 Comm | 0.01607 | 0.01607 | 0.01607 | 0.0 | 3.32 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.14 Other | | 0.05126 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13127 ave 13127 max 13127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13127 Ave neighs/atom = 113.164 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592521 -392.44005 -392.44005 39.641487 0.92969398 -0.88500375 118.87977 -392.44005 0 592600 -392.44022 -392.44022 1.5826805 1.376816 1.5827221 1.7885035 -392.44022 0 592700 -392.44022 -392.44022 0.40813433 0.51809141 0.46649621 0.23981536 -392.44022 0 592800 -392.44022 -392.44022 -0.340073 -0.25239306 -0.26113168 -0.50669425 -392.44022 0 592900 -392.44022 -392.44022 0.33115592 0.49231237 0.23472503 0.26643035 -392.44022 0 593000 -392.44022 -392.44022 0.0083430988 -0.043456693 0.084392187 -0.015906198 -392.44022 0 593096 -392.44022 -392.44022 0.0023079664 0.0056182097 0.0020196059 -0.00071391654 -392.44022 0 Loop time of 0.413095 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.440050351 -392.440219114 -392.440219114 Force two-norm initial, final = 0.148688 9.82724e-06 Force max component initial, final = 0.143421 6.77857e-06 Final line search alpha, max atom move = 1 6.77857e-06 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34314 | 0.34314 | 0.34314 | 0.0 | 83.06 Neigh | 0.0096743 | 0.0096743 | 0.0096743 | 0.0 | 2.34 Comm | 0.013847 | 0.013847 | 0.013847 | 0.0 | 3.35 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.14 Other | | 0.04576 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13123 ave 13123 max 13123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13123 Ave neighs/atom = 113.129 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593096 -392.43741 -392.43741 9.9613403 -1.1045622 -2.2654296 33.254013 -392.43741 0 593100 -392.43742 -392.43742 -17.221965 -36.035472 -34.048242 18.417818 -392.43742 0 593200 -392.43743 -392.43743 -1.0412229 -0.81291171 -0.50529831 -1.8054586 -392.43743 0 593300 -392.43743 -392.43743 -0.11207483 -0.030043587 -0.39722661 0.091045702 -392.43743 0 593400 -392.43743 -392.43743 -0.060158209 -0.10335786 -0.081315303 0.0041985395 -392.43743 0 593500 -392.43743 -392.43743 -0.0054823829 -0.0079384631 0.079608307 -0.088116992 -392.43743 0 593600 -392.43743 -392.43743 -0.00010138778 -0.00054997761 0.0014124528 -0.0011666385 -392.43743 0 593700 -392.43743 -392.43743 -9.311673e-06 -1.7585437e-05 5.7037302e-06 -1.6053312e-05 -392.43743 0 593800 -392.43743 -392.43743 5.973955e-10 1.2715832e-06 -5.777846e-07 -6.9200637e-07 -392.43743 0 593900 -392.43743 -392.43743 -1.7287413e-09 -2.7554461e-09 -4.0489237e-09 1.6181458e-09 -392.43743 0 593944 -392.43743 -392.43743 4.6476759e-10 -2.9510428e-09 5.4149528e-09 -1.0696072e-09 -392.43743 0 Loop time of 0.528996 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.437414696 -392.437429864 -392.437429864 Force two-norm initial, final = 0.0417969 8.12734e-12 Force max component initial, final = 0.0401221 6.53348e-12 Final line search alpha, max atom move = 1 6.53348e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4507 | 0.4507 | 0.4507 | 0.0 | 85.20 Neigh | 0.0031779 | 0.0031779 | 0.0031779 | 0.0 | 0.60 Comm | 0.017195 | 0.017195 | 0.017195 | 0.0 | 3.25 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.14 Other | | 0.05703 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13108 ave 13108 max 13108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13108 Ave neighs/atom = 113 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593944 -392.44406 -392.44406 -15.226401 7.8815737 -3.9499723 -49.610805 -392.44406 0 594000 -392.4441 -392.4441 0.022660779 0.1067511 0.25799571 -0.29676447 -392.4441 0 594100 -392.4441 -392.4441 0.19670136 0.53757029 0.058704187 -0.0061704069 -392.4441 0 594200 -392.4441 -392.4441 -0.047714607 -0.47059626 0.045339214 0.28211323 -392.4441 0 594300 -392.4441 -392.4441 -0.066405112 -0.61581181 -0.2130749 0.62967138 -392.4441 0 594400 -392.4441 -392.4441 -0.03279601 0.063935511 -0.10318866 -0.059134881 -392.4441 0 594500 -392.4441 -392.4441 -0.086270362 -0.099750946 -0.10739828 -0.051661855 -392.4441 0 594600 -392.4441 -392.4441 -0.0073928146 -0.012121635 -0.0091759527 -0.00088085631 -392.4441 0 594700 -392.4441 -392.4441 0.00026288494 -0.0025401532 0.0019377437 0.0013910643 -392.4441 0 594774 -392.4441 -392.4441 -2.2554084e-06 -3.5504278e-06 -2.898831e-06 -3.1696649e-07 -392.4441 0 Loop time of 0.511508 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.4440551 -392.444101768 -392.444101768 Force two-norm initial, final = 0.0644797 2.98694e-08 Force max component initial, final = 0.0598583 9.63239e-09 Final line search alpha, max atom move = 1 9.63239e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43585 | 0.43585 | 0.43585 | 0.0 | 85.21 Neigh | 0.003912 | 0.003912 | 0.003912 | 0.0 | 0.76 Comm | 0.016479 | 0.016479 | 0.016479 | 0.0 | 3.22 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.14 Other | | 0.05443 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13105 ave 13105 max 13105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13105 Ave neighs/atom = 112.974 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594774 -392.46042 -392.46042 -48.15212 -0.77512149 -5.400346 -138.28089 -392.46042 0 594800 -392.46067 -392.46067 -7.699131 -13.10924 16.479725 -26.467878 -392.46067 0 594900 -392.46069 -392.46069 -0.31874584 -1.6509032 1.6063866 -0.91172095 -392.46069 0 595000 -392.4607 -392.4607 0.48586791 -0.020783824 0.74372707 0.73466049 -392.4607 0 595100 -392.4607 -392.4607 0.18764603 0.14891511 0.086671 0.32735197 -392.4607 0 595200 -392.4607 -392.4607 0.013979466 0.024144214 -0.013273393 0.031067576 -392.4607 0 595300 -392.4607 -392.4607 0.0010494213 0.00065666899 0.0019887547 0.00050284019 -392.4607 0 595400 -392.4607 -392.4607 1.2563773e-05 7.6476233e-05 -1.0940264e-05 -2.784465e-05 -392.4607 0 595500 -392.4607 -392.4607 3.4054842e-08 1.0336723e-06 -1.4478904e-06 5.1638259e-07 -392.4607 0 595580 -392.4607 -392.4607 6.2979749e-09 3.292908e-09 1.3923402e-08 1.6776145e-09 -392.4607 0 Loop time of 0.532466 on 1 procs for 806 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 = -392.460422667 -392.460696944 -392.460696944 Force two-norm initial, final = 0.174379 1.78285e-11 Force max component initial, final = 0.166838 1.67971e-11 Final line search alpha, max atom move = 1 1.67971e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44632 | 0.44632 | 0.44632 | 0.0 | 83.82 Neigh | 0.010836 | 0.010836 | 0.010836 | 0.0 | 2.04 Comm | 0.017604 | 0.017604 | 0.017604 | 0.0 | 3.31 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.15 Other | | 0.05678 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13113 ave 13113 max 13113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13113 Ave neighs/atom = 113.043 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595580 -392.487 -392.487 -75.878705 2.6274581 -6.7527584 -223.51081 -392.487 0 595600 -392.48761 -392.48761 -1.5506388 49.679462 -46.471442 -7.8599364 -392.48761 0 595700 -392.48768 -392.48768 0.064856552 -0.25268562 0.43787086 0.0093844253 -392.48768 0 595800 -392.48768 -392.48768 -0.95344471 -1.0086161 -1.5024191 -0.34929894 -392.48768 0 595900 -392.48768 -392.48768 -0.08332577 -0.063353442 -0.1558189 -0.030804964 -392.48768 0 596000 -392.48768 -392.48768 0.048875731 0.14987889 -0.11779709 0.1145454 -392.48768 0 596091 -392.48768 -392.48768 0.00083387456 0.0020605507 -0.0043193431 0.0047604161 -392.48768 0 Loop time of 0.331619 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.487002506 -392.487680121 -392.487680121 Force two-norm initial, final = 0.280869 8.1644e-06 Force max component initial, final = 0.269643 5.74303e-06 Final line search alpha, max atom move = 1 5.74303e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27234 | 0.27234 | 0.27234 | 0.0 | 82.12 Neigh | 0.013319 | 0.013319 | 0.013319 | 0.0 | 4.02 Comm | 0.011196 | 0.011196 | 0.011196 | 0.0 | 3.38 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.14 Other | | 0.03422 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596091 -392.52358 -392.52358 -93.811286 28.113121 -9.0701586 -300.47682 -392.52358 0 596100 -392.52444 -392.52444 -41.746424 -2.2316494 -31.747404 -91.260217 -392.52444 0 596200 -392.52476 -392.52476 -0.41216066 -0.32673587 -0.97867127 0.068925168 -392.52476 0 596300 -392.52477 -392.52477 -0.15525824 -1.3718767 0.7223037 0.18379829 -392.52477 0 596400 -392.52477 -392.52477 0.14506775 0.16320969 0.17714979 0.094843767 -392.52477 0 596500 -392.52477 -392.52477 -0.0034399362 -0.0046070329 -0.0015801902 -0.0041325856 -392.52477 0 596600 -392.52477 -392.52477 -4.5880003e-05 -4.5950342e-05 -9.503128e-05 3.3416139e-06 -392.52477 0 596700 -392.52477 -392.52477 1.5814039e-06 1.1558383e-05 -8.045776e-06 1.2316048e-06 -392.52477 0 596800 -392.52477 -392.52477 -1.7435235e-09 6.5588452e-09 3.9651414e-09 -1.5754557e-08 -392.52477 0 596900 -392.52477 -392.52477 -4.7865133e-09 -9.6881184e-09 -1.1613817e-09 -3.5100398e-09 -392.52477 0 596910 -392.52477 -392.52477 -1.3939088e-09 -1.0830291e-09 -2.5129957e-09 -5.8570163e-10 -392.52477 0 Loop time of 0.553106 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.52357714 -392.524768793 -392.524768793 Force two-norm initial, final = 0.378465 3.78013e-12 Force max component initial, final = 0.362439 3.03065e-12 Final line search alpha, max atom move = 1 3.03065e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45034 | 0.45034 | 0.45034 | 0.0 | 81.42 Neigh | 0.024821 | 0.024821 | 0.024821 | 0.0 | 4.49 Comm | 0.018925 | 0.018925 | 0.018925 | 0.0 | 3.42 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.03 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.13 Other | | 0.0581 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596910 -392.56891 -392.56891 -103.5742 70.61921 -13.678922 -367.66287 -392.56891 0 597000 -392.57066 -392.57066 -4.2721548 -3.893808 -4.1763253 -4.7463311 -392.57066 0 597100 -392.57067 -392.57067 0.33834865 1.5902873 -0.38650634 -0.18873501 -392.57067 0 597200 -392.57067 -392.57067 -0.23559726 -0.48274817 -1.1067441 0.88270048 -392.57067 0 597300 -392.57067 -392.57067 -0.076903288 -0.10577332 -0.041731632 -0.083204909 -392.57067 0 597319 -392.57067 -392.57067 -0.0040464512 -0.0080944247 0.003281455 -0.0073263839 -392.57067 0 Loop time of 0.286042 on 1 procs for 409 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.568909656 -392.570670849 -392.570670849 Force two-norm initial, final = 0.46861 1.53213e-05 Force max component initial, final = 0.443396 9.75859e-06 Final line search alpha, max atom move = 1 9.75859e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22515 | 0.22515 | 0.22515 | 0.0 | 78.71 Neigh | 0.021991 | 0.021991 | 0.021991 | 0.0 | 7.69 Comm | 0.010161 | 0.010161 | 0.010161 | 0.0 | 3.55 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.13 Other | | 0.0283 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597319 -392.6211 -392.6211 -115.9966 101.87368 -19.51431 -430.34918 -392.6211 0 597400 -392.62349 -392.62349 -23.893485 -22.74546 -17.084181 -31.850816 -392.62349 0 597500 -392.62352 -392.62352 0.14985695 0.13834435 -0.097323452 0.40854997 -392.62352 0 597600 -392.62352 -392.62352 0.0001803367 -0.044046024 0.22377696 -0.17918992 -392.62352 0 597700 -392.62352 -392.62352 0.036320657 0.036492323 0.037111476 0.035358172 -392.62352 0 597800 -392.62352 -392.62352 7.1130452e-05 -0.00043070401 0.00011581222 0.00052828315 -392.62352 0 597900 -392.62352 -392.62352 1.2157886e-05 8.3932605e-06 2.0081976e-05 7.9984215e-06 -392.62352 0 597916 -392.62352 -392.62352 5.5856901e-06 -1.6586698e-05 7.74759e-07 3.256901e-05 -392.62352 0 Loop time of 0.38919 on 1 procs for 597 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.621095492 -392.623522107 -392.623522107 Force two-norm initial, final = 0.55291 4.45992e-08 Force max component initial, final = 0.518887 3.92746e-08 Final line search alpha, max atom move = 1 3.92746e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31242 | 0.31242 | 0.31242 | 0.0 | 80.27 Neigh | 0.024236 | 0.024236 | 0.024236 | 0.0 | 6.23 Comm | 0.01334 | 0.01334 | 0.01334 | 0.0 | 3.43 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.13 Other | | 0.0386 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597916 -392.6793 -392.6793 -158.3999 67.743956 -30.472297 -512.47137 -392.6793 0 598000 -392.68273 -392.68273 -0.85272115 2.8538886 -5.1435937 -0.26845832 -392.68273 0 598100 -392.68278 -392.68278 -1.5337727 -2.707492 -0.43397968 -1.4598463 -392.68278 0 598200 -392.68278 -392.68278 0.3102516 -0.18425038 0.64377836 0.47122681 -392.68278 0 598300 -392.68278 -392.68278 0.058007363 0.0077173017 0.080859598 0.085445191 -392.68278 0 598400 -392.68278 -392.68278 -0.0045006838 -0.024264457 -0.015052075 0.02581448 -392.68278 0 598500 -392.68278 -392.68278 -0.0001000313 -0.00010499513 -0.00010365844 -9.1440327e-05 -392.68278 0 598558 -392.68278 -392.68278 -6.1333993e-06 -6.4626268e-06 -5.5386893e-06 -6.3988817e-06 -392.68278 0 Loop time of 0.429781 on 1 procs for 642 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 = -392.679296779 -392.682781743 -392.682781743 Force two-norm initial, final = 0.646788 1.94061e-08 Force max component initial, final = 0.617759 7.78662e-09 Final line search alpha, max atom move = 1 7.78662e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35103 | 0.35103 | 0.35103 | 0.0 | 81.68 Neigh | 0.018988 | 0.018988 | 0.018988 | 0.0 | 4.42 Comm | 0.014517 | 0.014517 | 0.014517 | 0.0 | 3.38 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.13 Other | | 0.0446 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598558 -392.74455 -392.74455 -199.40767 31.145627 -37.250626 -592.11802 -392.74455 0 598600 -392.74881 -392.74881 47.986218 87.923608 118.52735 -62.4923 -392.74881 0 598700 -392.7491 -392.7491 -0.82813199 -3.9325412 -0.67398937 2.1221346 -392.7491 0 598800 -392.74911 -392.74911 0.67667449 2.9523745 -1.8814735 0.95912243 -392.74911 0 598900 -392.74911 -392.74911 -0.26688153 -0.10087346 0.074208736 -0.77397988 -392.74911 0 599000 -392.74911 -392.74911 -0.54656547 -0.54961423 -0.71891457 -0.3711676 -392.74911 0 599100 -392.74911 -392.74911 -7.8850157e-05 -0.0027239833 0.00067666749 0.0018107653 -392.74911 0 599200 -392.74911 -392.74911 0.00010146226 8.5025194e-05 0.0001182942 0.00010106738 -392.74911 0 599300 -392.74911 -392.74911 1.7259949e-06 1.7219964e-06 1.6574431e-06 1.7985454e-06 -392.74911 0 599342 -392.74911 -392.74911 -3.452454e-08 1.5165702e-08 2.8338387e-08 -1.4707771e-07 -392.74911 0 Loop time of 0.523549 on 1 procs for 784 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.744550575 -392.749112029 -392.749112029 Force two-norm initial, final = 0.74106 1.8312e-10 Force max component initial, final = 0.713544 1.77262e-10 Final line search alpha, max atom move = 1 1.77262e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42081 | 0.42081 | 0.42081 | 0.0 | 80.38 Neigh | 0.031038 | 0.031038 | 0.031038 | 0.0 | 5.93 Comm | 0.018034 | 0.018034 | 0.018034 | 0.0 | 3.44 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.12 Other | | 0.05287 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599342 -392.81626 -392.81626 -221.53435 13.180743 -36.048305 -641.73548 -392.81626 0 599400 -392.82133 -392.82133 -2.6891062 -10.070084 -4.7527244 6.7554895 -392.82133 0 599500 -392.82148 -392.82148 -0.13734173 -0.095039665 -0.16495005 -0.15203547 -392.82148 0 599600 -392.82148 -392.82148 -0.26899423 0.33766074 -0.86837145 -0.276272 -392.82148 0 599700 -392.82148 -392.82148 0.27288126 0.26111948 0.26305763 0.29446667 -392.82148 0 599769 -392.82148 -392.82148 0.028556761 0.019194166 0.0048322521 0.061643864 -392.82148 0 Loop time of 0.275455 on 1 procs for 427 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.816262358 -392.821480883 -392.821480883 Force two-norm initial, final = 0.801053 8.75512e-05 Force max component initial, final = 0.773043 7.42684e-05 Final line search alpha, max atom move = 1 7.42684e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21914 | 0.21914 | 0.21914 | 0.0 | 79.55 Neigh | 0.019506 | 0.019506 | 0.019506 | 0.0 | 7.08 Comm | 0.0095675 | 0.0095675 | 0.0095675 | 0.0 | 3.47 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.14 Other | | 0.0268 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 61 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599769 -392.89133 -392.89133 -218.94054 8.5943117 -23.228845 -642.18707 -392.89133 0 599800 -392.89618 -392.89618 -79.537927 -120.53933 -62.152328 -55.922123 -392.89618 0 599900 -392.89646 -392.89646 -5.9249459 -9.3357298 -12.276884 3.8377764 -392.89646 0 600000 -392.89646 -392.89646 -1.5830759 0.2081645 -2.0577634 -2.8996288 -392.89646 0 600100 -392.89646 -392.89646 -0.42504115 -1.3345602 0.43053055 -0.3710938 -392.89646 0 600200 -392.89646 -392.89646 0.094668771 0.070628834 0.026082679 0.1872948 -392.89646 0 600300 -392.89646 -392.89646 0.1059637 0.11338903 0.23683604 -0.032333974 -392.89646 0 600400 -392.89646 -392.89646 0.041144503 0.081183913 0.068774059 -0.026524463 -392.89646 0 600492 -392.89646 -392.89646 -0.032925032 -0.027101896 -0.060043971 -0.01162923 -392.89646 0 Loop time of 0.468846 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.891327935 -392.896459906 -392.896459906 Force two-norm initial, final = 0.800747 8.40768e-05 Force max component initial, final = 0.773278 7.22752e-05 Final line search alpha, max atom move = 1 7.22752e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37713 | 0.37713 | 0.37713 | 0.0 | 80.44 Neigh | 0.028702 | 0.028702 | 0.028702 | 0.0 | 6.12 Comm | 0.016077 | 0.016077 | 0.016077 | 0.0 | 3.43 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.04622 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13186 Ave neighs/atom = 113.672 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600492 -392.96381 -392.96381 -189.88772 10.43732 2.5793954 -582.67987 -392.96381 0 600500 -392.96682 -392.96682 86.980918 135.64111 44.324553 80.97709 -392.96682 0 600600 -392.96799 -392.96799 -4.177253 0.78138058 -0.8109596 -12.50218 -392.96799 0 600700 -392.96801 -392.96801 -0.1676631 -1.4641686 0.81056913 0.15061018 -392.96801 0 600800 -392.96801 -392.96801 -0.0026141353 0.021409043 0.01680518 -0.04605663 -392.96801 0 600822 -392.96801 -392.96801 0.099711935 0.071473065 0.11808719 0.10957555 -392.96801 0 Loop time of 0.229539 on 1 procs for 330 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 = -392.963806183 -392.968005887 -392.968005887 Force two-norm initial, final = 0.726814 0.000213934 Force max component initial, final = 0.701366 0.000142098 Final line search alpha, max atom move = 1 0.000142098 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1738 | 0.1738 | 0.1738 | 0.0 | 75.72 Neigh | 0.025353 | 0.025353 | 0.025353 | 0.0 | 11.05 Comm | 0.0084143 | 0.0084143 | 0.0084143 | 0.0 | 3.67 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.11 Other | | 0.02164 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600822 -393.02602 -393.02602 -148.81604 -6.127481 30.424252 -470.74489 -393.02602 0 600900 -393.02877 -393.02877 1.212366 9.4702888 -17.119478 11.286287 -393.02877 0 601000 -393.02881 -393.02881 -0.2537198 1.2415514 -5.8137856 3.8110747 -393.02881 0 601100 -393.02881 -393.02881 0.11604361 -0.44844261 0.32573892 0.47083454 -393.02881 0 601200 -393.02881 -393.02881 0.048297403 -0.0090455655 0.067372173 0.086565601 -393.02881 0 601300 -393.02881 -393.02881 0.025970261 0.0086423344 0.041096639 0.028171811 -393.02881 0 601400 -393.02881 -393.02881 -0.00019512441 1.5560268e-05 0.00050339275 -0.0011043262 -393.02881 0 601486 -393.02881 -393.02881 -0.00058395185 -0.0010065623 -0.00071865501 -2.6638293e-05 -393.02881 0 Loop time of 0.454443 on 1 procs for 664 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026021812 -393.028806523 -393.028806523 Force two-norm initial, final = 0.589501 1.49727e-06 Force max component initial, final = 0.566466 1.21081e-06 Final line search alpha, max atom move = 1 1.21081e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36459 | 0.36459 | 0.36459 | 0.0 | 80.23 Neigh | 0.026899 | 0.026899 | 0.026899 | 0.0 | 5.92 Comm | 0.015824 | 0.015824 | 0.015824 | 0.0 | 3.48 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.13 Other | | 0.04643 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601486 -393.07147 -393.07147 -112.13213 -58.819862 50.138058 -327.71459 -393.07147 0 601500 -393.0727 -393.0727 -4.9167006 14.495748 1.4882835 -30.734133 -393.0727 0 601600 -393.07287 -393.07287 -3.2777083 -2.0940843 -4.2701847 -3.4688561 -393.07287 0 601700 -393.07289 -393.07289 0.18973025 0.68172649 0.39981158 -0.51234732 -393.07289 0 601800 -393.07289 -393.07289 0.25072913 1.1442373 -0.094866756 -0.29718317 -393.07289 0 601900 -393.07289 -393.07289 0.36140366 0.20487005 0.43936189 0.43997903 -393.07289 0 602000 -393.07289 -393.07289 0.18723492 0.14757006 0.13470636 0.27942834 -393.07289 0 602100 -393.07289 -393.07289 0.0059827596 0.012844284 0.0026333426 0.0024706519 -393.07289 0 602200 -393.07289 -393.07289 0.027004054 0.042427511 0.079585974 -0.041001322 -393.07289 0 602279 -393.07289 -393.07289 -0.00070533771 -0.00042266987 -0.0010865716 -0.00060677167 -393.07289 0 Loop time of 0.535698 on 1 procs for 793 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.071469778 -393.072889448 -393.072889448 Force two-norm initial, final = 0.421507 1.91131e-06 Force max component initial, final = 0.39427 1.30693e-06 Final line search alpha, max atom move = 1 1.30693e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43205 | 0.43205 | 0.43205 | 0.0 | 80.65 Neigh | 0.029675 | 0.029675 | 0.029675 | 0.0 | 5.54 Comm | 0.018379 | 0.018379 | 0.018379 | 0.0 | 3.43 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.13 Other | | 0.05472 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13209 ave 13209 max 13209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13209 Ave neighs/atom = 113.871 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602279 -393.09674 -393.09674 -68.590883 -112.62687 73.102669 -166.24845 -393.09674 0 602300 -393.09712 -393.09712 3.737454 -2.9181169 3.0226719 11.107807 -393.09712 0 602400 -393.09718 -393.09718 -0.71071361 -0.64979697 -1.1741288 -0.30821507 -393.09718 0 602500 -393.09718 -393.09718 0.28294197 0.36318513 0.45028746 0.035353313 -393.09718 0 602600 -393.09718 -393.09718 0.053745578 0.017516683 -0.015416662 0.15913671 -393.09718 0 602700 -393.09718 -393.09718 -0.10610023 -0.38615144 -0.0068439008 0.074694652 -393.09718 0 602800 -393.09718 -393.09718 -0.031372805 -0.035418607 -0.00089150181 -0.057808307 -393.09718 0 602900 -393.09718 -393.09718 0.053191443 0.089852212 0.039070351 0.030651768 -393.09718 0 603000 -393.09718 -393.09718 0.00019994381 -0.0027313743 0.0045849983 -0.0012537926 -393.09718 0 603100 -393.09718 -393.09718 2.2604495e-05 2.4607105e-05 0.00012260622 -7.9399837e-05 -393.09718 0 603184 -393.09718 -393.09718 -1.5655783e-07 1.2962707e-07 -2.5518992e-07 -3.4411065e-07 -393.09718 0 Loop time of 0.578591 on 1 procs for 905 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.096742391 -393.097176253 -393.097176253 Force two-norm initial, final = 0.265305 2.47896e-09 Force max component initial, final = 0.199982 5.6751e-10 Final line search alpha, max atom move = 1 5.6751e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48348 | 0.48348 | 0.48348 | 0.0 | 83.56 Neigh | 0.014811 | 0.014811 | 0.014811 | 0.0 | 2.56 Comm | 0.019002 | 0.019002 | 0.019002 | 0.0 | 3.28 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.13 Other | | 0.06036 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603184 -393.1011 -393.1011 -14.336087 -142.15541 104.83196 -5.6848069 -393.1011 0 603200 -393.10115 -393.10115 -6.3472021 -7.9498219 0.95983586 -12.05162 -393.10115 0 603300 -393.10115 -393.10115 -0.13490465 -0.87223194 -0.069279677 0.53679768 -393.10115 0 603400 -393.10115 -393.10115 -0.029284469 -0.026681451 -0.019555727 -0.041616231 -393.10115 0 603500 -393.10115 -393.10115 -0.01166313 -0.010813304 -0.021619983 -0.0025561037 -393.10115 0 603600 -393.10115 -393.10115 -5.6247497e-06 -7.4501937e-05 -3.6596439e-05 9.4224128e-05 -393.10115 0 603700 -393.10115 -393.10115 1.3071296e-07 1.3124255e-07 1.3039585e-07 1.3050049e-07 -393.10115 0 603800 -393.10115 -393.10115 2.945262e-09 -9.9361674e-09 -1.9694067e-08 3.8466021e-08 -393.10115 0 603804 -393.10115 -393.10115 -1.853295e-08 -1.3698707e-08 1.6094531e-09 -4.3509597e-08 -393.10115 0 Loop time of 0.385924 on 1 procs for 620 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 = -393.101101572 -393.101153877 -393.101153877 Force two-norm initial, final = 0.213206 5.50044e-11 Force max component initial, final = 0.170985 5.23323e-11 Final line search alpha, max atom move = 1 5.23323e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32909 | 0.32909 | 0.32909 | 0.0 | 85.27 Neigh | 0.0031903 | 0.0031903 | 0.0031903 | 0.0 | 0.83 Comm | 0.012429 | 0.012429 | 0.012429 | 0.0 | 3.22 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.14 Other | | 0.04055 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603804 -393.08661 -393.08661 22.339137 -180.33127 128.86411 118.48457 -393.08661 0 603900 -393.08684 -393.08684 -0.61803665 -0.75579007 -1.264711 0.16639108 -393.08684 0 604000 -393.08684 -393.08684 0.048761266 0.12292234 -0.0027666046 0.026128065 -393.08684 0 604083 -393.08684 -393.08684 -0.011538392 -0.025089577 -0.00050283577 -0.0090227627 -393.08684 0 Loop time of 0.169268 on 1 procs for 279 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 = -393.08661386 -393.086842994 -393.086842994 Force two-norm initial, final = 0.305281 5.293e-05 Force max component initial, final = 0.216899 3.01866e-05 Final line search alpha, max atom move = 1 3.01866e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14117 | 0.14117 | 0.14117 | 0.0 | 83.40 Neigh | 0.0052829 | 0.0052829 | 0.0052829 | 0.0 | 3.12 Comm | 0.0056386 | 0.0056386 | 0.0056386 | 0.0 | 3.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.15 Other | | 0.01689 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604083 -393.05734 -393.05734 60.007353 -187.56707 147.66544 219.92369 -393.05734 0 604100 -393.05794 -393.05794 0.46504497 0.88919173 -16.650792 17.156735 -393.05794 0 604200 -393.05802 -393.05802 -0.35019988 -0.015959019 0.25015518 -1.2847958 -393.05802 0 604300 -393.05802 -393.05802 -0.0049882865 -0.38396399 0.71739712 -0.34839799 -393.05802 0 604400 -393.05802 -393.05802 0.00060548859 -0.0098391609 -0.016693735 0.028349362 -393.05802 0 604500 -393.05802 -393.05802 0.0073197338 0.0072953819 0.0072373306 0.0074264888 -393.05802 0 604600 -393.05802 -393.05802 -7.1749833e-05 -6.9965988e-05 -0.00010736289 -3.7920617e-05 -393.05802 0 604700 -393.05802 -393.05802 -6.3260286e-07 -6.3714013e-07 -6.3391441e-07 -6.2675403e-07 -393.05802 0 604790 -393.05802 -393.05802 -2.270529e-08 5.274222e-09 -2.6703348e-08 -4.6686744e-08 -393.05802 0 Loop time of 0.44771 on 1 procs for 707 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.05733669 -393.058021611 -393.058021611 Force two-norm initial, final = 0.398637 6.71018e-11 Force max component initial, final = 0.264528 5.61493e-11 Final line search alpha, max atom move = 1 5.61493e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37636 | 0.37636 | 0.37636 | 0.0 | 84.06 Neigh | 0.0093279 | 0.0093279 | 0.0093279 | 0.0 | 2.08 Comm | 0.014649 | 0.014649 | 0.014649 | 0.0 | 3.27 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.13 Other | | 0.04668 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604790 -393.01915 -393.01915 96.933875 -162.94416 158.5296 295.21619 -393.01915 0 604800 -393.02005 -393.02005 -173.62465 -114.10563 -273.64363 -133.1247 -393.02005 0 604900 -393.02029 -393.02029 2.472731 4.9995701 -1.73712 4.1557427 -393.02029 0 605000 -393.02029 -393.02029 0.87578358 1.7038948 1.0108309 -0.087374947 -393.02029 0 605100 -393.02029 -393.02029 0.24749424 -0.23018985 0.44460592 0.52806665 -393.02029 0 605200 -393.02029 -393.02029 0.039205282 0.37261635 -0.32461374 0.069613238 -393.02029 0 605300 -393.02029 -393.02029 -0.074173562 -0.14974687 -0.14907293 0.076299118 -393.02029 0 605400 -393.02029 -393.02029 0.025715292 0.023146801 0.007421558 0.046577517 -393.02029 0 605500 -393.02029 -393.02029 0.0051159109 0.0055926779 0.0080003685 0.0017546861 -393.02029 0 605557 -393.02029 -393.02029 -0.0017956193 0.0026341936 -0.0055063179 -0.0025147335 -393.02029 0 Loop time of 0.516015 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.019147494 -393.020294958 -393.020294958 Force two-norm initial, final = 0.460679 8.19509e-06 Force max component initial, final = 0.355119 6.62334e-06 Final line search alpha, max atom move = 1 6.62334e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4244 | 0.4244 | 0.4244 | 0.0 | 82.25 Neigh | 0.019181 | 0.019181 | 0.019181 | 0.0 | 3.72 Comm | 0.017282 | 0.017282 | 0.017282 | 0.0 | 3.35 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.17 Other | | 0.05411 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605557 -392.97759 -392.97759 107.73471 -151.36863 150.51708 324.05567 -392.97759 0 605600 -392.97887 -392.97887 -13.671222 -37.102494 -32.716786 28.805615 -392.97887 0 605700 -392.97892 -392.97892 -0.84505381 -2.2806141 -0.067662499 -0.18688481 -392.97892 0 605800 -392.97893 -392.97893 0.015344711 -0.37689054 -0.21199342 0.6349181 -392.97893 0 605900 -392.97893 -392.97893 -0.00027312578 -0.021248741 0.025434487 -0.0050051236 -392.97893 0 606000 -392.97893 -392.97893 -5.5114087e-05 0.0012220138 -0.00047712687 -0.00091022921 -392.97893 0 606100 -392.97893 -392.97893 -0.00029692427 -0.003993963 -0.00046049356 0.0035636838 -392.97893 0 606200 -392.97893 -392.97893 -0.00031943627 -0.00027866408 -0.00032860216 -0.00035104257 -392.97893 0 606300 -392.97893 -392.97893 3.7446618e-06 -1.0927154e-05 -9.4177718e-06 3.1578911e-05 -392.97893 0 606400 -392.97893 -392.97893 -9.3290386e-09 -8.8414969e-09 -1.2824683e-08 -6.3209362e-09 -392.97893 0 606410 -392.97893 -392.97893 -9.9672643e-09 -8.7982287e-09 -1.4970502e-08 -6.1330622e-09 -392.97893 0 Loop time of 0.587774 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.977592482 -392.978925678 -392.978925678 Force two-norm initial, final = 0.480656 2.38167e-11 Force max component initial, final = 0.389861 1.80108e-11 Final line search alpha, max atom move = 1 1.80108e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48038 | 0.48038 | 0.48038 | 0.0 | 81.73 Neigh | 0.024737 | 0.024737 | 0.024737 | 0.0 | 4.21 Comm | 0.020025 | 0.020025 | 0.020025 | 0.0 | 3.41 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.14 Other | | 0.06167 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606410 -392.9377 -392.9377 112.1058 -105.45976 125.12013 316.65702 -392.9377 0 606500 -392.93895 -392.93895 -4.7089597 4.4409779 -21.75963 3.191773 -392.93895 0 606600 -392.93895 -392.93895 -0.25951101 0.028605717 -0.28715377 -0.51998496 -392.93895 0 606700 -392.93895 -392.93895 -0.066269 -0.042314205 -0.088888802 -0.067603993 -392.93895 0 606800 -392.93895 -392.93895 -0.031874031 -0.033618415 -0.036378034 -0.025625644 -392.93895 0 606900 -392.93895 -392.93895 0.0067492577 0.0040725519 0.01022274 0.0059524814 -392.93895 0 606918 -392.93895 -392.93895 6.8803139e-05 -7.2356344e-05 7.6778981e-05 0.00020198678 -392.93895 0 Loop time of 0.328089 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.937703509 -392.938950977 -392.938950977 Force two-norm initial, final = 0.442966 1.01489e-06 Force max component initial, final = 0.381018 2.43021e-07 Final line search alpha, max atom move = 1 2.43021e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26712 | 0.26712 | 0.26712 | 0.0 | 81.42 Neigh | 0.016256 | 0.016256 | 0.016256 | 0.0 | 4.95 Comm | 0.011146 | 0.011146 | 0.011146 | 0.0 | 3.40 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.13 Other | | 0.03306 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606918 -392.90366 -392.90366 104.21509 -58.44491 98.924782 272.1654 -392.90366 0 607000 -392.90459 -392.90459 -6.657335 -6.7148779 -1.7106449 -11.546482 -392.90459 0 607100 -392.90459 -392.90459 -1.0307557 -2.1348641 0.32782993 -1.2852329 -392.90459 0 607200 -392.9046 -392.9046 -0.084517088 -0.051946675 -0.07638543 -0.12521916 -392.9046 0 607300 -392.9046 -392.9046 -0.036391418 -0.03074984 -0.037538579 -0.040885835 -392.9046 0 607400 -392.9046 -392.9046 1.2540091e-05 -2.4968257e-06 2.3764346e-05 1.6352752e-05 -392.9046 0 607500 -392.9046 -392.9046 6.6922319e-08 2.1218054e-07 9.0121706e-08 -1.0153529e-07 -392.9046 0 607600 -392.9046 -392.9046 -3.8744572e-09 2.4700733e-09 -7.4979477e-09 -6.5954971e-09 -392.9046 0 Loop time of 0.444542 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.903658073 -392.904596374 -392.904596374 Force two-norm initial, final = 0.368506 1.60197e-11 Force max component initial, final = 0.327538 9.02437e-12 Final line search alpha, max atom move = 1 9.02437e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36633 | 0.36633 | 0.36633 | 0.0 | 82.41 Neigh | 0.016759 | 0.016759 | 0.016759 | 0.0 | 3.77 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 3.37 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.13 Other | | 0.04575 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607600 -392.87747 -392.87747 81.384248 -36.033609 72.238056 207.9483 -392.87747 0 607700 -392.87804 -392.87804 -5.5466031 -7.1359721 -6.7100449 -2.7937924 -392.87804 0 607800 -392.87804 -392.87804 0.4267816 -0.097848923 0.94069378 0.43749995 -392.87804 0 607900 -392.87804 -392.87804 0.054476311 -0.011197622 0.20224067 -0.027614112 -392.87804 0 608000 -392.87804 -392.87804 0.012156829 -0.007132722 0.011500157 0.032103053 -392.87804 0 608100 -392.87804 -392.87804 0.00015196394 0.000119032 0.00018261961 0.00015424019 -392.87804 0 608200 -392.87804 -392.87804 8.9214373e-07 1.1946201e-06 1.2890044e-06 1.9280672e-07 -392.87804 0 608248 -392.87804 -392.87804 3.601609e-08 2.3090909e-08 2.3855029e-08 6.1102331e-08 -392.87804 0 Loop time of 0.414844 on 1 procs for 648 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.877473873 -392.878037865 -392.878037865 Force two-norm initial, final = 0.278792 8.66283e-11 Force max component initial, final = 0.250294 7.35427e-11 Final line search alpha, max atom move = 1 7.35427e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34545 | 0.34545 | 0.34545 | 0.0 | 83.27 Neigh | 0.011722 | 0.011722 | 0.011722 | 0.0 | 2.83 Comm | 0.013925 | 0.013925 | 0.013925 | 0.0 | 3.36 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.13 Other | | 0.0431 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608248 -392.85994 -392.85994 54.903413 -20.676658 46.347322 139.03957 -392.85994 0 608300 -392.86018 -392.86018 4.9589739 3.1230166 2.635045 9.1188602 -392.86018 0 608400 -392.86019 -392.86019 -0.41489543 -0.091220725 0.42337184 -1.5768374 -392.86019 0 608500 -392.86019 -392.86019 -0.03132508 -0.12832719 0.10797582 -0.07362387 -392.86019 0 608580 -392.86019 -392.86019 -0.00088932607 0.00051016054 -0.0010089685 -0.0021691702 -392.86019 0 Loop time of 0.21118 on 1 procs for 332 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 = -392.859937965 -392.860191776 -392.860191776 Force two-norm initial, final = 0.184983 3.58448e-06 Force max component initial, final = 0.167374 2.61117e-06 Final line search alpha, max atom move = 1 2.61117e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16889 | 0.16889 | 0.16889 | 0.0 | 79.97 Neigh | 0.014141 | 0.014141 | 0.014141 | 0.0 | 6.70 Comm | 0.007282 | 0.007282 | 0.007282 | 0.0 | 3.45 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.02 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.13 Other | | 0.02055 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608580 -392.8512 -392.8512 23.660095 -15.084263 20.266093 65.798453 -392.8512 0 608600 -392.85125 -392.85125 -2.0969898 -17.794955 7.9793844 3.5246012 -392.85125 0 608700 -392.85125 -392.85125 0.061134303 0.45888672 -0.12258042 -0.1529034 -392.85125 0 608800 -392.85125 -392.85125 -0.0093037111 -0.019041945 0.0057531499 -0.014622338 -392.85125 0 608832 -392.85125 -392.85125 -0.0043751234 -0.0038027402 -0.0049185368 -0.0044040932 -392.85125 0 Loop time of 0.145808 on 1 procs for 252 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.851196198 -392.851252268 -392.851252268 Force two-norm initial, final = 0.0878229 9.57115e-06 Force max component initial, final = 0.0792141 5.92156e-06 Final line search alpha, max atom move = 1 5.92156e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12153 | 0.12153 | 0.12153 | 0.0 | 83.35 Neigh | 0.0046217 | 0.0046217 | 0.0046217 | 0.0 | 3.17 Comm | 0.0048726 | 0.0048726 | 0.0048726 | 0.0 | 3.34 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.03 Modify | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.13 Other | | 0.01454 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608832 -392.85107 -392.85107 -1.3837025 5.5626614 -5.2922115 -4.4215575 -392.85107 0 608900 -392.85108 -392.85108 0.19583021 -0.48270736 0.47404244 0.59615554 -392.85108 0 609000 -392.85108 -392.85108 0.22417806 0.032811135 0.36444081 0.27528223 -392.85108 0 609100 -392.85108 -392.85108 0.045720724 -0.0010864363 0.18473501 -0.046486402 -392.85108 0 609200 -392.85108 -392.85108 0.00735314 -0.017068831 0.037722072 0.0014061785 -392.85108 0 609300 -392.85108 -392.85108 0.0018405394 -0.0062865937 -0.0004482651 0.012256477 -392.85108 0 609308 -392.85108 -392.85108 0.00069579407 0.0018945077 -0.0039373171 0.0041301916 -392.85108 0 Loop time of 0.304918 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.851068735 -392.851075488 -392.851075488 Force two-norm initial, final = 0.013871 7.71199e-06 Force max component initial, final = 0.00669709 4.97249e-06 Final line search alpha, max atom move = 1 4.97249e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26053 | 0.26053 | 0.26053 | 0.0 | 85.44 Neigh | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.29 Comm | 0.0098326 | 0.0098326 | 0.0098326 | 0.0 | 3.22 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.14 Other | | 0.03315 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609308 -392.85972 -392.85972 -30.017764 16.961964 -30.747154 -76.268103 -392.85972 0 609400 -392.85983 -392.85983 -0.60263029 1.0244881 -2.0549078 -0.77747125 -392.85983 0 609500 -392.85983 -392.85983 0.23866463 -0.0052700258 0.29822132 0.4230426 -392.85983 0 609600 -392.85983 -392.85983 -0.22223676 -0.21840051 -0.033299421 -0.41501035 -392.85983 0 609700 -392.85983 -392.85983 0.019644574 0.026804618 0.012028657 0.020100446 -392.85983 0 609800 -392.85983 -392.85983 -3.8908178e-05 -0.00014864839 -0.00023179159 0.00026371544 -392.85983 0 609900 -392.85983 -392.85983 -1.7298148e-06 -2.481082e-05 2.8083227e-05 -8.4618514e-06 -392.85983 0 610000 -392.85983 -392.85983 2.050787e-06 2.5435672e-06 3.0226287e-06 5.8616525e-07 -392.85983 0 610089 -392.85983 -392.85983 1.9742104e-07 1.5951564e-07 2.1027471e-07 2.2247276e-07 -392.85983 0 Loop time of 0.498072 on 1 procs for 781 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.859722724 -392.859831035 -392.859831035 Force two-norm initial, final = 0.106356 4.16025e-10 Force max component initial, final = 0.0918216 2.67845e-10 Final line search alpha, max atom move = 1 2.67845e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41644 | 0.41644 | 0.41644 | 0.0 | 83.61 Neigh | 0.01154 | 0.01154 | 0.01154 | 0.0 | 2.32 Comm | 0.016521 | 0.016521 | 0.016521 | 0.0 | 3.32 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.14 Other | | 0.05275 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610089 -392.8774 -392.8774 -58.257395 26.116867 -55.436426 -145.45263 -392.8774 0 610100 -392.87767 -392.87767 -17.181482 -101.4093 16.812988 33.051869 -392.87767 0 610200 -392.87775 -392.87775 0.75698237 1.7188903 0.42426474 0.12779208 -392.87775 0 610300 -392.87775 -392.87775 0.02829475 -2.6565443 1.3347314 1.4066971 -392.87775 0 610400 -392.87775 -392.87775 -0.35695713 -0.12038485 -0.62409609 -0.32639046 -392.87775 0 610500 -392.87775 -392.87775 0.0058465085 0.027464633 -0.014115213 0.0041901055 -392.87775 0 610600 -392.87775 -392.87775 -0.0012217489 0.00033655168 -0.0044970565 0.00049525823 -392.87775 0 610700 -392.87775 -392.87775 3.2431678e-05 -0.00025208513 0.0001797615 0.00016961867 -392.87775 0 610728 -392.87775 -392.87775 2.6404976e-07 -7.4519854e-07 -6.0173367e-06 7.5546845e-06 -392.87775 0 Loop time of 0.414395 on 1 procs for 639 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 = -392.877402308 -392.877753928 -392.877753928 Force two-norm initial, final = 0.198707 1.42986e-08 Force max component initial, final = 0.175106 9.09505e-09 Final line search alpha, max atom move = 1 9.09505e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33684 | 0.33684 | 0.33684 | 0.0 | 81.28 Neigh | 0.020221 | 0.020221 | 0.020221 | 0.0 | 4.88 Comm | 0.01417 | 0.01417 | 0.01417 | 0.0 | 3.42 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.14 Other | | 0.04245 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610728 -392.90374 -392.90374 -81.120389 42.56901 -80.2374 -205.69278 -392.90374 0 610800 -392.90441 -392.90441 11.940847 3.2328054 18.378539 14.211196 -392.90441 0 610900 -392.90442 -392.90442 -0.89232389 -1.6282842 -0.42086164 -0.62782585 -392.90442 0 611000 -392.90442 -392.90442 -0.20428572 0.25629299 -1.1447209 0.27557079 -392.90442 0 611100 -392.90442 -392.90442 0.12256228 0.17978037 -0.049853684 0.23776016 -392.90442 0 611200 -392.90442 -392.90442 -0.0029099966 -0.017697312 0.012288692 -0.0033213699 -392.90442 0 611238 -392.90442 -392.90442 -0.00041262199 -0.00038915748 -0.00039332756 -0.00045538093 -392.90442 0 Loop time of 0.322569 on 1 procs for 510 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.903735031 -392.904418199 -392.904418199 Force two-norm initial, final = 0.282246 1.09526e-06 Force max component initial, final = 0.247602 5.48184e-07 Final line search alpha, max atom move = 1 5.48184e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26691 | 0.26691 | 0.26691 | 0.0 | 82.74 Neigh | 0.010589 | 0.010589 | 0.010589 | 0.0 | 3.28 Comm | 0.010771 | 0.010771 | 0.010771 | 0.0 | 3.34 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.14 Other | | 0.03374 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611238 -392.93745 -392.93745 -93.493177 73.836899 -104.86354 -249.45289 -392.93745 0 611300 -392.93841 -392.93841 -0.91915347 -1.4468598 -0.40098686 -0.90961376 -392.93841 0 611400 -392.93844 -392.93844 -0.39557175 -0.84069057 -0.08932087 -0.25670382 -392.93844 0 611500 -392.93844 -392.93844 -0.17165973 -0.30752567 0.036936872 -0.24439038 -392.93844 0 611600 -392.93844 -392.93844 0.0010630992 -0.0018448666 -0.00030548916 0.0053396532 -392.93844 0 611700 -392.93844 -392.93844 -3.5818977e-06 5.9324512e-05 -0.00010020096 3.0130759e-05 -392.93844 0 611800 -392.93844 -392.93844 2.9838992e-08 -5.5645438e-07 -7.8266646e-06 8.4726359e-06 -392.93844 0 611843 -392.93844 -392.93844 1.1150509e-07 3.7275181e-08 1.2611612e-07 1.7112396e-07 -392.93844 0 Loop time of 0.386505 on 1 procs for 605 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 = -392.937448331 -392.938442268 -392.938442268 Force two-norm initial, final = 0.350953 2.69154e-10 Force max component initial, final = 0.300236 2.05974e-10 Final line search alpha, max atom move = 1 2.05974e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31465 | 0.31465 | 0.31465 | 0.0 | 81.41 Neigh | 0.017828 | 0.017828 | 0.017828 | 0.0 | 4.61 Comm | 0.01343 | 0.01343 | 0.01343 | 0.0 | 3.47 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.14 Other | | 0.03993 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611843 -392.97538 -392.97538 -94.375461 121.2469 -132.3112 -272.06208 -392.97538 0 611900 -392.97651 -392.97651 16.049962 21.601635 -0.30794309 26.856195 -392.97651 0 612000 -392.97656 -392.97656 -0.029888622 -0.050157399 -0.40133744 0.36182897 -392.97656 0 612100 -392.97656 -392.97656 -0.059318827 0.21268268 -0.64363064 0.25299148 -392.97656 0 612200 -392.97656 -392.97656 0.0090363182 0.015434715 -0.015036052 0.026710292 -392.97656 0 612300 -392.97656 -392.97656 -0.0001205934 0.0042649492 -0.0032124252 -0.0014143042 -392.97656 0 612400 -392.97656 -392.97656 2.6034887e-05 0.00013680881 -0.0001327366 7.4032442e-05 -392.97656 0 612500 -392.97656 -392.97656 2.2765952e-06 -1.1847029e-06 -5.4776432e-07 8.5622528e-06 -392.97656 0 612600 -392.97656 -392.97656 -2.6859376e-08 3.6166353e-08 -3.3209226e-08 -8.3535254e-08 -392.97656 0 612612 -392.97656 -392.97656 2.0293848e-09 6.9274971e-10 1.295216e-09 4.1001887e-09 -392.97656 0 Loop time of 0.481183 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.975376854 -392.976557488 -392.976557488 Force two-norm initial, final = 0.405706 1.31264e-11 Force max component initial, final = 0.327395 4.93457e-12 Final line search alpha, max atom move = 1 4.93457e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39233 | 0.39233 | 0.39233 | 0.0 | 81.53 Neigh | 0.022172 | 0.022172 | 0.022172 | 0.0 | 4.61 Comm | 0.016505 | 0.016505 | 0.016505 | 0.0 | 3.43 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.13 Other | | 0.0494 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612612 -393.01285 -393.01285 -92.057301 150.56802 -148.65554 -278.08439 -393.01285 0 612700 -393.01405 -393.01405 2.9185469 6.7994381 1.2612139 0.69498874 -393.01405 0 612800 -393.01406 -393.01406 2.8634025 0.89238771 3.0519994 4.6458204 -393.01406 0 612900 -393.01406 -393.01406 0.96268264 3.3664442 -1.002123 0.52372673 -393.01406 0 613000 -393.01406 -393.01406 0.22129141 0.31058648 0.21750846 0.13577929 -393.01406 0 613100 -393.01406 -393.01406 -0.0047958103 -0.04243848 -0.012605852 0.040656901 -393.01406 0 613200 -393.01406 -393.01406 -0.00021140675 0.00037308408 0.0016919638 -0.0026992682 -393.01406 0 613272 -393.01406 -393.01406 -5.0085903e-05 -0.00020413394 -9.5762629e-05 0.00014963886 -393.01406 0 Loop time of 0.422395 on 1 procs for 660 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 = -393.012852717 -393.0140607 -393.0140607 Force two-norm initial, final = 0.432852 3.30462e-07 Force max component initial, final = 0.334589 2.45508e-07 Final line search alpha, max atom move = 1 2.45508e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34234 | 0.34234 | 0.34234 | 0.0 | 81.05 Neigh | 0.021198 | 0.021198 | 0.021198 | 0.0 | 5.02 Comm | 0.014559 | 0.014559 | 0.014559 | 0.0 | 3.45 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.14 Other | | 0.0436 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613272 -393.04545 -393.04545 -80.71413 160.70422 -147.69498 -255.15163 -393.04545 0 613300 -393.04634 -393.04634 19.63781 54.897758 5.1074251 -1.0917512 -393.04634 0 613400 -393.04643 -393.04643 0.86169501 0.58313683 1.3100414 0.6919068 -393.04643 0 613500 -393.04643 -393.04643 -0.014562828 -0.030588411 0.035548102 -0.048648175 -393.04643 0 613600 -393.04643 -393.04643 -7.5584739e-05 -0.00012411067 -0.00025189949 0.00014925594 -393.04643 0 613700 -393.04643 -393.04643 -3.0482866e-08 -2.3354384e-08 -4.7680186e-08 -2.0414029e-08 -393.04643 0 613800 -393.04643 -393.04643 1.709977e-09 5.3762091e-09 1.6805464e-09 -1.9268246e-09 -393.04643 0 613833 -393.04643 -393.04643 6.0686382e-10 1.8814551e-09 2.0968735e-09 -2.1577371e-09 -393.04643 0 Loop time of 0.386744 on 1 procs for 561 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.04545085 -393.046431254 -393.046431254 Force two-norm initial, final = 0.413966 5.20922e-12 Force max component initial, final = 0.30695 2.59609e-12 Final line search alpha, max atom move = 1 2.59609e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3149 | 0.3149 | 0.3149 | 0.0 | 81.42 Neigh | 0.016611 | 0.016611 | 0.016611 | 0.0 | 4.30 Comm | 0.013313 | 0.013313 | 0.013313 | 0.0 | 3.44 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.13 Other | | 0.0413 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613833 -393.06779 -393.06779 -41.836982 184.12999 -133.88369 -175.75724 -393.06779 0 613900 -393.06827 -393.06827 -1.8864953 -4.1168792 -0.4829146 -1.0596921 -393.06827 0 614000 -393.06828 -393.06828 0.82696693 0.21317428 1.4848809 0.78284559 -393.06828 0 614100 -393.06828 -393.06828 0.064481023 0.1099979 0.21847698 -0.13503181 -393.06828 0 614200 -393.06828 -393.06828 0.39328607 0.24537405 0.48367449 0.45080967 -393.06828 0 614300 -393.06828 -393.06828 0.0054750119 -0.0021919333 0.0014119813 0.017204988 -393.06828 0 614400 -393.06828 -393.06828 0.040432388 -0.009341963 0.17380956 -0.043170432 -393.06828 0 614489 -393.06828 -393.06828 -0.0040365675 -0.017610478 -0.006027618 0.011528394 -393.06828 0 Loop time of 0.433118 on 1 procs for 656 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 = -393.067793866 -393.068276685 -393.068276685 Force two-norm initial, final = 0.35124 3.80594e-05 Force max component initial, final = 0.22148 2.11746e-05 Final line search alpha, max atom move = 1 2.11746e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35711 | 0.35711 | 0.35711 | 0.0 | 82.45 Neigh | 0.01405 | 0.01405 | 0.01405 | 0.0 | 3.24 Comm | 0.014671 | 0.014671 | 0.014671 | 0.0 | 3.39 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.13 Other | | 0.0466 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614489 -393.07472 -393.07472 -8.8681386 158.50666 -118.45747 -66.653607 -393.07472 0 614500 -393.07481 -393.07481 10.411039 0.38859608 29.164097 1.6804245 -393.07481 0 614600 -393.07482 -393.07482 0.40859043 0.63013607 0.91350042 -0.31786519 -393.07482 0 614700 -393.07482 -393.07482 0.83817342 0.19392824 1.9015502 0.41904182 -393.07482 0 614800 -393.07482 -393.07482 0.24477807 0.019158716 0.23507787 0.48009763 -393.07482 0 614900 -393.07482 -393.07482 0.15763696 0.27263181 0.2067351 -0.0064560313 -393.07482 0 614996 -393.07482 -393.07482 0.01143268 0.031164948 0.0085291471 -0.005396055 -393.07482 0 Loop time of 0.339624 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 = -393.07471793 -393.074820037 -393.074820037 Force two-norm initial, final = 0.252171 6.55942e-05 Force max component initial, final = 0.190646 3.7474e-05 Final line search alpha, max atom move = 1 3.7474e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28358 | 0.28358 | 0.28358 | 0.0 | 83.50 Neigh | 0.0064011 | 0.0064011 | 0.0064011 | 0.0 | 1.88 Comm | 0.011411 | 0.011411 | 0.011411 | 0.0 | 3.36 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.14 Other | | 0.03765 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614996 -393.06299 -393.06299 37.182009 131.18428 -94.797728 75.159478 -393.06299 0 615000 -393.06305 -393.06305 -121.98819 -135.47436 -185.46079 -45.029409 -393.06305 0 615100 -393.06315 -393.06315 1.0647279 0.41933585 0.92657566 1.8482723 -393.06315 0 615200 -393.06315 -393.06315 1.0883717 1.2718732 1.8786108 0.11463104 -393.06315 0 615300 -393.06315 -393.06315 0.95938809 0.93418617 0.09621175 1.8477664 -393.06315 0 615400 -393.06315 -393.06315 0.041017249 -0.92379365 1.2689162 -0.22207076 -393.06315 0 615500 -393.06315 -393.06315 0.25799446 0.33244104 0.14189605 0.29964629 -393.06315 0 615600 -393.06315 -393.06315 -0.01231875 -0.0081449638 -0.037688538 0.0088772517 -393.06315 0 615700 -393.06315 -393.06315 0.0011015597 -0.026765946 0.033132368 -0.0030617427 -393.06315 0 615800 -393.06315 -393.06315 -5.6246475e-05 -6.1404687e-05 -4.6147275e-05 -6.1187464e-05 -393.06315 0 615900 -393.06315 -393.06315 4.2456442e-08 9.1012674e-07 7.8659679e-07 -1.5693542e-06 -393.06315 0 616000 -393.06315 -393.06315 -8.9528804e-09 -1.1581918e-08 -6.6170349e-09 -8.6596884e-09 -393.06315 0 616003 -393.06315 -393.06315 -9.2137815e-09 -3.8607855e-09 -1.1255546e-08 -1.2525013e-08 -393.06315 0 Loop time of 0.617984 on 1 procs for 1007 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.062994012 -393.06315164 -393.06315164 Force two-norm initial, final = 0.218049 2.69039e-11 Force max component initial, final = 0.15778 1.50642e-11 Final line search alpha, max atom move = 1 1.50642e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52607 | 0.52607 | 0.52607 | 0.0 | 85.13 Neigh | 0.0031443 | 0.0031443 | 0.0031443 | 0.0 | 0.51 Comm | 0.020202 | 0.020202 | 0.020202 | 0.0 | 3.27 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.15 Other | | 0.06747 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13227 ave 13227 max 13227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13227 Ave neighs/atom = 114.026 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616003 -393.03136 -393.03136 87.863106 94.757185 -67.846995 236.67913 -393.03136 0 616100 -393.03226 -393.03226 -1.2574831 -7.296113 1.0711881 2.4524755 -393.03226 0 616200 -393.03226 -393.03226 -0.058271985 -0.81207338 0.59595499 0.041302439 -393.03226 0 616300 -393.03226 -393.03226 0.10381634 0.16300979 0.20435688 -0.055917659 -393.03226 0 616400 -393.03226 -393.03226 0.0075505079 -0.12358414 0.15964882 -0.013413148 -393.03226 0 616500 -393.03226 -393.03226 -0.009508547 -0.0095577065 -0.0064939244 -0.01247401 -393.03226 0 616600 -393.03226 -393.03226 0.0005229333 0.00039998 0.00035504154 0.00081377837 -393.03226 0 616700 -393.03226 -393.03226 -1.4452217e-05 -2.2388819e-05 -1.8088694e-05 -2.8791395e-06 -393.03226 0 616799 -393.03226 -393.03226 3.3027959e-08 3.9091197e-08 2.9001729e-08 3.0990951e-08 -393.03226 0 Loop time of 0.528451 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.031363468 -393.032260983 -393.032260983 Force two-norm initial, final = 0.331323 7.04446e-11 Force max component initial, final = 0.284679 4.70235e-11 Final line search alpha, max atom move = 1 4.70235e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43837 | 0.43837 | 0.43837 | 0.0 | 82.95 Neigh | 0.013108 | 0.013108 | 0.013108 | 0.0 | 2.48 Comm | 0.017909 | 0.017909 | 0.017909 | 0.0 | 3.39 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.13 Other | | 0.05821 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616799 -392.98144 -392.98144 125.41054 32.089336 -49.064902 393.20719 -392.98144 0 616800 -392.98153 -392.98153 -129.51731 -148.04364 -176.99004 -63.518241 -392.98153 0 616900 -392.98357 -392.98357 -2.4625941 -3.6258966 -2.2665074 -1.4953783 -392.98357 0 617000 -392.9836 -392.9836 2.9070474 -0.62000953 5.0996676 4.241484 -392.9836 0 617100 -392.9836 -392.9836 0.58503907 1.1943919 0.4730114 0.087713913 -392.9836 0 617200 -392.9836 -392.9836 0.0038404282 0.003100777 0.010313689 -0.0018931812 -392.9836 0 617300 -392.9836 -392.9836 0.0001123381 0.00077064415 0.0012830495 -0.0017166793 -392.9836 0 617400 -392.9836 -392.9836 0.00012537619 0.0021691817 -0.00025665145 -0.0015364017 -392.9836 0 617474 -392.9836 -392.9836 6.5893613e-05 7.4941618e-05 0.00026116793 -0.00013842871 -392.9836 0 Loop time of 0.445151 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.981435997 -392.983600205 -392.983600205 Force two-norm initial, final = 0.500445 3.70638e-07 Force max component initial, final = 0.473015 3.14258e-07 Final line search alpha, max atom move = 1 3.14258e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35133 | 0.35133 | 0.35133 | 0.0 | 78.92 Neigh | 0.031296 | 0.031296 | 0.031296 | 0.0 | 7.03 Comm | 0.015991 | 0.015991 | 0.015991 | 0.0 | 3.59 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.13 Other | | 0.04581 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617474 -392.91754 -392.91754 166.94202 -9.452467 -24.049272 534.3278 -392.91754 0 617500 -392.92088 -392.92088 52.551883 137.45473 50.172581 -29.971659 -392.92088 0 617600 -392.9212 -392.9212 -2.2116167 -8.287567 9.9945155 -8.3417987 -392.9212 0 617700 -392.92121 -392.92121 -0.93647741 1.4248851 -3.1940248 -1.0402925 -392.92121 0 617800 -392.92121 -392.92121 -0.096770486 0.053718246 -0.14536372 -0.19866599 -392.92121 0 617900 -392.92121 -392.92121 -0.017005948 -0.055553933 -0.095699805 0.1002359 -392.92121 0 617935 -392.92121 -392.92121 0.023248653 0.015495241 0.025056071 0.029194646 -392.92121 0 Loop time of 0.304433 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.91754188 -392.921212974 -392.921212974 Force two-norm initial, final = 0.671461 6.39487e-05 Force max component initial, final = 0.642903 3.51198e-05 Final line search alpha, max atom move = 1 3.51198e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23076 | 0.23076 | 0.23076 | 0.0 | 75.80 Neigh | 0.032533 | 0.032533 | 0.032533 | 0.0 | 10.69 Comm | 0.011378 | 0.011378 | 0.011378 | 0.0 | 3.74 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.13 Other | | 0.02928 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617935 -392.84647 -392.84647 207.19881 -20.805284 7.0262953 635.37541 -392.84647 0 618000 -392.85134 -392.85134 2.9400576 -2.7665086 0.91029186 10.67639 -392.85134 0 618100 -392.85139 -392.85139 1.237535 0.65857725 1.7875733 1.2664546 -392.85139 0 618200 -392.85139 -392.85139 0.043858467 2.1445559 -0.076938883 -1.9360416 -392.85139 0 618300 -392.85139 -392.85139 -0.34122047 -0.21149593 -0.52555281 -0.28661267 -392.85139 0 618400 -392.85139 -392.85139 -0.048457054 -0.058652587 0.050313381 -0.13703195 -392.85139 0 618500 -392.85139 -392.85139 -0.090652238 0.010625841 -0.055434455 -0.2271481 -392.85139 0 618600 -392.85139 -392.85139 -0.079886465 -0.04600425 -0.090129032 -0.10352611 -392.85139 0 618700 -392.85139 -392.85139 0.010074807 0.01376827 0.013798988 0.0026571616 -392.85139 0 618800 -392.85139 -392.85139 -2.4899069e-05 7.3017312e-05 6.7942435e-05 -0.00021565695 -392.85139 0 618836 -392.85139 -392.85139 1.1831108e-06 3.1809503e-06 3.5003351e-06 -3.1319529e-06 -392.85139 0 Loop time of 0.582387 on 1 procs for 901 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.846469316 -392.851391009 -392.851391009 Force two-norm initial, final = 0.796382 1.22189e-08 Force max component initial, final = 0.764685 4.21406e-09 Final line search alpha, max atom move = 1 4.21406e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47556 | 0.47556 | 0.47556 | 0.0 | 81.66 Neigh | 0.024174 | 0.024174 | 0.024174 | 0.0 | 4.15 Comm | 0.020216 | 0.020216 | 0.020216 | 0.0 | 3.47 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.14 Other | | 0.06146 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618836 -392.77506 -392.77506 229.55859 -22.802917 30.377326 681.10135 -392.77506 0 618900 -392.78043 -392.78043 -26.121882 -64.650864 23.492188 -37.206969 -392.78043 0 619000 -392.78052 -392.78052 -0.69345417 -0.69767443 -0.76478379 -0.6179043 -392.78052 0 619100 -392.78052 -392.78052 -0.32395 0.38801204 -1.0503713 -0.30949075 -392.78052 0 619200 -392.78052 -392.78052 -0.018149653 -0.029771775 -0.006198063 -0.018479119 -392.78052 0 619300 -392.78052 -392.78052 -0.00076288747 -0.0010212904 -0.0011169875 -0.00015038455 -392.78052 0 619400 -392.78052 -392.78052 -3.9015469e-06 -6.4831542e-06 -6.2371094e-06 1.015623e-06 -392.78052 0 619500 -392.78052 -392.78052 -1.5290616e-06 -2.2798412e-06 -7.5532772e-07 -1.5520158e-06 -392.78052 0 619551 -392.78052 -392.78052 4.0115683e-09 1.155426e-09 -1.0828329e-10 1.0987562e-08 -392.78052 0 Loop time of 0.474627 on 1 procs for 715 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 = -392.775057699 -392.780519833 -392.780519833 Force two-norm initial, final = 0.853372 2.44234e-11 Force max component initial, final = 0.819994 1.3226e-11 Final line search alpha, max atom move = 1 1.3226e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3775 | 0.3775 | 0.3775 | 0.0 | 79.54 Neigh | 0.030549 | 0.030549 | 0.030549 | 0.0 | 6.44 Comm | 0.016919 | 0.016919 | 0.016919 | 0.0 | 3.56 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.13 Other | | 0.04889 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619551 -392.70802 -392.70802 226.73791 -30.792097 38.689192 672.31665 -392.70802 0 619600 -392.71292 -392.71292 18.885092 22.438549 37.172769 -2.9560426 -392.71292 0 619700 -392.71321 -392.71321 0.3139223 3.4989382 -3.9024268 1.3452555 -392.71321 0 619800 -392.71322 -392.71322 1.3501689 0.92165794 1.6774426 1.4514061 -392.71322 0 619900 -392.71322 -392.71322 0.054491157 -0.31111432 0.38715351 0.087434287 -392.71322 0 620000 -392.71322 -392.71322 0.0033227187 0.026986248 -0.013263885 -0.0037542067 -392.71322 0 620100 -392.71322 -392.71322 0.00054269478 0.00070383458 0.0007922789 0.00013197085 -392.71322 0 620200 -392.71322 -392.71322 3.4479943e-07 -2.4825913e-05 2.7945631e-05 -2.0853197e-06 -392.71322 0 620280 -392.71322 -392.71322 5.2675159e-07 4.2797564e-07 5.567871e-07 5.9549201e-07 -392.71322 0 Loop time of 0.479756 on 1 procs for 729 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.708017871 -392.713218476 -392.713218476 Force two-norm initial, final = 0.842599 1.19685e-09 Force max component initial, final = 0.809728 7.17104e-10 Final line search alpha, max atom move = 1 7.17104e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38243 | 0.38243 | 0.38243 | 0.0 | 79.71 Neigh | 0.029901 | 0.029901 | 0.029901 | 0.0 | 6.23 Comm | 0.017124 | 0.017124 | 0.017124 | 0.0 | 3.57 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.12 Other | | 0.04961 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620280 -392.69561 -392.69561 49.900516 19.693512 -25.739475 155.74751 -392.69561 0 620300 -392.69587 -392.69587 6.915012 26.582194 7.3716185 -13.208777 -392.69587 0 620400 -392.6959 -392.6959 -0.19567927 -0.27244588 -0.12037063 -0.1942213 -392.6959 0 620500 -392.6959 -392.6959 -0.060185386 -0.098592161 -0.1602143 0.078250304 -392.6959 0 620600 -392.6959 -392.6959 -0.0019159693 -0.0073728527 0.0086876597 -0.0070627149 -392.6959 0 620700 -392.6959 -392.6959 0.001240682 6.0384528e-05 0.00096465563 0.0026970057 -392.6959 0 620800 -392.6959 -392.6959 2.8924676e-06 1.0218004e-05 -3.4792727e-06 1.9386718e-06 -392.6959 0 620849 -392.6959 -392.6959 -3.7199533e-07 -1.9979397e-06 -1.7262844e-07 1.0545822e-06 -392.6959 0 Loop time of 0.352517 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.695606739 -392.695904966 -392.695904966 Force two-norm initial, final = 0.19861 2.79752e-09 Force max component initial, final = 0.187652 2.40743e-09 Final line search alpha, max atom move = 1 2.40743e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2924 | 0.2924 | 0.2924 | 0.0 | 82.95 Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 3.05 Comm | 0.011915 | 0.011915 | 0.011915 | 0.0 | 3.38 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.04 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.13 Other | | 0.03684 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620849 -392.62953 -392.62953 198.04605 -50.798254 25.614278 619.32212 -392.62953 0 620900 -392.63377 -392.63377 -1.8130095 6.1647548 -26.410766 14.806982 -392.63377 0 621000 -392.63391 -392.63391 -3.7169791 -7.8744568 -0.68680583 -2.5896748 -392.63391 0 621100 -392.63392 -392.63392 1.1485187 2.7932372 -0.085663679 0.7379825 -392.63392 0 621200 -392.63392 -392.63392 0.43042445 1.017081 0.51798803 -0.24379572 -392.63392 0 621300 -392.63392 -392.63392 -0.073249554 -0.11396165 -0.059585119 -0.046201895 -392.63392 0 621400 -392.63392 -392.63392 -0.00032675937 -0.00061290582 -0.0019028938 0.0015355215 -392.63392 0 621500 -392.63392 -392.63392 -0.00025990104 1.1548328e-06 -0.00070968247 -7.1175478e-05 -392.63392 0 621600 -392.63392 -392.63392 8.0078358e-08 8.4842439e-08 1.3739632e-07 1.7996312e-08 -392.63392 0 621665 -392.63392 -392.63392 -5.3752171e-09 -4.4582695e-09 -3.3258818e-09 -8.3415e-09 -392.63392 0 Loop time of 0.520223 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.629529701 -392.633918173 -392.633918173 Force two-norm initial, final = 0.777554 1.67259e-11 Force max component initial, final = 0.746259 1.00499e-11 Final line search alpha, max atom move = 1 1.00499e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42191 | 0.42191 | 0.42191 | 0.0 | 81.10 Neigh | 0.026047 | 0.026047 | 0.026047 | 0.0 | 5.01 Comm | 0.018026 | 0.018026 | 0.018026 | 0.0 | 3.47 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.13 Other | | 0.05339 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621665 -392.57523 -392.57523 149.87756 -88.038427 12.3253 525.3458 -392.57523 0 621700 -392.57824 -392.57824 0.75555687 -32.757049 -4.1972235 39.220944 -392.57824 0 621800 -392.57837 -392.57837 -2.0215207 -3.3235764 0.59212398 -3.3331099 -392.57837 0 621900 -392.57837 -392.57837 -0.037177996 -0.13286964 -0.056076103 0.077411757 -392.57837 0 622000 -392.57837 -392.57837 0.054108956 0.059574027 0.08144326 0.021309582 -392.57837 0 622100 -392.57837 -392.57837 1.5899108e-06 7.3602968e-05 -7.8419016e-05 9.5857803e-06 -392.57837 0 622120 -392.57837 -392.57837 0.00013149685 0.00017767497 0.00018428748 3.2528094e-05 -392.57837 0 Loop time of 0.310901 on 1 procs for 455 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.575231326 -392.578374341 -392.578374341 Force two-norm initial, final = 0.666116 3.12304e-07 Force max component initial, final = 0.633239 2.22186e-07 Final line search alpha, max atom move = 1 2.22186e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25155 | 0.25155 | 0.25155 | 0.0 | 80.91 Neigh | 0.014884 | 0.014884 | 0.014884 | 0.0 | 4.79 Comm | 0.010687 | 0.010687 | 0.010687 | 0.0 | 3.44 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.14 Other | | 0.03324 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622120 -392.52679 -392.52679 118.49131 -90.153613 13.255433 432.3721 -392.52679 0 622200 -392.52897 -392.52897 0.28062439 0.80871039 -2.3462394 2.3794022 -392.52897 0 622300 -392.52898 -392.52898 0.16481088 0.28478254 -0.066838663 0.27648876 -392.52898 0 622400 -392.52898 -392.52898 0.035521161 -0.26278192 0.23717761 0.13216779 -392.52898 0 622500 -392.52898 -392.52898 -0.089521279 -0.10137725 -0.07786218 -0.089324404 -392.52898 0 622600 -392.52898 -392.52898 -0.0039499322 0.00053210399 0.0036965288 -0.016078429 -392.52898 0 622700 -392.52898 -392.52898 0.0006350047 0.00068841343 0.00038832541 0.00082827525 -392.52898 0 622800 -392.52898 -392.52898 -2.3093568e-06 -1.0158314e-05 -1.0131222e-06 4.2433664e-06 -392.52898 0 622900 -392.52898 -392.52898 -5.9452262e-08 -9.654294e-08 -1.0058641e-07 1.8772562e-08 -392.52898 0 622973 -392.52898 -392.52898 -2.1563117e-09 -2.6783982e-09 -2.3312877e-09 -1.4592491e-09 -392.52898 0 Loop time of 0.523375 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.526794827 -392.528979856 -392.528979856 Force two-norm initial, final = 0.55311 7.7502e-12 Force max component initial, final = 0.521308 3.23047e-12 Final line search alpha, max atom move = 1 3.23047e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43249 | 0.43249 | 0.43249 | 0.0 | 82.63 Neigh | 0.017566 | 0.017566 | 0.017566 | 0.0 | 3.36 Comm | 0.018114 | 0.018114 | 0.018114 | 0.0 | 3.46 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.14 Other | | 0.05433 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622973 -392.48563 -392.48563 110.53454 -44.559154 15.106966 361.0558 -392.48563 0 623000 -392.48709 -392.48709 -28.031799 -47.51624 -19.849805 -16.729351 -392.48709 0 623100 -392.48719 -392.48719 2.7017261 -9.2766006 5.5937171 11.788062 -392.48719 0 623200 -392.48719 -392.48719 -0.17681611 -0.028049584 -0.17859729 -0.32380145 -392.48719 0 623300 -392.48719 -392.48719 -0.7913722 -0.87502858 -0.72226702 -0.77682099 -392.48719 0 623400 -392.48719 -392.48719 -0.043848369 0.0010201519 -0.030128208 -0.10243705 -392.48719 0 623500 -392.48719 -392.48719 0.0053594072 -0.0084029627 0.0057279185 0.018753266 -392.48719 0 623600 -392.48719 -392.48719 -0.0024852144 -0.0038221337 -0.0025221606 -0.0011113489 -392.48719 0 623700 -392.48719 -392.48719 0.00070712279 0.00083510749 0.00058881187 0.00069744902 -392.48719 0 623728 -392.48719 -392.48719 1.0157229e-05 -1.1169891e-05 -1.6327762e-05 5.796934e-05 -392.48719 0 Loop time of 0.496917 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.485627877 -392.487188482 -392.487188482 Force two-norm initial, final = 0.456605 1.15704e-07 Force max component initial, final = 0.435417 6.9905e-08 Final line search alpha, max atom move = 1 6.9905e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41061 | 0.41061 | 0.41061 | 0.0 | 82.63 Neigh | 0.015992 | 0.015992 | 0.015992 | 0.0 | 3.22 Comm | 0.016562 | 0.016562 | 0.016562 | 0.0 | 3.33 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.15 Other | | 0.05287 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623728 -392.45374 -392.45374 98.060001 -5.648895 12.861212 286.96769 -392.45374 0 623800 -392.45472 -392.45472 -12.632603 -11.487295 -8.0561454 -18.354367 -392.45472 0 623900 -392.45474 -392.45474 0.84583968 -1.6279553 1.5096291 2.6558452 -392.45474 0 624000 -392.45474 -392.45474 0.86047922 1.4328555 0.2376287 0.91095341 -392.45474 0 624100 -392.45474 -392.45474 0.23964856 -0.062051424 -1.2339378 2.0149349 -392.45474 0 624200 -392.45474 -392.45474 -0.021410197 0.0068201439 -0.037355866 -0.033694868 -392.45474 0 624300 -392.45474 -392.45474 -0.0057909742 -0.0072672442 -0.0087198588 -0.0013858197 -392.45474 0 624324 -392.45474 -392.45474 -0.001823796 0.0016087779 -0.0015409034 -0.0055392625 -392.45474 0 Loop time of 0.401527 on 1 procs for 596 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 = -392.453738566 -392.454743129 -392.454743129 Force two-norm initial, final = 0.360488 7.35456e-06 Force max component initial, final = 0.346141 6.68139e-06 Final line search alpha, max atom move = 1 6.68139e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32382 | 0.32382 | 0.32382 | 0.0 | 80.65 Neigh | 0.021249 | 0.021249 | 0.021249 | 0.0 | 5.29 Comm | 0.014152 | 0.014152 | 0.014152 | 0.0 | 3.52 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.13 Other | | 0.04168 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624324 -392.432 -392.432 74.852162 10.063627 9.3341401 205.15872 -392.432 0 624400 -392.43251 -392.43251 1.8086549 4.9177357 -2.4029268 2.9111557 -392.43251 0 624500 -392.43252 -392.43252 -0.18180608 -0.052686627 -0.12412855 -0.36860306 -392.43252 0 624600 -392.43252 -392.43252 0.028207365 0.019580807 0.002119521 0.062921766 -392.43252 0 624700 -392.43252 -392.43252 -0.0085955587 -0.0040513962 -0.011579034 -0.010156246 -392.43252 0 624800 -392.43252 -392.43252 -0.00082777784 -0.00089667595 0.0011910151 -0.0027776727 -392.43252 0 624811 -392.43252 -392.43252 0.00084940701 -0.0004126698 0.00091310369 0.0020477871 -392.43252 0 Loop time of 0.304098 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.431996804 -392.432515824 -392.432515824 Force two-norm initial, final = 0.257784 2.75491e-06 Force max component initial, final = 0.247509 2.47051e-06 Final line search alpha, max atom move = 1 2.47051e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25261 | 0.25261 | 0.25261 | 0.0 | 83.07 Neigh | 0.0092957 | 0.0092957 | 0.0092957 | 0.0 | 3.06 Comm | 0.010119 | 0.010119 | 0.010119 | 0.0 | 3.33 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.14 Other | | 0.03155 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13128 ave 13128 max 13128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13128 Ave neighs/atom = 113.172 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624811 -392.42025 -392.42025 41.691636 3.5977473 4.7347537 116.74241 -392.42025 0 624900 -392.42042 -392.42042 0.58543875 -0.54559476 2.1627834 0.13912761 -392.42042 0 625000 -392.42042 -392.42042 2.1914739 3.2966681 2.1744369 1.1033168 -392.42042 0 625100 -392.42042 -392.42042 0.087043406 -0.063306448 0.10210442 0.22233225 -392.42042 0 625200 -392.42042 -392.42042 0.00089743676 0.00087978823 -0.0012468663 0.0030593883 -392.42042 0 625300 -392.42042 -392.42042 0.00020428148 0.00049221963 0.00022755826 -0.00010693345 -392.42042 0 625400 -392.42042 -392.42042 6.8498628e-07 2.748465e-06 -1.0202252e-06 3.2671907e-07 -392.42042 0 625486 -392.42042 -392.42042 1.1215254e-10 1.3808492e-09 -1.7929319e-09 7.4854032e-10 -392.42042 0 Loop time of 0.405603 on 1 procs for 675 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.420254701 -392.420423575 -392.420423575 Force two-norm initial, final = 0.146387 1.87807e-11 Force max component initial, final = 0.140861 4.82998e-12 Final line search alpha, max atom move = 1 4.82998e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34192 | 0.34192 | 0.34192 | 0.0 | 84.30 Neigh | 0.0074427 | 0.0074427 | 0.0074427 | 0.0 | 1.83 Comm | 0.013276 | 0.013276 | 0.013276 | 0.0 | 3.27 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.14 Other | | 0.0423 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13119 ave 13119 max 13119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13119 Ave neighs/atom = 113.095 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625486 -392.41792 -392.41792 9.2797942 -0.1325242 -1.1803335 29.15224 -392.41792 0 625500 -392.41793 -392.41793 0.025209178 -5.6101482 10.680673 -4.9948971 -392.41793 0 625600 -392.41793 -392.41793 0.12566959 0.84763906 -0.27209792 -0.19853236 -392.41793 0 625700 -392.41794 -392.41794 0.13103613 -0.10439231 -0.34937915 0.84687987 -392.41794 0 625800 -392.41794 -392.41794 0.038322986 0.12255098 0.070694041 -0.078276067 -392.41794 0 625885 -392.41794 -392.41794 -0.061226263 -0.055941465 -0.029230069 -0.098507254 -392.41794 0 Loop time of 0.255217 on 1 procs for 399 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.417921361 -392.41793508 -392.41793508 Force two-norm initial, final = 0.0368574 0.000143242 Force max component initial, final = 0.0351779 0.000118868 Final line search alpha, max atom move = 1 0.000118868 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21544 | 0.21544 | 0.21544 | 0.0 | 84.41 Neigh | 0.0028369 | 0.0028369 | 0.0028369 | 0.0 | 1.11 Comm | 0.0084 | 0.0084 | 0.0084 | 0.0 | 3.29 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.03 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.14 Other | | 0.02811 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13100 Ave neighs/atom = 112.931 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625885 -392.42488 -392.42488 -19.062282 6.363498 -7.5749778 -55.975365 -392.42488 0 625900 -392.42492 -392.42492 3.2053322 -1.0156625 7.2978391 3.3338199 -392.42492 0 626000 -392.42493 -392.42493 0.02402309 0.22084168 0.11515853 -0.26393093 -392.42493 0 626100 -392.42493 -392.42493 0.11472415 0.9883033 -0.52220272 -0.12192814 -392.42493 0 626200 -392.42493 -392.42493 0.054552891 0.033263018 0.10401564 0.026380017 -392.42493 0 626300 -392.42493 -392.42493 -0.012414353 -0.012722571 -0.02116687 -0.0033536181 -392.42493 0 626400 -392.42493 -392.42493 7.3302751e-05 -0.00026339193 0.0001233389 0.00035996128 -392.42493 0 626500 -392.42493 -392.42493 4.5802711e-06 1.6332795e-06 1.2741367e-05 -6.338328e-07 -392.42493 0 626600 -392.42493 -392.42493 -3.0313056e-09 -2.8643866e-08 2.3993113e-09 1.7150638e-08 -392.42493 0 626700 -392.42493 -392.42493 -5.2060822e-09 -9.226376e-09 9.1389476e-10 -7.3057653e-09 -392.42493 0 626712 -392.42493 -392.42493 7.6133298e-09 2.620785e-08 1.8714046e-08 -2.2081906e-08 -392.42493 0 Loop time of 0.512135 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.424876264 -392.424930827 -392.424930827 Force two-norm initial, final = 0.0722951 4.87335e-11 Force max component initial, final = 0.0675466 3.16239e-11 Final line search alpha, max atom move = 1 3.16239e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43415 | 0.43415 | 0.43415 | 0.0 | 84.77 Neigh | 0.0055559 | 0.0055559 | 0.0055559 | 0.0 | 1.08 Comm | 0.016641 | 0.016641 | 0.016641 | 0.0 | 3.25 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.14 Other | | 0.05493 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13089 ave 13089 max 13089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13089 Ave neighs/atom = 112.836 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626712 -392.4416 -392.4416 -54.813644 -4.6131788 -13.1759 -146.65185 -392.4416 0 626800 -392.4419 -392.4419 1.6819413 3.1294882 1.1694924 0.74684315 -392.4419 0 626900 -392.4419 -392.4419 0.66438579 0.53769734 1.5551401 -0.099680065 -392.4419 0 627000 -392.4419 -392.4419 0.32236822 0.0055979007 0.91675047 0.044756273 -392.4419 0 627100 -392.4419 -392.4419 -0.0057985563 -0.0032889655 0.0023300326 -0.016436736 -392.4419 0 627200 -392.4419 -392.4419 -0.0019469031 -0.0081826126 -0.015570464 0.017912368 -392.4419 0 627300 -392.4419 -392.4419 -1.8021224e-05 -2.1281221e-05 -8.4063511e-06 -2.4376098e-05 -392.4419 0 627400 -392.4419 -392.4419 3.4151706e-07 3.9418227e-07 3.2898574e-07 3.0138317e-07 -392.4419 0 627445 -392.4419 -392.4419 1.7353971e-07 2.7996109e-07 1.4455604e-07 9.610199e-08 -392.4419 0 Loop time of 0.496578 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.441598633 -392.441901756 -392.441901756 Force two-norm initial, final = 0.18532 4.1357e-10 Force max component initial, final = 0.17696 3.37782e-10 Final line search alpha, max atom move = 1 3.37782e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41073 | 0.41073 | 0.41073 | 0.0 | 82.71 Neigh | 0.015075 | 0.015075 | 0.015075 | 0.0 | 3.04 Comm | 0.016668 | 0.016668 | 0.016668 | 0.0 | 3.36 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.13 Other | | 0.0533 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13097 ave 13097 max 13097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13097 Ave neighs/atom = 112.905 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627445 -392.46862 -392.46862 -84.734356 -2.9139232 -17.641392 -233.64775 -392.46862 0 627500 -392.46933 -392.46933 29.91982 37.880214 31.413676 20.46557 -392.46933 0 627600 -392.46935 -392.46935 0.81874644 0.45392286 0.74786243 1.254454 -392.46935 0 627700 -392.46935 -392.46935 0.39819135 0.61826996 0.497244 0.07906009 -392.46935 0 627800 -392.46936 -392.46936 0.015169691 0.037812509 0.02021073 -0.012514168 -392.46936 0 627900 -392.46936 -392.46936 -0.013607926 -0.22000535 0.16418914 0.014992437 -392.46936 0 628000 -392.46936 -392.46936 0.0046652055 0.005848854 0.0030648748 0.0050818877 -392.46936 0 628100 -392.46936 -392.46936 -0.00070115716 -0.00068712242 -0.00041683287 -0.00099951619 -392.46936 0 628185 -392.46936 -392.46936 -4.3645621e-08 -0.00020358339 0.00021635302 -1.2900562e-05 -392.46936 0 Loop time of 0.474208 on 1 procs for 740 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 = -392.468622014 -392.469355301 -392.469355301 Force two-norm initial, final = 0.294064 3.59666e-07 Force max component initial, final = 0.281904 2.60996e-07 Final line search alpha, max atom move = 1 2.60996e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39287 | 0.39287 | 0.39287 | 0.0 | 82.85 Neigh | 0.015777 | 0.015777 | 0.015777 | 0.0 | 3.33 Comm | 0.015752 | 0.015752 | 0.015752 | 0.0 | 3.32 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.13 Other | | 0.04906 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13110 Ave neighs/atom = 113.017 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628185 -392.50577 -392.50577 -103.66068 21.743572 -20.956311 -311.7693 -392.50577 0 628200 -392.50685 -392.50685 12.658266 -1.3657581 21.213482 18.127073 -392.50685 0 628300 -392.50704 -392.50704 -0.14135694 -0.0022499642 0.040622454 -0.46244332 -392.50704 0 628400 -392.50704 -392.50704 0.34812307 -0.62277807 1.0899971 0.57715018 -392.50704 0 628500 -392.50704 -392.50704 -0.18079953 -0.22297708 -0.22447903 -0.094942477 -392.50704 0 628600 -392.50704 -392.50704 0.084029758 0.075281243 0.10319184 0.073616192 -392.50704 0 628700 -392.50704 -392.50704 0.00048613768 0.0060174465 -0.0033543556 -0.0012046778 -392.50704 0 628800 -392.50704 -392.50704 4.0272362e-05 -4.6957954e-05 1.6551117e-05 0.00015122392 -392.50704 0 628900 -392.50704 -392.50704 1.7026471e-07 2.3665784e-07 2.1566194e-07 5.8474343e-08 -392.50704 0 629000 -392.50704 -392.50704 -9.4577756e-08 -5.7428683e-08 -3.0264257e-07 7.6337988e-08 -392.50704 0 629054 -392.50704 -392.50704 2.2372578e-09 2.8322378e-09 2.4521087e-09 1.4274269e-09 -392.50704 0 Loop time of 0.575566 on 1 procs for 869 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.505773166 -392.507043667 -392.507043667 Force two-norm initial, final = 0.392487 6.30845e-12 Force max component initial, final = 0.376097 3.41575e-12 Final line search alpha, max atom move = 1 3.41575e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47113 | 0.47113 | 0.47113 | 0.0 | 81.85 Neigh | 0.024242 | 0.024242 | 0.024242 | 0.0 | 4.21 Comm | 0.019562 | 0.019562 | 0.019562 | 0.0 | 3.40 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.13 Other | | 0.05974 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629054 -392.55186 -392.55186 -110.4882 66.221482 -19.989781 -377.6963 -392.55186 0 629100 -392.55361 -392.55361 2.8432026 1.6700051 2.9391045 3.9204981 -392.55361 0 629200 -392.55369 -392.55369 0.36490002 1.285229 -0.12198584 -0.06854307 -392.55369 0 629300 -392.55369 -392.55369 -0.68016921 -1.1757725 0.21416918 -1.0789043 -392.55369 0 629400 -392.55369 -392.55369 -0.14320725 -0.11251299 -0.035716352 -0.28139242 -392.55369 0 629500 -392.55369 -392.55369 -0.00066820575 -0.020648734 -0.023280028 0.041924145 -392.55369 0 629600 -392.55369 -392.55369 -0.0010107711 0.00025836213 -0.00083368139 -0.0024569941 -392.55369 0 629632 -392.55369 -392.55369 -3.7512786e-05 -0.00036981866 -9.3220553e-06 0.00026660236 -392.55369 0 Loop time of 0.402242 on 1 procs for 578 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 = -392.551857872 -392.553694292 -392.553694292 Force two-norm initial, final = 0.480271 5.7061e-07 Force max component initial, final = 0.455534 4.45884e-07 Final line search alpha, max atom move = 1 4.45884e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32949 | 0.32949 | 0.32949 | 0.0 | 81.91 Neigh | 0.015701 | 0.015701 | 0.015701 | 0.0 | 3.90 Comm | 0.013741 | 0.013741 | 0.013741 | 0.0 | 3.42 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.14 Other | | 0.04265 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629632 -392.60499 -392.60499 -118.36307 99.50716 -16.233901 -438.36245 -392.60499 0 629700 -392.60742 -392.60742 4.2232155 -4.7382583 -1.7120719 19.119977 -392.60742 0 629800 -392.60746 -392.60746 0.76851093 1.186741 0.65490395 0.46388788 -392.60746 0 629900 -392.60746 -392.60746 0.29898637 -0.49637595 0.92823094 0.46510413 -392.60746 0 630000 -392.60746 -392.60746 0.24627193 0.25567583 0.25651412 0.22662583 -392.60746 0 630082 -392.60746 -392.60746 0.014478375 0.023752929 0.0074197906 0.012262406 -392.60746 0 Loop time of 0.307477 on 1 procs for 450 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 = -392.604989293 -392.607461413 -392.607461413 Force two-norm initial, final = 0.561837 4.74744e-05 Force max component initial, final = 0.528588 2.86303e-05 Final line search alpha, max atom move = 1 2.86303e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23525 | 0.23525 | 0.23525 | 0.0 | 76.51 Neigh | 0.031057 | 0.031057 | 0.031057 | 0.0 | 10.10 Comm | 0.011192 | 0.011192 | 0.011192 | 0.0 | 3.64 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.13 Other | | 0.02951 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630082 -392.66419 -392.66419 -155.31304 68.920605 -16.978772 -517.88097 -392.66419 0 630100 -392.66721 -392.66721 98.984557 2.0790797 192.96669 101.9079 -392.66721 0 630200 -392.66766 -392.66766 -5.4882577 -1.3736412 2.1184931 -17.209625 -392.66766 0 630300 -392.66767 -392.66767 0.47315673 0.39247856 0.46164056 0.56535107 -392.66767 0 630400 -392.66767 -392.66767 0.12495151 0.081838216 0.064104314 0.22891201 -392.66767 0 630500 -392.66767 -392.66767 0.0074093463 0.043228175 -0.0091952858 -0.01180485 -392.66767 0 630600 -392.66767 -392.66767 0.0011546751 0.0088568409 0.003923736 -0.0093165515 -392.66767 0 630700 -392.66767 -392.66767 0.030529797 0.060855853 0.035568118 -0.0048345796 -392.66767 0 630800 -392.66767 -392.66767 -0.00023630698 -0.013460319 0.0044167391 0.0083346585 -392.66767 0 630867 -392.66767 -392.66767 0.00082836149 0.00094154983 0.00081749156 0.00072604309 -392.66767 0 Loop time of 0.511533 on 1 procs for 785 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.664192834 -392.667665584 -392.667665584 Force two-norm initial, final = 0.652876 1.77514e-06 Force max component initial, final = 0.624327 1.13455e-06 Final line search alpha, max atom move = 1 1.13455e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42044 | 0.42044 | 0.42044 | 0.0 | 82.19 Neigh | 0.021028 | 0.021028 | 0.021028 | 0.0 | 4.11 Comm | 0.017241 | 0.017241 | 0.017241 | 0.0 | 3.37 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.13 Other | | 0.05201 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630867 -392.7303 -392.7303 -200.69262 32.920376 -31.963554 -603.03469 -392.7303 0 630900 -392.73459 -392.73459 16.528726 -19.183829 23.423266 45.34674 -392.73459 0 631000 -392.73498 -392.73498 13.976505 28.439735 -2.2605703 15.75035 -392.73498 0 631100 -392.73499 -392.73499 -0.23046027 -0.378337 0.76257992 -1.0756237 -392.73499 0 631200 -392.73499 -392.73499 -0.088094429 0.16778251 -0.4164798 -0.015585994 -392.73499 0 631300 -392.73499 -392.73499 0.0078006903 -0.087398111 0.11911508 -0.008314903 -392.73499 0 631376 -392.73499 -392.73499 0.0022470208 -0.017757657 0.018215765 0.0062829542 -392.73499 0 Loop time of 0.373249 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 = -392.73030117 -392.73499446 -392.73499446 Force two-norm initial, final = 0.754283 3.21751e-05 Force max component initial, final = 0.726763 2.19455e-05 Final line search alpha, max atom move = 1 2.19455e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28591 | 0.28591 | 0.28591 | 0.0 | 76.60 Neigh | 0.036611 | 0.036611 | 0.036611 | 0.0 | 9.81 Comm | 0.013569 | 0.013569 | 0.013569 | 0.0 | 3.64 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.12 Other | | 0.03659 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631376 -392.80348 -392.80348 -229.5607 9.3651473 -35.905531 -662.14173 -392.80348 0 631400 -392.80847 -392.80847 -11.68391 -9.250061 -4.7284214 -21.073247 -392.80847 0 631500 -392.80897 -392.80897 0.48217494 -15.690294 6.9383109 10.198508 -392.80897 0 631600 -392.80901 -392.80901 0.56243582 -0.11260589 -0.047191592 1.8471049 -392.80901 0 631700 -392.80902 -392.80902 -0.34844613 -0.18058866 -0.51085398 -0.35389576 -392.80902 0 631800 -392.80902 -392.80902 -0.052639648 -0.054897007 -0.046838157 -0.056183779 -392.80902 0 631878 -392.80902 -392.80902 0.00010828948 -0.00011090739 -0.00025851087 0.00069428669 -392.80902 0 Loop time of 0.341355 on 1 procs for 502 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.803484453 -392.809015516 -392.809015516 Force two-norm initial, final = 0.826209 1.85948e-06 Force max component initial, final = 0.797691 8.36541e-07 Final line search alpha, max atom move = 1 8.36541e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26128 | 0.26128 | 0.26128 | 0.0 | 76.54 Neigh | 0.034844 | 0.034844 | 0.034844 | 0.0 | 10.21 Comm | 0.012512 | 0.012512 | 0.012512 | 0.0 | 3.67 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.12 Other | | 0.03222 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13156 Ave neighs/atom = 113.414 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631878 -392.88121 -392.88121 -231.90938 -0.6081692 -23.121419 -671.99855 -392.88121 0 631900 -392.88622 -392.88622 -10.685392 -20.177175 17.560812 -29.439813 -392.88622 0 632000 -392.88679 -392.88679 -48.984489 -53.75708 -57.880901 -35.315485 -392.88679 0 632100 -392.88682 -392.88682 -1.6685025 -0.6899039 -2.4848882 -1.8307154 -392.88682 0 632200 -392.88682 -392.88682 -0.11830704 0.06295348 -0.42966403 0.011789433 -392.88682 0 632300 -392.88682 -392.88682 -0.0046654556 -0.029131413 0.020779416 -0.00564437 -392.88682 0 632400 -392.88682 -392.88682 -0.0041756448 -0.0046442847 -0.0044672536 -0.0034153961 -392.88682 0 632456 -392.88682 -392.88682 7.2926525e-05 0.00011683067 9.0048313e-05 1.1900594e-05 -392.88682 0 Loop time of 0.428678 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.881212743 -392.886817668 -392.886817668 Force two-norm initial, final = 0.837672 1.79576e-07 Force max component initial, final = 0.809229 1.40607e-07 Final line search alpha, max atom move = 1 1.40607e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32309 | 0.32309 | 0.32309 | 0.0 | 75.37 Neigh | 0.047861 | 0.047861 | 0.047861 | 0.0 | 11.16 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 3.68 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.12 Other | | 0.04131 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13174 ave 13174 max 13174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13174 Ave neighs/atom = 113.569 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632456 -392.958 -392.958 -208.48226 -4.636063 2.0617401 -622.87247 -392.958 0 632500 -392.96257 -392.96257 -9.8964661 -52.193037 26.182236 -3.6785974 -392.96257 0 632600 -392.96278 -392.96278 3.4799824 -0.10285312 14.239356 -3.6965559 -392.96278 0 632700 -392.9628 -392.9628 -0.70538791 -0.31462833 -2.0550505 0.25351514 -392.9628 0 632800 -392.9628 -392.9628 -0.51301086 -1.0352563 -0.13551274 -0.36826349 -392.9628 0 632900 -392.9628 -392.9628 -0.13643519 -0.018852024 -0.47496154 0.084507994 -392.9628 0 632980 -392.9628 -392.9628 -0.00014640605 -0.000368791 -0.00069551895 0.00062509181 -392.9628 0 Loop time of 0.370985 on 1 procs for 524 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.957998248 -392.962799765 -392.962799765 Force two-norm initial, final = 0.776787 2.01448e-06 Force max component initial, final = 0.749778 8.36944e-07 Final line search alpha, max atom move = 1 8.36944e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28376 | 0.28376 | 0.28376 | 0.0 | 76.49 Neigh | 0.037464 | 0.037464 | 0.037464 | 0.0 | 10.10 Comm | 0.013657 | 0.013657 | 0.013657 | 0.0 | 3.68 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.12 Other | | 0.03556 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13205 ave 13205 max 13205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13205 Ave neighs/atom = 113.836 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632980 -393.02643 -393.02643 -169.81484 -21.85592 31.283226 -518.87183 -393.02643 0 633000 -393.02949 -393.02949 -26.748067 -46.465271 94.530749 -128.30968 -393.02949 0 633100 -393.02982 -393.02982 -2.1635945 -4.6527542 4.3424411 -6.1804703 -393.02982 0 633200 -393.02983 -393.02983 0.0049035397 0.36485609 -0.30025238 -0.04989309 -393.02983 0 633300 -393.02983 -393.02983 -0.10272487 -0.21051761 -0.19957881 0.10192181 -393.02983 0 633400 -393.02983 -393.02983 0.019644329 -0.082919895 0.16635702 -0.024504134 -393.02983 0 633500 -393.02983 -393.02983 0.00023292427 0.00038308087 0.00091447221 -0.00059878028 -393.02983 0 633600 -393.02983 -393.02983 4.5068337e-06 3.4017974e-05 -3.6937746e-05 1.6440272e-05 -393.02983 0 633700 -393.02983 -393.02983 -5.289746e-08 1.2065229e-05 -6.7389391e-07 -1.1550027e-05 -393.02983 0 633800 -393.02983 -393.02983 -1.2143149e-08 -1.4680572e-08 -1.576336e-08 -5.9855131e-09 -393.02983 0 633828 -393.02983 -393.02983 -4.5145131e-09 8.704483e-09 -2.7387999e-09 -1.9509222e-08 -393.02983 0 Loop time of 0.57323 on 1 procs for 848 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 = -393.026433482 -393.029826472 -393.029826472 Force two-norm initial, final = 0.650093 2.63932e-11 Force max component initial, final = 0.624386 2.3481e-11 Final line search alpha, max atom move = 1 2.3481e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46711 | 0.46711 | 0.46711 | 0.0 | 81.49 Neigh | 0.026761 | 0.026761 | 0.026761 | 0.0 | 4.67 Comm | 0.019475 | 0.019475 | 0.019475 | 0.0 | 3.40 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.14 Other | | 0.05893 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633828 -393.07939 -393.07939 -125.33301 -60.952643 60.904581 -375.95097 -393.07939 0 633900 -393.08123 -393.08123 -2.9561499 -7.5633816 3.8822597 -5.1873278 -393.08123 0 634000 -393.08126 -393.08126 0.60734187 -0.16185261 1.8771614 0.10671682 -393.08126 0 634100 -393.08126 -393.08126 -0.74400407 -1.3283073 0.28738209 -1.191087 -393.08126 0 634200 -393.08126 -393.08126 -0.20852299 -0.22545489 -0.1048142 -0.29529989 -393.08126 0 634300 -393.08126 -393.08126 0.043158194 0.021443657 -0.015706854 0.12373778 -393.08126 0 634400 -393.08126 -393.08126 -0.0066605944 -0.0056699939 -0.0084056977 -0.0059060915 -393.08126 0 634500 -393.08126 -393.08126 0.00067630773 0.0010772572 0.00029616752 0.00065549849 -393.08126 0 634600 -393.08126 -393.08126 3.5260963e-08 3.3171374e-08 3.80591e-08 3.4552414e-08 -393.08126 0 634700 -393.08126 -393.08126 -4.189039e-10 1.8305385e-10 -3.8491776e-10 -1.0548478e-09 -393.08126 0 Loop time of 0.5919 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.079386241 -393.081258344 -393.081258344 Force two-norm initial, final = 0.482833 2.51814e-12 Force max component initial, final = 0.452293 1.26923e-12 Final line search alpha, max atom move = 1 1.26923e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48134 | 0.48134 | 0.48134 | 0.0 | 81.32 Neigh | 0.027874 | 0.027874 | 0.027874 | 0.0 | 4.71 Comm | 0.020055 | 0.020055 | 0.020055 | 0.0 | 3.39 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.14 Other | | 0.06169 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13209 ave 13209 max 13209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13209 Ave neighs/atom = 113.871 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634700 -393.11246 -393.11246 -82.75371 -116.18201 87.3341 -219.41322 -393.11246 0 634800 -393.11317 -393.11317 5.3460612 6.937008 5.0937906 4.0073848 -393.11317 0 634900 -393.11317 -393.11317 -0.16758721 -0.879462 0.29485176 0.081848611 -393.11317 0 635000 -393.11317 -393.11317 -0.0027821767 -0.061820522 0.088689896 -0.035215904 -393.11317 0 635100 -393.11317 -393.11317 -0.0012051351 -0.0032584876 -0.0038649812 0.0035080636 -393.11317 0 635200 -393.11317 -393.11317 -1.5965287e-08 -1.8448803e-07 4.0551672e-07 -2.6892455e-07 -393.11317 0 635300 -393.11317 -393.11317 -1.1535465e-08 -1.1461018e-08 -1.576361e-08 -7.3817661e-09 -393.11317 0 635348 -393.11317 -393.11317 -6.8752872e-09 -6.9987117e-09 -1.2710729e-08 -9.1642138e-10 -393.11317 0 Loop time of 0.426831 on 1 procs for 648 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.112459865 -393.113173467 -393.113173467 Force two-norm initial, final = 0.327481 1.7875e-11 Force max component initial, final = 0.263925 1.52853e-11 Final line search alpha, max atom move = 1 1.52853e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34809 | 0.34809 | 0.34809 | 0.0 | 81.55 Neigh | 0.019793 | 0.019793 | 0.019793 | 0.0 | 4.64 Comm | 0.014579 | 0.014579 | 0.014579 | 0.0 | 3.42 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.14 Other | | 0.04368 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13205 ave 13205 max 13205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13205 Ave neighs/atom = 113.836 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635348 -393.12436 -393.12436 -27.903431 -144.86186 123.76524 -62.613667 -393.12436 0 635400 -393.12447 -393.12447 3.1942472 7.0734391 1.8040435 0.70525892 -393.12447 0 635500 -393.12447 -393.12447 -0.11121821 -0.11773239 -0.19650974 -0.019412512 -393.12447 0 635600 -393.12447 -393.12447 -0.079187118 -0.10161505 -0.045077636 -0.090868672 -393.12447 0 635700 -393.12447 -393.12447 -0.030433076 -0.11012145 0.052443437 -0.033621217 -393.12447 0 635800 -393.12447 -393.12447 0.00028578829 0.00032875642 0.00019562057 0.00033298788 -393.12447 0 635900 -393.12447 -393.12447 5.1285412e-06 3.1647487e-06 1.1869844e-05 3.510312e-07 -393.12447 0 636000 -393.12447 -393.12447 1.0948547e-06 1.7192558e-06 6.5810446e-07 9.0720373e-07 -393.12447 0 636054 -393.12447 -393.12447 1.013292e-07 1.056527e-07 7.9032079e-08 1.1930281e-07 -393.12447 0 Loop time of 0.431622 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.124359495 -393.124473502 -393.124473502 Force two-norm initial, final = 0.243055 2.678e-10 Force max component initial, final = 0.174231 1.43492e-10 Final line search alpha, max atom move = 1 1.43492e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36642 | 0.36642 | 0.36642 | 0.0 | 84.89 Neigh | 0.0059478 | 0.0059478 | 0.0059478 | 0.0 | 1.38 Comm | 0.013883 | 0.013883 | 0.013883 | 0.0 | 3.22 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.14 Other | | 0.04466 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636054 -393.11656 -393.11656 15.40328 -175.33954 153.48245 68.066928 -393.11656 0 636100 -393.11668 -393.11668 0.053405842 -1.2554573 -0.97103174 2.3867065 -393.11668 0 636200 -393.11668 -393.11668 0.34483334 0.481978 0.58677662 -0.034254608 -393.11668 0 636300 -393.11668 -393.11668 -0.11080937 -0.39399971 0.13597885 -0.074407263 -393.11668 0 636400 -393.11668 -393.11668 -0.094790899 0.16559464 -0.39206087 -0.057906458 -393.11668 0 636500 -393.11668 -393.11668 0.054044887 -0.0019087017 0.074202792 0.08984057 -393.11668 0 636550 -393.11668 -393.11668 0.0015804166 0.0019460975 0.0005404369 0.0022547155 -393.11668 0 Loop time of 0.305624 on 1 procs for 496 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.116555465 -393.116680635 -393.116680635 Force two-norm initial, final = 0.2933 5.9842e-06 Force max component initial, final = 0.21088 2.71162e-06 Final line search alpha, max atom move = 1 2.71162e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25872 | 0.25872 | 0.25872 | 0.0 | 84.65 Neigh | 0.0048463 | 0.0048463 | 0.0048463 | 0.0 | 1.59 Comm | 0.0099387 | 0.0099387 | 0.0099387 | 0.0 | 3.25 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.03 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.15 Other | | 0.03157 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636550 -393.0926 -393.0926 49.847295 -195.58284 170.6472 174.47752 -393.0926 0 636600 -393.09306 -393.09306 3.9561798 13.228948 -4.4811537 3.1207449 -393.09306 0 636700 -393.09308 -393.09308 0.02695121 0.19292193 0.16246263 -0.27453093 -393.09308 0 636800 -393.09308 -393.09308 0.02501476 0.13837179 -0.049000735 -0.014326776 -393.09308 0 636884 -393.09308 -393.09308 0.00021116536 2.4951368e-05 0.00024072618 0.00036781853 -393.09308 0 Loop time of 0.243025 on 1 procs for 334 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 = -393.09259552 -393.093076888 -393.093076888 Force two-norm initial, final = 0.381943 1.55381e-06 Force max component initial, final = 0.235231 4.42344e-07 Final line search alpha, max atom move = 1 4.42344e-07 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18682 | 0.18682 | 0.18682 | 0.0 | 76.87 Neigh | 0.021838 | 0.021838 | 0.021838 | 0.0 | 8.99 Comm | 0.0092876 | 0.0092876 | 0.0092876 | 0.0 | 3.82 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.12 Other | | 0.0247 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636884 -393.05796 -393.05796 81.327925 -184.46301 174.43636 254.01043 -393.05796 0 636900 -393.05878 -393.05878 8.081442 5.493041 14.549041 4.2022439 -393.05878 0 637000 -393.05885 -393.05885 0.016181141 -0.29147136 -0.084665099 0.42467988 -393.05885 0 637100 -393.05886 -393.05886 -0.01055424 -0.020622987 0.014771147 -0.025810881 -393.05886 0 637200 -393.05886 -393.05886 -0.068930277 -0.2574083 0.10309318 -0.052475714 -393.05886 0 637300 -393.05886 -393.05886 0.0023792344 0.0016299035 0.0034234085 0.0020843913 -393.05886 0 637360 -393.05886 -393.05886 2.1444299e-05 -0.00045752452 -0.00015926288 0.0006811203 -393.05886 0 Loop time of 0.328952 on 1 procs for 476 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 = -393.057962991 -393.058855146 -393.058855146 Force two-norm initial, final = 0.44193 1.08911e-06 Force max component initial, final = 0.305522 8.19161e-07 Final line search alpha, max atom move = 1 8.19161e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27098 | 0.27098 | 0.27098 | 0.0 | 82.38 Neigh | 0.011564 | 0.011564 | 0.011564 | 0.0 | 3.52 Comm | 0.011176 | 0.011176 | 0.011176 | 0.0 | 3.40 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.12 Other | | 0.03474 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637360 -393.0185 -393.0185 88.914839 -174.70077 155.85001 285.59528 -393.0185 0 637400 -393.01955 -393.01955 7.4552248 2.2980371 6.8133385 13.254299 -393.01955 0 637500 -393.01958 -393.01958 0.058159405 -0.12527402 0.32828352 -0.028531291 -393.01958 0 637600 -393.01958 -393.01958 -0.43909691 -0.84062982 0.015834353 -0.49249527 -393.01958 0 637700 -393.01958 -393.01958 0.0059675172 0.04465584 -0.014256673 -0.012496615 -393.01958 0 637800 -393.01958 -393.01958 -0.00051125278 -0.0084047261 0.013525145 -0.0066541768 -393.01958 0 637900 -393.01958 -393.01958 -6.7984811e-06 1.7544777e-05 0.00031204097 -0.00034998119 -393.01958 0 638000 -393.01958 -393.01958 -2.3735041e-09 -7.7790859e-08 2.0425103e-07 -1.3358068e-07 -393.01958 0 638060 -393.01958 -393.01958 3.2454932e-08 4.5780648e-08 4.9792847e-09 4.6604862e-08 -393.01958 0 Loop time of 0.449658 on 1 procs for 700 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.018504854 -393.019584021 -393.019584021 Force two-norm initial, final = 0.45603 8.23137e-11 Force max component initial, final = 0.343548 5.60555e-11 Final line search alpha, max atom move = 1 5.60555e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3722 | 0.3722 | 0.3722 | 0.0 | 82.77 Neigh | 0.015117 | 0.015117 | 0.015117 | 0.0 | 3.36 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 3.34 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.14 Other | | 0.04656 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13158 ave 13158 max 13158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13158 Ave neighs/atom = 113.431 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638060 -392.97984 -392.97984 103.26372 -114.95753 134.57758 290.17113 -392.97984 0 638100 -392.98087 -392.98087 32.297268 22.742477 52.423937 21.725391 -392.98087 0 638200 -392.98092 -392.98092 -0.65539211 -1.051385 -2.2145272 1.2997359 -392.98092 0 638300 -392.98092 -392.98092 -0.42087842 0.39872781 -1.5716936 -0.089669511 -392.98092 0 638400 -392.98092 -392.98092 0.3723938 0.22480146 0.65964436 0.23273558 -392.98092 0 638500 -392.98092 -392.98092 -0.052247051 0.14740007 -0.13068818 -0.17345304 -392.98092 0 638600 -392.98092 -392.98092 -0.016351043 -0.047714582 0.010582704 -0.011921252 -392.98092 0 638700 -392.98092 -392.98092 -0.054676807 -0.057327493 -0.080559852 -0.026143076 -392.98092 0 638800 -392.98092 -392.98092 0.040992747 0.042621631 0.042280565 0.038076044 -392.98092 0 638900 -392.98092 -392.98092 6.3385225e-05 8.7976968e-05 8.4474876e-05 1.7703831e-05 -392.98092 0 638991 -392.98092 -392.98092 1.8470117e-06 2.5964785e-06 1.1871565e-06 1.7574002e-06 -392.98092 0 Loop time of 0.580926 on 1 procs for 931 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 = -392.979843641 -392.980923125 -392.980923125 Force two-norm initial, final = 0.421921 4.08327e-09 Force max component initial, final = 0.349095 3.12476e-09 Final line search alpha, max atom move = 1 3.12476e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48546 | 0.48546 | 0.48546 | 0.0 | 83.57 Neigh | 0.015296 | 0.015296 | 0.015296 | 0.0 | 2.63 Comm | 0.01915 | 0.01915 | 0.01915 | 0.0 | 3.30 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.13 Other | | 0.0601 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638991 -392.9465 -392.9465 102.33726 -58.839677 110.59259 255.25885 -392.9465 0 639000 -392.94715 -392.94715 -27.166804 29.245932 67.502066 -178.24841 -392.94715 0 639100 -392.94735 -392.94735 -1.4584882 -2.302927 -2.6880361 0.61549853 -392.94735 0 639200 -392.94735 -392.94735 -0.01096242 -0.011918296 -0.024670661 0.0037016956 -392.94735 0 639300 -392.94735 -392.94735 -0.0040474342 -0.00074534743 -0.0096471792 -0.001749776 -392.94735 0 639350 -392.94735 -392.94735 -0.0001939932 -0.00047969814 7.6830291e-05 -0.00017911175 -392.94735 0 Loop time of 0.251736 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.946501582 -392.947352435 -392.947352435 Force two-norm initial, final = 0.35463 1.06335e-06 Force max component initial, final = 0.307138 5.77334e-07 Final line search alpha, max atom move = 1 5.77334e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20118 | 0.20118 | 0.20118 | 0.0 | 79.92 Neigh | 0.015494 | 0.015494 | 0.015494 | 0.0 | 6.15 Comm | 0.0087924 | 0.0087924 | 0.0087924 | 0.0 | 3.49 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.14 Other | | 0.02584 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639350 -392.92077 -392.92077 79.888238 -36.367524 80.988487 195.04375 -392.92077 0 639400 -392.92127 -392.92127 1.7828832 1.1015247 2.7187872 1.5283377 -392.92127 0 639500 -392.92128 -392.92128 -0.072943136 -0.011618749 -0.075280116 -0.13193054 -392.92128 0 639600 -392.92129 -392.92129 -0.105942 0.0031386471 -0.22367995 -0.097284689 -392.92129 0 639700 -392.92129 -392.92129 -0.07945199 0.042400001 -0.11265614 -0.16809983 -392.92129 0 639800 -392.92129 -392.92129 0.00056715333 0.00029745674 -0.0038056699 0.0052096732 -392.92129 0 639900 -392.92129 -392.92129 0.0010130619 0.0026174186 0.00011870866 0.0003030583 -392.92129 0 640000 -392.92129 -392.92129 0.0002448374 0.00032136661 0.00014828306 0.00026486254 -392.92129 0 640032 -392.92129 -392.92129 4.3884555e-05 5.0302723e-05 4.0037082e-05 4.1313861e-05 -392.92129 0 Loop time of 0.448736 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.920770366 -392.921285072 -392.921285072 Force two-norm initial, final = 0.267931 1.1063e-07 Force max component initial, final = 0.234719 6.05458e-08 Final line search alpha, max atom move = 1 6.05458e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37277 | 0.37277 | 0.37277 | 0.0 | 83.07 Neigh | 0.012858 | 0.012858 | 0.012858 | 0.0 | 2.87 Comm | 0.014818 | 0.014818 | 0.014818 | 0.0 | 3.30 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.13 Other | | 0.04758 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640032 -392.90341 -392.90341 51.232781 -25.970317 51.085404 128.58325 -392.90341 0 640100 -392.90363 -392.90363 2.4102494 5.7491166 -2.3353241 3.8169559 -392.90363 0 640200 -392.90363 -392.90363 0.23600647 0.58113543 -0.21092264 0.33780662 -392.90363 0 640300 -392.90363 -392.90363 0.35631739 -0.2375226 0.57038982 0.73608495 -392.90363 0 640400 -392.90364 -392.90364 0.047186017 0.12252685 -0.21452874 0.23355994 -392.90364 0 640500 -392.90364 -392.90364 0.0058662601 0.0083386671 0.014384668 -0.0051245549 -392.90364 0 640600 -392.90364 -392.90364 0.00030958135 -0.00073223765 0.0050253571 -0.0033643754 -392.90364 0 640700 -392.90364 -392.90364 -2.2237661e-06 -3.2910117e-06 3.5113044e-06 -6.891591e-06 -392.90364 0 640777 -392.90364 -392.90364 -4.0625817e-08 -2.0804256e-06 2.7197844e-06 -7.6123627e-07 -392.90364 0 Loop time of 0.488749 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.903408914 -392.903635325 -392.903635325 Force two-norm initial, final = 0.176001 4.3603e-09 Force max component initial, final = 0.154757 3.2736e-09 Final line search alpha, max atom move = 1 3.2736e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41082 | 0.41082 | 0.41082 | 0.0 | 84.06 Neigh | 0.0085447 | 0.0085447 | 0.0085447 | 0.0 | 1.75 Comm | 0.016053 | 0.016053 | 0.016053 | 0.0 | 3.28 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.13 Other | | 0.05257 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640777 -392.89459 -392.89459 21.118206 -18.108004 21.724384 59.738236 -392.89459 0 640800 -392.89463 -392.89463 -0.16363094 10.904638 5.9168046 -17.312335 -392.89463 0 640900 -392.89464 -392.89464 -0.20225421 0.16106723 -0.38324795 -0.38458191 -392.89464 0 641000 -392.89464 -392.89464 -0.1347395 0.017912718 -0.076449628 -0.3456816 -392.89464 0 641100 -392.89464 -392.89464 -0.17954623 -0.3474313 -0.069304972 -0.1219024 -392.89464 0 641200 -392.89464 -392.89464 0.0037497469 0.045053954 0.066657645 -0.10046236 -392.89464 0 641300 -392.89464 -392.89464 0.0013669261 0.044484771 -0.051107652 0.010723659 -392.89464 0 641400 -392.89464 -392.89464 -0.00017328821 0.0016118569 -7.0507471e-05 -0.0020612141 -392.89464 0 641500 -392.89464 -392.89464 -6.2624426e-07 2.445063e-05 3.7290997e-05 -6.362036e-05 -392.89464 0 641514 -392.89464 -392.89464 -6.1023347e-08 5.9144458e-06 -5.5335125e-06 -5.6400335e-07 -392.89464 0 Loop time of 0.466993 on 1 procs for 737 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 = -392.89459096 -392.894639289 -392.894639289 Force two-norm initial, final = 0.0823732 9.29131e-08 Force max component initial, final = 0.0719038 2.50702e-08 Final line search alpha, max atom move = 0.5 1.25351e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39384 | 0.39384 | 0.39384 | 0.0 | 84.33 Neigh | 0.0072172 | 0.0072172 | 0.0072172 | 0.0 | 1.55 Comm | 0.015311 | 0.015311 | 0.015311 | 0.0 | 3.28 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.15 Other | | 0.04978 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641514 -392.89424 -392.89424 -2.1439248 6.2159206 -6.8820072 -5.7656879 -392.89424 0 641600 -392.89424 -392.89424 -0.47885562 -0.25989175 -0.58374541 -0.59292969 -392.89424 0 641700 -392.89424 -392.89424 0.00017875321 -2.2999584e-05 0.00095341222 -0.000394153 -392.89424 0 641800 -392.89424 -392.89424 0.00011464131 -4.8161248e-05 0.0002580037 0.00013408147 -392.89424 0 641900 -392.89424 -392.89424 4.6112443e-09 3.5770091e-08 4.5441178e-08 -6.7377536e-08 -392.89424 0 641907 -392.89424 -392.89424 -4.5839196e-09 -1.5991431e-08 -2.8733173e-09 5.1129899e-09 -392.89424 0 Loop time of 0.248041 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.894237494 -392.894244131 -392.894244131 Force two-norm initial, final = 0.0159038 9.61057e-11 Force max component initial, final = 0.00828378 2.24939e-11 Final line search alpha, max atom move = 1 2.24939e-11 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2125 | 0.2125 | 0.2125 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079913 | 0.0079913 | 0.0079913 | 0.0 | 3.22 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.14 Other | | 0.02713 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641907 -392.90252 -392.90252 -29.268131 20.372299 -35.411098 -72.765595 -392.90252 0 642000 -392.90263 -392.90263 -0.2823328 1.6142933 -1.8482531 -0.61303861 -392.90263 0 642100 -392.90263 -392.90263 1.3994754 0.65412056 1.5876384 1.9566673 -392.90263 0 642200 -392.90263 -392.90263 0.12877139 0.43963901 -0.17521936 0.12189453 -392.90263 0 642300 -392.90263 -392.90263 -0.00070365783 -0.0053277411 -0.0039214213 0.0071381889 -392.90263 0 642309 -392.90263 -392.90263 0.0035724192 -0.034125453 -0.024579789 0.0694225 -392.90263 0 Loop time of 0.266571 on 1 procs for 402 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 = -392.902523948 -392.902627347 -392.902627347 Force two-norm initial, final = 0.105634 9.85996e-05 Force max component initial, final = 0.0875866 8.35635e-05 Final line search alpha, max atom move = 1 8.35635e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2138 | 0.2138 | 0.2138 | 0.0 | 80.21 Neigh | 0.016203 | 0.016203 | 0.016203 | 0.0 | 6.08 Comm | 0.0092866 | 0.0092866 | 0.0092866 | 0.0 | 3.48 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.13 Other | | 0.02684 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642309 -392.91964 -392.91964 -56.901206 29.836581 -63.389252 -137.15095 -392.91964 0 642400 -392.91996 -392.91996 0.82244834 -1.1022108 3.1328895 0.43666631 -392.91996 0 642500 -392.91997 -392.91997 -0.55230611 -0.71173774 0.076406819 -1.0215874 -392.91997 0 642600 -392.91997 -392.91997 -0.13321047 -0.052631194 -0.17389416 -0.17310605 -392.91997 0 642700 -392.91997 -392.91997 -0.027625688 0.13263542 -0.11915356 -0.09635892 -392.91997 0 642800 -392.91997 -392.91997 -0.038905898 -0.02978204 -0.04033913 -0.046596524 -392.91997 0 642838 -392.91997 -392.91997 -0.00077094105 0.0004958246 0.00014980157 -0.0029584493 -392.91997 0 Loop time of 0.340855 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.919637337 -392.919968096 -392.919968096 Force two-norm initial, final = 0.193959 9.03575e-06 Force max component initial, final = 0.165078 3.56093e-06 Final line search alpha, max atom move = 1 3.56093e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27328 | 0.27328 | 0.27328 | 0.0 | 80.17 Neigh | 0.021006 | 0.021006 | 0.021006 | 0.0 | 6.16 Comm | 0.011919 | 0.011919 | 0.011919 | 0.0 | 3.50 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.12 Other | | 0.03415 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642838 -392.94523 -392.94523 -80.760344 42.423967 -91.531977 -193.17302 -392.94523 0 642900 -392.94584 -392.94584 -0.33642499 -2.4692824 5.8499571 -4.3899496 -392.94584 0 643000 -392.94587 -392.94587 0.61598964 1.2571488 -0.068375268 0.65919537 -392.94587 0 643100 -392.94587 -392.94587 -0.48368167 0.58585527 -0.47330923 -1.563591 -392.94587 0 643200 -392.94587 -392.94587 -0.037588063 -0.031364089 -0.081744384 0.0003442837 -392.94587 0 643300 -392.94587 -392.94587 -0.01046767 0.0055413919 -0.032503508 -0.0044408948 -392.94587 0 643353 -392.94587 -392.94587 0.083837647 0.12841492 0.070101044 0.052996971 -392.94587 0 Loop time of 0.344209 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.945228774 -392.945866863 -392.945866863 Force two-norm initial, final = 0.273717 0.000189347 Force max component initial, final = 0.232485 0.000154515 Final line search alpha, max atom move = 1 0.000154515 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2796 | 0.2796 | 0.2796 | 0.0 | 81.23 Neigh | 0.016683 | 0.016683 | 0.016683 | 0.0 | 4.85 Comm | 0.011809 | 0.011809 | 0.011809 | 0.0 | 3.43 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.14 Other | | 0.03556 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643353 -392.97789 -392.97789 -87.673785 81.271339 -116.15538 -228.13732 -392.97789 0 643400 -392.97874 -392.97874 2.9761626 1.5246321 0.3283416 7.0755142 -392.97874 0 643500 -392.97878 -392.97878 0.018548947 0.17175941 -0.81951847 0.70340591 -392.97878 0 643600 -392.97878 -392.97878 9.3315759e-05 -0.0040011092 -0.00039806301 0.0046791195 -392.97878 0 643700 -392.97878 -392.97878 0.00094130709 0.00096592679 -0.001856813 0.0037148075 -392.97878 0 643800 -392.97878 -392.97878 2.2640833e-09 -6.498385e-09 7.5542484e-09 5.7363864e-09 -392.97878 0 643828 -392.97878 -392.97878 -6.9627492e-09 1.5278115e-09 1.8232993e-08 -4.0649052e-08 -392.97878 0 Loop time of 0.310486 on 1 procs for 475 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 = -392.977887448 -392.978777852 -392.978777852 Force two-norm initial, final = 0.336001 6.23139e-11 Force max component initial, final = 0.274527 4.89176e-11 Final line search alpha, max atom move = 1 4.89176e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25176 | 0.25176 | 0.25176 | 0.0 | 81.09 Neigh | 0.015515 | 0.015515 | 0.015515 | 0.0 | 5.00 Comm | 0.010784 | 0.010784 | 0.010784 | 0.0 | 3.47 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.13 Other | | 0.03195 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643828 -393.01415 -393.01415 -76.581443 144.02616 -136.79382 -236.97667 -393.01415 0 643900 -393.01511 -393.01511 5.6496554 5.6803705 6.1370253 5.1315704 -393.01511 0 644000 -393.01513 -393.01513 0.1355683 -0.056401149 0.29364695 0.16945911 -393.01513 0 644100 -393.01513 -393.01513 -0.019226818 -0.021153493 -0.025084085 -0.011442878 -393.01513 0 644200 -393.01513 -393.01513 0.00052273584 0.00054417231 0.0005244556 0.0004995796 -393.01513 0 644300 -393.01513 -393.01513 1.8775527e-06 -6.8251124e-06 3.337882e-06 9.1198883e-06 -393.01513 0 644400 -393.01513 -393.01513 -1.2224797e-07 -9.4349242e-08 -1.5628388e-07 -1.1611077e-07 -393.01513 0 644472 -393.01513 -393.01513 -9.6713071e-11 -1.8709969e-09 -3.6201142e-09 5.2009719e-09 -393.01513 0 Loop time of 0.430438 on 1 procs for 644 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 = -393.01415273 -393.015128832 -393.015128832 Force two-norm initial, final = 0.384007 1.44141e-11 Force max component initial, final = 0.285122 6.25825e-12 Final line search alpha, max atom move = 1 6.25825e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3484 | 0.3484 | 0.3484 | 0.0 | 80.94 Neigh | 0.021729 | 0.021729 | 0.021729 | 0.0 | 5.05 Comm | 0.014873 | 0.014873 | 0.014873 | 0.0 | 3.46 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.15 Other | | 0.0447 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644472 -393.04882 -393.04882 -73.27395 176.61111 -159.61967 -236.81329 -393.04882 0 644500 -393.0497 -393.0497 -22.408156 -26.942003 -19.01485 -21.267616 -393.0497 0 644600 -393.04977 -393.04977 2.1807724 3.3119825 0.045101996 3.1852327 -393.04977 0 644700 -393.04977 -393.04977 0.77459436 1.921389 0.9909599 -0.58856578 -393.04977 0 644800 -393.04977 -393.04977 0.68623878 0.76377686 0.029176465 1.265763 -393.04977 0 644900 -393.04977 -393.04977 -0.0072344695 -0.0042150822 -0.0066169966 -0.01087133 -393.04977 0 645000 -393.04977 -393.04977 0.0011009946 0.0048395778 -0.0015928313 5.6237259e-05 -393.04977 0 645100 -393.04977 -393.04977 1.4678995e-07 -0.0001401044 0.00019004113 -4.9496359e-05 -393.04977 0 645200 -393.04977 -393.04977 9.488858e-07 1.1515929e-06 7.683314e-07 9.2673306e-07 -393.04977 0 645300 -393.04977 -393.04977 -9.1732698e-09 -1.1862403e-08 -2.7070799e-09 -1.2950326e-08 -393.04977 0 645320 -393.04977 -393.04977 -1.195199e-08 -2.5952049e-08 -1.2763393e-08 2.8594709e-09 -393.04977 0 Loop time of 0.553621 on 1 procs for 848 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.048820668 -393.049770081 -393.049770081 Force two-norm initial, final = 0.414204 3.74115e-11 Force max component initial, final = 0.284889 3.12074e-11 Final line search alpha, max atom move = 1 3.12074e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45939 | 0.45939 | 0.45939 | 0.0 | 82.98 Neigh | 0.015858 | 0.015858 | 0.015858 | 0.0 | 2.86 Comm | 0.018556 | 0.018556 | 0.018556 | 0.0 | 3.35 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.14 Other | | 0.05886 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645320 -393.07678 -393.07678 -66.24855 179.11341 -167.45964 -210.39942 -393.07678 0 645400 -393.07749 -393.07749 -0.68804489 -9.3526818 4.1449233 3.1436238 -393.07749 0 645500 -393.07749 -393.07749 0.21188175 0.029006504 0.46896029 0.13767846 -393.07749 0 645600 -393.07749 -393.07749 0.098684923 0.20330635 0.031887263 0.060861161 -393.07749 0 645700 -393.07749 -393.07749 -0.0048574997 -0.20958735 -0.112383 0.30739786 -393.07749 0 645800 -393.07749 -393.07749 -0.0073005213 -0.0069041497 -0.0074782424 -0.0075191716 -393.07749 0 645900 -393.07749 -393.07749 -0.0041322668 -0.0028803266 -0.0044055084 -0.0051109655 -393.07749 0 646000 -393.07749 -393.07749 -0.00093034043 -0.0049770156 -0.00088487252 0.0030708668 -393.07749 0 646100 -393.07749 -393.07749 -5.8612919e-06 -1.0420391e-05 -1.1513901e-05 4.3504166e-06 -393.07749 0 646178 -393.07749 -393.07749 -9.4768433e-09 1.9561146e-08 -1.5859261e-08 -3.2132415e-08 -393.07749 0 Loop time of 0.554114 on 1 procs for 858 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.076775185 -393.077492173 -393.077492173 Force two-norm initial, final = 0.396197 5.23293e-11 Force max component initial, final = 0.253082 3.8655e-11 Final line search alpha, max atom move = 1 3.8655e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46261 | 0.46261 | 0.46261 | 0.0 | 83.49 Neigh | 0.012192 | 0.012192 | 0.012192 | 0.0 | 2.20 Comm | 0.018542 | 0.018542 | 0.018542 | 0.0 | 3.35 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.15 Other | | 0.0598 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646178 -393.09258 -393.09258 -35.494056 183.99618 -158.78652 -131.69183 -393.09258 0 646200 -393.09286 -393.09286 -4.6811131 0.8367355 -11.708705 -3.1713702 -393.09286 0 646300 -393.09288 -393.09288 -0.86430858 -0.52655673 -1.5822824 -0.48408664 -393.09288 0 646400 -393.09288 -393.09288 -0.69871027 -0.25440618 -1.0350466 -0.80667808 -393.09288 0 646500 -393.09288 -393.09288 -0.61537359 -1.0299918 -0.39809141 -0.41803759 -393.09288 0 646600 -393.09288 -393.09288 0.26621921 -0.030686312 0.96778076 -0.13843683 -393.09288 0 646700 -393.09288 -393.09288 0.21944538 0.2214073 0.50188378 -0.064954946 -393.09288 0 646800 -393.09288 -393.09288 0.24046311 0.44520649 0.25473928 0.021443577 -393.09288 0 646900 -393.09288 -393.09288 -0.0083765282 -0.006337814 -0.011613942 -0.0071778288 -393.09288 0 646926 -393.09288 -393.09288 -0.027769357 -0.038804107 -0.015057391 -0.029446572 -393.09288 0 Loop time of 0.482064 on 1 procs for 748 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 = -393.092581648 -393.092882978 -393.092882978 Force two-norm initial, final = 0.335597 6.20738e-05 Force max component initial, final = 0.221299 4.66539e-05 Final line search alpha, max atom move = 1 4.66539e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40386 | 0.40386 | 0.40386 | 0.0 | 83.78 Neigh | 0.0085936 | 0.0085936 | 0.0085936 | 0.0 | 1.78 Comm | 0.016071 | 0.016071 | 0.016071 | 0.0 | 3.33 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.13 Other | | 0.05272 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646926 -393.09172 -393.09172 -2.1339317 154.42657 -141.8893 -18.939063 -393.09172 0 647000 -393.09178 -393.09178 -0.72530022 -1.4068209 0.33075721 -1.099837 -393.09178 0 647100 -393.09178 -393.09178 -0.11982535 -0.40099754 -0.17380006 0.21532156 -393.09178 0 647200 -393.09178 -393.09178 0.21950379 0.39709899 -0.069716165 0.33112854 -393.09178 0 647300 -393.09178 -393.09178 0.29760469 0.65974402 0.23452499 -0.0014549429 -393.09178 0 647400 -393.09178 -393.09178 0.046687893 0.040322456 0.019247706 0.080493519 -393.09178 0 647467 -393.09178 -393.09178 -2.342345e-05 -1.082394e-05 -0.00011651845 5.7072039e-05 -393.09178 0 Loop time of 0.323015 on 1 procs for 541 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 = -393.091721236 -393.091782496 -393.091782496 Force two-norm initial, final = 0.253641 4.20225e-07 Force max component initial, final = 0.185723 1.40163e-07 Final line search alpha, max atom move = 1 1.40163e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27431 | 0.27431 | 0.27431 | 0.0 | 84.92 Neigh | 0.0027175 | 0.0027175 | 0.0027175 | 0.0 | 0.84 Comm | 0.010689 | 0.010689 | 0.010689 | 0.0 | 3.31 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.14 Other | | 0.03476 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647467 -393.07142 -393.07142 50.402966 133.83271 -112.43788 129.81407 -393.07142 0 647500 -393.07176 -393.07176 -3.2863974 -9.0048234 13.295449 -14.149818 -393.07176 0 647600 -393.07178 -393.07178 0.35859913 -1.0982479 0.93602981 1.2380155 -393.07178 0 647700 -393.07178 -393.07178 -0.0057691135 -0.95020206 0.68765421 0.2452405 -393.07178 0 647800 -393.07178 -393.07178 -0.023120088 -0.0038436149 0.035072664 -0.10058931 -393.07178 0 647900 -393.07178 -393.07178 0.0046383904 0.024699101 -0.0043811409 -0.006402789 -393.07178 0 647915 -393.07178 -393.07178 0.0042540326 -0.014342446 -0.0027883827 0.029892926 -393.07178 0 Loop time of 0.289853 on 1 procs for 448 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.071421842 -393.071776338 -393.071776338 Force two-norm initial, final = 0.268447 4.62921e-05 Force max component initial, final = 0.160955 3.59496e-05 Final line search alpha, max atom move = 1 3.59496e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23729 | 0.23729 | 0.23729 | 0.0 | 81.87 Neigh | 0.011069 | 0.011069 | 0.011069 | 0.0 | 3.82 Comm | 0.0099146 | 0.0099146 | 0.0099146 | 0.0 | 3.42 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.14 Other | | 0.03105 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647915 -393.03129 -393.03129 101.25943 93.598077 -82.644996 292.8252 -393.03129 0 648000 -393.03262 -393.03262 -0.64610556 -0.82442364 -1.9996254 0.88573234 -393.03262 0 648100 -393.03263 -393.03263 -0.21550176 -0.35296417 -0.34919766 0.055656538 -393.03263 0 648200 -393.03263 -393.03263 0.245942 0.45818777 0.38316233 -0.10352411 -393.03263 0 648300 -393.03263 -393.03263 -0.17362988 -0.16153043 -0.18747612 -0.1718831 -393.03263 0 648400 -393.03263 -393.03263 0.0004593121 0.0053456342 -0.0016345133 -0.0023331845 -393.03263 0 648500 -393.03263 -393.03263 0.006549654 0.013546269 0.010187163 -0.0040844696 -393.03263 0 648600 -393.03263 -393.03263 0.00018007491 0.00015787116 0.00011342567 0.0002689279 -393.03263 0 648662 -393.03263 -393.03263 1.4013771e-06 -6.0450701e-06 8.6802318e-06 1.5689695e-06 -393.03263 0 Loop time of 0.467763 on 1 procs for 747 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.031286352 -393.032631103 -393.032631103 Force two-norm initial, final = 0.40032 1.99147e-08 Force max component initial, final = 0.352196 1.04432e-08 Final line search alpha, max atom move = 1 1.04432e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37981 | 0.37981 | 0.37981 | 0.0 | 81.20 Neigh | 0.021631 | 0.021631 | 0.021631 | 0.0 | 4.62 Comm | 0.016402 | 0.016402 | 0.016402 | 0.0 | 3.51 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.13 Other | | 0.04919 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648662 -392.97377 -392.97377 143.50183 37.869761 -56.724234 449.35997 -392.97377 0 648700 -392.97643 -392.97643 -12.05524 -22.968541 -73.460168 60.26299 -392.97643 0 648800 -392.97658 -392.97658 2.2061834 -4.5663262 13.179946 -1.9950697 -392.97658 0 648900 -392.97659 -392.97659 1.6766912 2.4901855 0.79571761 1.7441703 -392.97659 0 649000 -392.97659 -392.97659 -0.40796798 -0.064930335 -0.12253563 -1.036438 -392.97659 0 649100 -392.97659 -392.97659 0.021622407 0.034847233 0.020194082 0.0098259063 -392.97659 0 649200 -392.97659 -392.97659 -0.012624266 -0.031156867 -0.0097607954 0.0030448657 -392.97659 0 649223 -392.97659 -392.97659 -0.0069868823 -0.028067526 -0.012751006 0.019857885 -392.97659 0 Loop time of 0.387789 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.973770827 -392.976586907 -392.976586907 Force two-norm initial, final = 0.572124 4.48473e-05 Force max component initial, final = 0.540552 3.37747e-05 Final line search alpha, max atom move = 1 3.37747e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30155 | 0.30155 | 0.30155 | 0.0 | 77.76 Neigh | 0.032233 | 0.032233 | 0.032233 | 0.0 | 8.31 Comm | 0.014147 | 0.014147 | 0.014147 | 0.0 | 3.65 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.13 Other | | 0.03927 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649223 -392.90433 -392.90433 189.00068 6.7594462 -23.832391 584.07498 -392.90433 0 649300 -392.90867 -392.90867 2.8177114 -8.075113 8.082921 8.4453261 -392.90867 0 649400 -392.90872 -392.90872 0.40999445 -0.0996103 1.3356612 -0.0060675643 -392.90872 0 649500 -392.90872 -392.90872 0.45097702 0.032155108 0.38827792 0.93249805 -392.90872 0 649600 -392.90872 -392.90872 0.30425598 -0.029995135 1.2239157 -0.28115262 -392.90872 0 649700 -392.90872 -392.90872 -0.0017528726 0.0050336808 -0.017521422 0.007229123 -392.90872 0 649800 -392.90872 -392.90872 -0.00098804804 0.0077670209 -0.033193119 0.022461954 -392.90872 0 649889 -392.90872 -392.90872 0.0094921693 -0.0084792017 0.032089129 0.0048665802 -392.90872 0 Loop time of 0.453388 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.904327833 -392.908724519 -392.908724519 Force two-norm initial, final = 0.734054 4.09533e-05 Force max component initial, final = 0.702764 3.86224e-05 Final line search alpha, max atom move = 1 3.86224e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36411 | 0.36411 | 0.36411 | 0.0 | 80.31 Neigh | 0.024444 | 0.024444 | 0.024444 | 0.0 | 5.39 Comm | 0.016066 | 0.016066 | 0.016066 | 0.0 | 3.54 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.13 Other | | 0.04808 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649889 -392.82998 -392.82998 222.27529 -9.0992513 6.4765825 669.44854 -392.82998 0 649900 -392.83449 -392.83449 1.7846228 -14.843215 7.2971287 12.899954 -392.83449 0 650000 -392.83543 -392.83543 -13.651272 -6.6356078 -6.990725 -27.327483 -392.83543 0 650100 -392.83548 -392.83548 -0.70030035 0.62123045 1.5396637 -4.2617952 -392.83548 0 650200 -392.83548 -392.83548 -0.01015233 0.0024316533 -0.074126965 0.041238321 -392.83548 0 650300 -392.83548 -392.83548 0.015977769 -0.0070177705 0.041179749 0.013771329 -392.83548 0 650400 -392.83548 -392.83548 9.169513e-05 5.3351159e-05 0.00078094174 -0.00055920751 -392.83548 0 650500 -392.83548 -392.83548 2.8136957e-06 2.8877788e-06 2.6831025e-06 2.8702058e-06 -392.83548 0 650600 -392.83548 -392.83548 7.7101781e-09 4.3389271e-09 8.3200768e-09 1.047153e-08 -392.83548 0 650700 -392.83548 -392.83548 3.601838e-09 3.7225024e-09 3.5135457e-09 3.5694657e-09 -392.83548 0 650706 -392.83548 -392.83548 -3.8766537e-11 -7.6855696e-10 -1.1807938e-10 7.7033673e-10 -392.83548 0 Loop time of 0.541875 on 1 procs for 817 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 = -392.829979993 -392.835477116 -392.835477116 Force two-norm initial, final = 0.839152 2.1217e-12 Force max component initial, final = 0.80573 9.26982e-13 Final line search alpha, max atom move = 1 9.26982e-13 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4324 | 0.4324 | 0.4324 | 0.0 | 79.80 Neigh | 0.033552 | 0.033552 | 0.033552 | 0.0 | 6.19 Comm | 0.01919 | 0.01919 | 0.01919 | 0.0 | 3.54 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.14 Other | | 0.05583 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650706 -392.75692 -392.75692 237.48512 -16.560125 29.088289 699.92719 -392.75692 0 650800 -392.76261 -392.76261 11.524468 20.307155 6.6861494 7.5801011 -392.76261 0 650900 -392.76273 -392.76273 0.10925339 0.67963456 0.18629874 -0.53817314 -392.76273 0 651000 -392.76273 -392.76273 0.077694852 -0.27113332 0.4109837 0.093234178 -392.76273 0 651100 -392.76274 -392.76274 -0.00096190149 -0.0014740342 -0.00045656966 -0.00095510058 -392.76274 0 651200 -392.76274 -392.76274 -1.2020776e-08 -3.0206583e-07 2.6587872e-07 1.2478214e-10 -392.76274 0 651243 -392.76274 -392.76274 -1.2338615e-07 -1.4810046e-07 -9.6824636e-08 -1.2523334e-07 -392.76274 0 Loop time of 0.360085 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.756916612 -392.762735005 -392.762735005 Force two-norm initial, final = 0.877148 2.61877e-10 Force max component initial, final = 0.842722 1.78422e-10 Final line search alpha, max atom move = 1 1.78422e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2868 | 0.2868 | 0.2868 | 0.0 | 79.65 Neigh | 0.022615 | 0.022615 | 0.022615 | 0.0 | 6.28 Comm | 0.012756 | 0.012756 | 0.012756 | 0.0 | 3.54 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.13 Other | | 0.03736 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651243 -392.68915 -392.68915 228.45859 -30.06143 36.642896 678.79429 -392.68915 0 651300 -392.69438 -392.69438 11.082623 -16.661551 1.0536512 48.855769 -392.69438 0 651400 -392.69451 -392.69451 0.96434624 -0.044187509 1.0368854 1.9003408 -392.69451 0 651500 -392.69451 -392.69451 0.83748823 -0.16240003 0.88235465 1.7925101 -392.69451 0 651600 -392.69451 -392.69451 0.30161822 -0.053064797 0.7196382 0.23828124 -392.69451 0 651700 -392.69451 -392.69451 -0.0012970572 -0.0016147943 -0.001892514 -0.00038386334 -392.69451 0 651800 -392.69451 -392.69451 -2.3274361e-07 -5.5631836e-07 -5.2592338e-07 3.8401093e-07 -392.69451 0 651900 -392.69451 -392.69451 -4.1719271e-10 -2.1580239e-08 2.2861788e-09 1.8042483e-08 -392.69451 0 651903 -392.69451 -392.69451 -3.6088852e-10 -1.4080828e-10 -2.4537536e-09 1.5118963e-09 -392.69451 0 Loop time of 0.456621 on 1 procs for 660 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 = -392.689153072 -392.694509335 -392.694509335 Force two-norm initial, final = 0.851098 4.96686e-12 Force max component initial, final = 0.817606 2.95657e-12 Final line search alpha, max atom move = 1 2.95657e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36392 | 0.36392 | 0.36392 | 0.0 | 79.70 Neigh | 0.027789 | 0.027789 | 0.027789 | 0.0 | 6.09 Comm | 0.016329 | 0.016329 | 0.016329 | 0.0 | 3.58 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.13 Other | | 0.04786 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651903 -392.67978 -392.67978 29.93408 12.505006 -41.933736 119.23097 -392.67978 0 652000 -392.67996 -392.67996 -0.2811674 -2.1086901 -0.095101378 1.3602893 -392.67996 0 652100 -392.67996 -392.67996 0.19017005 0.25397181 -0.80551914 1.1220575 -392.67996 0 652200 -392.67996 -392.67996 -0.87978903 -0.90974597 -0.39575445 -1.3338667 -392.67996 0 652300 -392.67996 -392.67996 -0.0034247392 -0.20743926 0.053073014 0.14409203 -392.67996 0 652390 -392.67996 -392.67996 0.00074168236 0.0010587746 0.00043448759 0.00073178486 -392.67996 0 Loop time of 0.30962 on 1 procs for 487 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 = -392.679778485 -392.679960434 -392.679960434 Force two-norm initial, final = 0.158386 2.94738e-06 Force max component initial, final = 0.14367 1.27586e-06 Final line search alpha, max atom move = 1 1.27586e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2554 | 0.2554 | 0.2554 | 0.0 | 82.49 Neigh | 0.01053 | 0.01053 | 0.01053 | 0.0 | 3.40 Comm | 0.010536 | 0.010536 | 0.010536 | 0.0 | 3.40 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.14 Other | | 0.03265 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652390 -392.6127 -392.6127 193.18254 -55.119591 16.6054 618.0618 -392.6127 0 652400 -392.61633 -392.61633 -102.0437 -91.038767 -129.78516 -85.307158 -392.61633 0 652500 -392.6171 -392.6171 -4.7285159 -5.5744022 -4.4442041 -4.1669415 -392.6171 0 652600 -392.61711 -392.61711 1.0082826 2.0803851 0.3348045 0.60965817 -392.61711 0 652700 -392.61711 -392.61711 -0.11325006 0.089514218 -0.20805152 -0.22121287 -392.61711 0 652800 -392.61711 -392.61711 -0.08475817 -0.11399293 -0.089194143 -0.05108744 -392.61711 0 652900 -392.61711 -392.61711 3.7514274e-05 0.00033297326 0.0012965757 -0.0015170061 -392.61711 0 653000 -392.61711 -392.61711 2.267451e-07 -9.4952593e-07 -2.503934e-07 1.8801546e-06 -392.61711 0 653100 -392.61711 -392.61711 7.9394022e-10 2.5645727e-09 2.2035887e-09 -2.3863407e-09 -392.61711 0 653171 -392.61711 -392.61711 4.7064344e-10 -2.5760622e-10 6.925716e-10 9.7696493e-10 -392.61711 0 Loop time of 0.520357 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.612701553 -392.617108271 -392.617108271 Force two-norm initial, final = 0.776424 4.25594e-12 Force max component initial, final = 0.744791 1.17713e-12 Final line search alpha, max atom move = 1 1.17713e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42481 | 0.42481 | 0.42481 | 0.0 | 81.64 Neigh | 0.02141 | 0.02141 | 0.02141 | 0.0 | 4.11 Comm | 0.017996 | 0.017996 | 0.017996 | 0.0 | 3.46 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.13 Other | | 0.05532 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653171 -392.55781 -392.55781 151.80796 -85.943547 14.944387 526.42305 -392.55781 0 653200 -392.56077 -392.56077 -1.3202498 -8.7887898 -1.772927 6.6009674 -392.56077 0 653300 -392.561 -392.561 0.73796442 -0.031905154 0.42158902 1.8242094 -392.561 0 653400 -392.56101 -392.56101 0.71591622 1.3300542 0.7508531 0.066841361 -392.56101 0 653500 -392.56101 -392.56101 -0.044080371 0.17691453 -0.23218845 -0.076967192 -392.56101 0 653600 -392.56101 -392.56101 0.069662361 0.053364467 0.074029316 0.081593299 -392.56101 0 653619 -392.56101 -392.56101 2.8481432e-05 -0.00017294458 0.00012285831 0.00013553057 -392.56101 0 Loop time of 0.301731 on 1 procs for 448 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.557814778 -392.56100583 -392.56100583 Force two-norm initial, final = 0.667483 5.32153e-07 Force max component initial, final = 0.63458 2.08568e-07 Final line search alpha, max atom move = 1 2.08568e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23251 | 0.23251 | 0.23251 | 0.0 | 77.06 Neigh | 0.027921 | 0.027921 | 0.027921 | 0.0 | 9.25 Comm | 0.011131 | 0.011131 | 0.011131 | 0.0 | 3.69 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.12 Other | | 0.02971 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653619 -392.50921 -392.50921 121.23339 -86.096195 17.333076 432.46329 -392.50921 0 653700 -392.5114 -392.5114 1.7548924 1.391806 0.91365055 2.9592207 -392.5114 0 653800 -392.51143 -392.51143 -0.079612186 -0.26337751 -0.36123943 0.38578037 -392.51143 0 653900 -392.51143 -392.51143 0.53545067 0.72079885 0.24428038 0.64127278 -392.51143 0 654000 -392.51143 -392.51143 0.015165032 0.025421032 0.034994454 -0.01492039 -392.51143 0 654100 -392.51143 -392.51143 -0.0017745714 -0.0069316872 0.0015215645 8.6408479e-05 -392.51143 0 654200 -392.51143 -392.51143 2.950736e-07 -3.1490835e-05 3.1125376e-06 2.9263519e-05 -392.51143 0 654300 -392.51143 -392.51143 1.0117702e-06 8.2109886e-07 -2.7898273e-06 5.0040391e-06 -392.51143 0 654393 -392.51143 -392.51143 8.680063e-09 7.2501009e-09 1.4438093e-08 4.3519949e-09 -392.51143 0 Loop time of 0.490322 on 1 procs for 774 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.50920918 -392.511428237 -392.511428237 Force two-norm initial, final = 0.552773 4.71215e-11 Force max component initial, final = 0.521457 1.74123e-11 Final line search alpha, max atom move = 1 1.74123e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40814 | 0.40814 | 0.40814 | 0.0 | 83.24 Neigh | 0.012177 | 0.012177 | 0.012177 | 0.0 | 2.48 Comm | 0.016491 | 0.016491 | 0.016491 | 0.0 | 3.36 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.14 Other | | 0.05268 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654393 -392.46822 -392.46822 115.17875 -38.744838 22.576683 361.70441 -392.46822 0 654400 -392.46934 -392.46934 33.478809 27.105372 50.175783 23.155273 -392.46934 0 654500 -392.4698 -392.4698 2.5762758 3.9292975 2.9700667 0.82946311 -392.4698 0 654600 -392.46981 -392.46981 -1.2181094 -0.57785898 -2.4287434 -0.64772574 -392.46981 0 654700 -392.46981 -392.46981 0.0070512973 0.008799182 0.023274534 -0.010919824 -392.46981 0 654800 -392.46981 -392.46981 4.5887942e-05 -0.0005364095 -2.8281782e-05 0.0007023551 -392.46981 0 654900 -392.46981 -392.46981 4.2793198e-07 8.6256675e-07 1.8054416e-07 2.4068503e-07 -392.46981 0 655000 -392.46981 -392.46981 -2.4428043e-09 -1.610543e-09 -2.799274e-09 -2.9185959e-09 -392.46981 0 Loop time of 0.400755 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.468215547 -392.469806154 -392.469806154 Force two-norm initial, final = 0.457345 6.58318e-12 Force max component initial, final = 0.436235 3.51986e-12 Final line search alpha, max atom move = 1 3.51986e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32328 | 0.32328 | 0.32328 | 0.0 | 80.67 Neigh | 0.021053 | 0.021053 | 0.021053 | 0.0 | 5.25 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 3.47 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.03 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.14 Other | | 0.04183 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655000 -392.43671 -392.43671 104.47393 1.3544986 23.85149 288.2158 -392.43671 0 655100 -392.43774 -392.43774 -0.12516758 -0.72035545 0.45158726 -0.10673455 -392.43774 0 655200 -392.43775 -392.43775 -0.1499563 -0.10730281 0.16790208 -0.51046816 -392.43775 0 655300 -392.43775 -392.43775 -0.26853793 0.34506265 -0.36814094 -0.78253549 -392.43775 0 655400 -392.43775 -392.43775 -0.10845829 -0.21354832 -0.114632 0.0028054518 -392.43775 0 655500 -392.43775 -392.43775 -0.0045963477 -0.029860029 0.0073959141 0.0086750717 -392.43775 0 655600 -392.43775 -392.43775 -0.0023260222 -0.0032204353 -0.00064627102 -0.0031113603 -392.43775 0 655693 -392.43775 -392.43775 9.272341e-06 -2.0020385e-05 1.4421518e-05 3.3415891e-05 -392.43775 0 Loop time of 0.470335 on 1 procs for 693 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 = -392.436714432 -392.437745345 -392.437745345 Force two-norm initial, final = 0.363011 8.0053e-08 Force max component initial, final = 0.347679 4.03102e-08 Final line search alpha, max atom move = 1 4.03102e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38179 | 0.38179 | 0.38179 | 0.0 | 81.17 Neigh | 0.021743 | 0.021743 | 0.021743 | 0.0 | 4.62 Comm | 0.016422 | 0.016422 | 0.016422 | 0.0 | 3.49 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.14 Other | | 0.04962 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655693 -392.41543 -392.41543 79.400351 15.175428 18.260239 204.76539 -392.41543 0 655700 -392.41579 -392.41579 -7.63237 -1.162504 -0.90231579 -20.83229 -392.41579 0 655800 -392.41595 -392.41595 3.9130004 9.9398901 0.62617391 1.1729371 -392.41595 0 655900 -392.41596 -392.41596 0.28404271 0.27558263 -0.16445861 0.7410041 -392.41596 0 656000 -392.41596 -392.41596 0.37955927 0.18838323 0.93697472 0.013319879 -392.41596 0 656100 -392.41596 -392.41596 -0.28747379 -0.16466372 -0.18758847 -0.51016919 -392.41596 0 656200 -392.41596 -392.41596 -0.039154981 -0.056438804 -0.0149965 -0.046029638 -392.41596 0 656300 -392.41596 -392.41596 -0.0084150207 -0.0044725481 -0.039896722 0.019124208 -392.41596 0 656400 -392.41596 -392.41596 -7.799966e-05 0.0014137493 -0.0018256295 0.0001778812 -392.41596 0 656500 -392.41596 -392.41596 -1.7081666e-05 -0.00039009862 0.00024843722 9.0416402e-05 -392.41596 0 656600 -392.41596 -392.41596 -5.0905129e-07 -5.3131934e-07 -6.5279215e-07 -3.430424e-07 -392.41596 0 656700 -392.41596 -392.41596 7.6248041e-09 5.6565708e-08 -1.4045287e-08 -1.9646008e-08 -392.41596 0 656800 -392.41596 -392.41596 1.8368236e-08 -7.2967584e-09 4.7362245e-08 1.503922e-08 -392.41596 0 656814 -392.41596 -392.41596 -1.8075342e-08 -3.1889507e-08 -1.3017788e-08 -9.3187319e-09 -392.41596 0 Loop time of 0.706441 on 1 procs for 1121 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.415428186 -392.415956905 -392.415956905 Force two-norm initial, final = 0.258548 4.3383e-11 Force max component initial, final = 0.247061 3.84822e-11 Final line search alpha, max atom move = 1 3.84822e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59491 | 0.59491 | 0.59491 | 0.0 | 84.21 Neigh | 0.011398 | 0.011398 | 0.011398 | 0.0 | 1.61 Comm | 0.02341 | 0.02341 | 0.02341 | 0.0 | 3.31 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.13 Other | | 0.07558 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13128 ave 13128 max 13128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13128 Ave neighs/atom = 113.172 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656814 -392.40409 -392.40409 43.384581 6.1066357 9.7882202 114.25889 -392.40409 0 656900 -392.40426 -392.40426 5.0621826 3.4375718 2.5019997 9.2469765 -392.40426 0 657000 -392.40426 -392.40426 -0.13982578 -0.12045125 -0.18757397 -0.11145213 -392.40426 0 657100 -392.40426 -392.40426 -0.051509049 -0.091544885 -0.015591101 -0.047391162 -392.40426 0 657200 -392.40426 -392.40426 -0.020914599 -0.012986214 -0.025697794 -0.024059789 -392.40426 0 657300 -392.40426 -392.40426 -5.0286315e-05 -0.00063440634 3.4813489e-05 0.0004487339 -392.40426 0 657400 -392.40426 -392.40426 -3.0237018e-06 -9.240111e-06 1.671071e-05 -1.6541704e-05 -392.40426 0 657500 -392.40426 -392.40426 -9.1478274e-06 -1.2734743e-05 -3.9139482e-06 -1.079479e-05 -392.40426 0 657505 -392.40426 -392.40426 5.2514107e-07 -2.6298895e-06 3.0739279e-06 1.1313848e-06 -392.40426 0 Loop time of 0.428427 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.404090144 -392.40425766 -392.40425766 Force two-norm initial, final = 0.143971 5.20397e-09 Force max component initial, final = 0.137881 3.70973e-09 Final line search alpha, max atom move = 1 3.70973e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36131 | 0.36131 | 0.36131 | 0.0 | 84.33 Neigh | 0.0071342 | 0.0071342 | 0.0071342 | 0.0 | 1.67 Comm | 0.01404 | 0.01404 | 0.01404 | 0.0 | 3.28 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.15 Other | | 0.04517 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13111 ave 13111 max 13111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13111 Ave neighs/atom = 113.026 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657505 -392.40206 -392.40206 8.4162009 0.70281455 -0.40141963 24.947208 -392.40206 0 657600 -392.40207 -392.40207 -0.35932979 -0.49516838 -0.41314922 -0.16967176 -392.40207 0 657700 -392.40207 -392.40207 0.0045681808 0.21166322 -0.020634038 -0.17732464 -392.40207 0 657800 -392.40207 -392.40207 0.055352138 0.056501918 0.063747339 0.045807156 -392.40207 0 657900 -392.40207 -392.40207 0.0035696373 0.0024281188 0.0046765269 0.0036042663 -392.40207 0 657914 -392.40207 -392.40207 7.7560829e-05 0.00012096958 4.3980068e-05 6.7732841e-05 -392.40207 0 Loop time of 0.276877 on 1 procs for 409 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.402060506 -392.402072826 -392.402072826 Force two-norm initial, final = 0.0318957 1.86712e-06 Force max component initial, final = 0.0301074 3.59237e-07 Final line search alpha, max atom move = 1 3.59237e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23396 | 0.23396 | 0.23396 | 0.0 | 84.50 Neigh | 0.0025985 | 0.0025985 | 0.0025985 | 0.0 | 0.94 Comm | 0.0089831 | 0.0089831 | 0.0089831 | 0.0 | 3.24 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.15 Other | | 0.03084 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13091 ave 13091 max 13091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13091 Ave neighs/atom = 112.853 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657914 -392.40923 -392.40923 -22.715699 4.8247305 -11.063955 -61.907873 -392.40923 0 658000 -392.40929 -392.40929 -0.071878056 1.0425824 1.0817015 -2.3399181 -392.40929 0 658100 -392.40929 -392.40929 -0.03317085 0.026124352 0.24045529 -0.36609219 -392.40929 0 658200 -392.40929 -392.40929 -0.31429491 -0.25403528 -0.1698376 -0.51901184 -392.40929 0 658300 -392.40929 -392.40929 -0.016226783 0.15918923 -0.12459602 -0.083273558 -392.40929 0 658400 -392.40929 -392.40929 -0.0011933952 -0.0018231744 -0.0012264751 -0.00053053622 -392.40929 0 658413 -392.40929 -392.40929 0.004695545 0.0028192962 0.0039597624 0.0073075763 -392.40929 0 Loop time of 0.331543 on 1 procs for 499 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.409228277 -392.409291194 -392.409291194 Force two-norm initial, final = 0.0798528 1.06573e-05 Force max component initial, final = 0.0747143 8.81923e-06 Final line search alpha, max atom move = 1 8.81923e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27959 | 0.27959 | 0.27959 | 0.0 | 84.33 Neigh | 0.0047061 | 0.0047061 | 0.0047061 | 0.0 | 1.42 Comm | 0.010776 | 0.010776 | 0.010776 | 0.0 | 3.25 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.14 Other | | 0.03593 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13084 ave 13084 max 13084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13084 Ave neighs/atom = 112.793 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658413 -392.42611 -392.42611 -61.263942 -8.553803 -20.669635 -154.56839 -392.42611 0 658500 -392.42644 -392.42644 2.3158063 10.256672 -4.9598343 1.6505815 -392.42644 0 658600 -392.42644 -392.42644 -0.21710232 5.1124133e-05 -0.05063583 -0.60072227 -392.42644 0 658700 -392.42644 -392.42644 -0.56283379 -0.44599966 -0.80714019 -0.43536153 -392.42644 0 658800 -392.42644 -392.42644 -0.039468145 0.038953748 -0.056540074 -0.10081811 -392.42644 0 658900 -392.42644 -392.42644 0.0012855305 0.0012086008 0.0020176626 0.00063032801 -392.42644 0 658911 -392.42644 -392.42644 -0.0078896065 -0.0082664727 -0.010581157 -0.0048211895 -392.42644 0 Loop time of 0.344101 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.426108629 -392.426440238 -392.426440238 Force two-norm initial, final = 0.196147 1.7261e-05 Force max component initial, final = 0.186534 1.2768e-05 Final line search alpha, max atom move = 1 1.2768e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27958 | 0.27958 | 0.27958 | 0.0 | 81.25 Neigh | 0.016177 | 0.016177 | 0.016177 | 0.0 | 4.70 Comm | 0.011746 | 0.011746 | 0.011746 | 0.0 | 3.41 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.13 Other | | 0.03606 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13089 ave 13089 max 13089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13089 Ave neighs/atom = 112.836 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658911 -392.4533 -392.4533 -93.265595 -8.440457 -28.17676 -243.17957 -392.4533 0 659000 -392.45408 -392.45408 1.1933954 1.3737504 1.2590899 0.94734581 -392.45408 0 659100 -392.45408 -392.45408 1.3244462 2.4896472 1.6666308 -0.18293926 -392.45408 0 659200 -392.45408 -392.45408 -1.1585702 -2.3168582 -0.18311573 -0.97573677 -392.45408 0 659300 -392.45409 -392.45409 -0.022316983 -0.081060119 -0.044551556 0.058660727 -392.45409 0 659400 -392.45409 -392.45409 -0.0036612085 -0.0082351338 -0.0054504574 0.0027019657 -392.45409 0 659498 -392.45409 -392.45409 -3.1672324e-05 -2.0852147e-05 -1.7688931e-06 -7.2395931e-05 -392.45409 0 Loop time of 0.375741 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.453297805 -392.454085388 -392.454085388 Force two-norm initial, final = 0.307094 9.44804e-08 Force max component initial, final = 0.293434 8.73564e-08 Final line search alpha, max atom move = 1 8.73564e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31042 | 0.31042 | 0.31042 | 0.0 | 82.62 Neigh | 0.013087 | 0.013087 | 0.013087 | 0.0 | 3.48 Comm | 0.012656 | 0.012656 | 0.012656 | 0.0 | 3.37 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.13 Other | | 0.039 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13106 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13106 Ave neighs/atom = 112.983 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659498 -392.49073 -392.49073 -111.05859 17.32425 -29.523924 -320.97609 -392.49073 0 659500 -392.4908 -392.4908 -31.374879 -50.778098 -51.503321 8.1567818 -392.4908 0 659600 -392.49205 -392.49205 -6.9950761 -12.775554 -6.0284722 -2.1812021 -392.49205 0 659700 -392.49207 -392.49207 -1.0116782 -0.25131533 -2.69698 -0.086739176 -392.49207 0 659800 -392.49207 -392.49207 -0.072115608 -0.1418397 0.044253981 -0.1187611 -392.49207 0 659900 -392.49207 -392.49207 0.0043982516 -0.003322707 0.010776939 0.005740523 -392.49207 0 659955 -392.49207 -392.49207 -0.00033833257 0.014136941 -0.015282462 0.00013052327 -392.49207 0 Loop time of 0.337139 on 1 procs for 457 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.490728564 -392.49206648 -392.49206648 Force two-norm initial, final = 0.404288 2.533e-05 Force max component initial, final = 0.387237 1.84338e-05 Final line search alpha, max atom move = 1 1.84338e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26311 | 0.26311 | 0.26311 | 0.0 | 78.04 Neigh | 0.027209 | 0.027209 | 0.027209 | 0.0 | 8.07 Comm | 0.01218 | 0.01218 | 0.01218 | 0.0 | 3.61 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.14 Other | | 0.0341 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659955 -392.53733 -392.53733 -116.05327 63.509994 -25.22987 -386.43993 -392.53733 0 660000 -392.53913 -392.53913 -26.286731 -55.308479 13.645497 -37.197212 -392.53913 0 660100 -392.53923 -392.53923 0.14382125 -6.4603457 -3.6577947 10.549604 -392.53923 0 660200 -392.53923 -392.53923 0.31096113 -0.32938509 2.9810343 -1.7187658 -392.53923 0 660300 -392.53923 -392.53923 -0.064122295 -0.10884313 -0.14185607 0.058332314 -392.53923 0 660400 -392.53923 -392.53923 0.02869201 -0.044946899 0.012895649 0.11812728 -392.53923 0 660500 -392.53923 -392.53923 -0.0031149432 -0.010833974 -0.013194472 0.014683617 -392.53923 0 660600 -392.53923 -392.53923 -0.001815917 -0.0022601705 -0.0002548905 -0.0029326899 -392.53923 0 660657 -392.53923 -392.53923 0.00051733183 0.00025888179 0.00090590582 0.00038720788 -392.53923 0 Loop time of 0.48089 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.537325593 -392.539233003 -392.539233003 Force two-norm initial, final = 0.490773 1.32338e-06 Force max component initial, final = 0.466113 1.09248e-06 Final line search alpha, max atom move = 1 1.09248e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39077 | 0.39077 | 0.39077 | 0.0 | 81.26 Neigh | 0.022746 | 0.022746 | 0.022746 | 0.0 | 4.73 Comm | 0.016349 | 0.016349 | 0.016349 | 0.0 | 3.40 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.13 Other | | 0.05026 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660657 -392.59125 -392.59125 -123.95236 96.2594 -19.896261 -448.22023 -392.59125 0 660700 -392.59369 -392.59369 7.1636944 24.048773 -17.680601 15.122911 -392.59369 0 660800 -392.5938 -392.5938 -0.074730102 -0.094230188 -0.45753397 0.32757385 -392.5938 0 660900 -392.5938 -392.5938 0.92606912 0.66784191 1.1119577 0.99840781 -392.5938 0 661000 -392.5938 -392.5938 0.11563507 0.10117518 0.42498072 -0.1792507 -392.5938 0 661100 -392.5938 -392.5938 0.0046945654 0.17124916 -0.21963476 0.062469288 -392.5938 0 661200 -392.5938 -392.5938 0.0059444592 0.0095846364 -0.0016097392 0.0098584805 -392.5938 0 661212 -392.5938 -392.5938 0.00024599556 -0.0095931018 0.0064878577 0.0038432309 -392.5938 0 Loop time of 0.379238 on 1 procs for 555 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.591245688 -392.593801471 -392.593801471 Force two-norm initial, final = 0.573159 1.47459e-05 Force max component initial, final = 0.540508 1.15636e-05 Final line search alpha, max atom move = 1 1.15636e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30721 | 0.30721 | 0.30721 | 0.0 | 81.01 Neigh | 0.019703 | 0.019703 | 0.019703 | 0.0 | 5.20 Comm | 0.012885 | 0.012885 | 0.012885 | 0.0 | 3.40 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.12 Other | | 0.03887 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661212 -392.65158 -392.65158 -160.1529 66.600014 -18.31807 -528.74064 -392.65158 0 661300 -392.65508 -392.65508 -9.8498639 -18.406768 7.4615167 -18.60434 -392.65508 0 661400 -392.65513 -392.65513 0.2252748 -0.12369777 1.1037084 -0.30418622 -392.65513 0 661500 -392.65513 -392.65513 -0.19240031 -0.21178078 -0.18111042 -0.18430974 -392.65513 0 661600 -392.65513 -392.65513 -0.033607571 -0.031568989 -0.042576273 -0.026677452 -392.65513 0 661700 -392.65513 -392.65513 0.0001232522 -2.2669812e-05 0.00031255669 7.9869734e-05 -392.65513 0 661800 -392.65513 -392.65513 -4.2915697e-09 4.7771651e-07 -8.044317e-08 -4.1014805e-07 -392.65513 0 661850 -392.65513 -392.65513 1.0022735e-09 3.5067092e-09 8.3702086e-10 -1.3369096e-09 -392.65513 0 Loop time of 0.434848 on 1 procs for 638 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.651576653 -392.655128345 -392.655128345 Force two-norm initial, final = 0.665959 6.01028e-12 Force max component initial, final = 0.637453 4.22576e-12 Final line search alpha, max atom move = 1 4.22576e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34481 | 0.34481 | 0.34481 | 0.0 | 79.29 Neigh | 0.03086 | 0.03086 | 0.03086 | 0.0 | 7.10 Comm | 0.015113 | 0.015113 | 0.015113 | 0.0 | 3.48 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.14 Other | | 0.04337 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661850 -392.71891 -392.71891 -198.84353 37.021723 -22.189956 -611.36236 -392.71891 0 661900 -392.72343 -392.72343 -25.025387 -29.564122 -0.61848548 -44.893553 -392.72343 0 662000 -392.72362 -392.72362 -2.6626495 -1.8545262 -4.2589322 -1.8744901 -392.72362 0 662100 -392.72362 -392.72362 -1.2606182 -1.1051886 -0.40643448 -2.2702315 -392.72362 0 662200 -392.72363 -392.72363 -0.53548526 -0.12048802 -0.78961792 -0.69634986 -392.72363 0 662300 -392.72363 -392.72363 -0.56228053 -0.56705573 -0.92232866 -0.19745721 -392.72363 0 662400 -392.72363 -392.72363 -0.036341177 -0.034127959 0.0032958151 -0.078191388 -392.72363 0 662500 -392.72363 -392.72363 -0.0068772615 -0.0050970535 -0.0035358148 -0.011998916 -392.72363 0 662600 -392.72363 -392.72363 -0.00015961034 -0.0026655261 0.002899779 -0.00071308394 -392.72363 0 662700 -392.72363 -392.72363 -3.9821578e-05 -4.8155327e-05 -3.4874217e-05 -3.6435191e-05 -392.72363 0 662800 -392.72363 -392.72363 -8.7953307e-09 -2.272349e-08 -1.8793744e-09 -1.7831279e-09 -392.72363 0 662845 -392.72363 -392.72363 4.6860733e-08 3.8654758e-08 3.7145211e-08 6.4782229e-08 -392.72363 0 Loop time of 0.667634 on 1 procs for 995 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 = -392.718907299 -392.723627696 -392.723627696 Force two-norm initial, final = 0.764293 1.02168e-10 Force max component initial, final = 0.736838 7.80887e-11 Final line search alpha, max atom move = 1 7.80887e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54321 | 0.54321 | 0.54321 | 0.0 | 81.36 Neigh | 0.032076 | 0.032076 | 0.032076 | 0.0 | 4.80 Comm | 0.022642 | 0.022642 | 0.022642 | 0.0 | 3.39 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.13 Other | | 0.06865 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13156 Ave neighs/atom = 113.414 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662845 -392.79331 -392.79331 -233.16763 8.7493384 -31.014658 -677.23758 -392.79331 0 662900 -392.79891 -392.79891 3.16765 12.807582 -7.566759 4.2621273 -392.79891 0 663000 -392.79907 -392.79907 -2.0250083 -1.1033969 -3.304149 -1.667479 -392.79907 0 663100 -392.79907 -392.79907 1.3387201 1.8900689 1.3841732 0.74191837 -392.79907 0 663200 -392.79907 -392.79907 -0.61917992 -0.70579453 -0.48988956 -0.66185566 -392.79907 0 663300 -392.79907 -392.79907 0.0056192181 0.015745091 0.019461251 -0.018348688 -392.79907 0 663394 -392.79907 -392.79907 0.00019604411 0.0012446001 0.00061610386 -0.0012725716 -392.79907 0 Loop time of 0.353769 on 1 procs for 549 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.793313834 -392.79906886 -392.79906886 Force two-norm initial, final = 0.844558 2.55419e-06 Force max component initial, final = 0.815928 1.53341e-06 Final line search alpha, max atom move = 1 1.53341e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28678 | 0.28678 | 0.28678 | 0.0 | 81.07 Neigh | 0.01834 | 0.01834 | 0.01834 | 0.0 | 5.18 Comm | 0.01209 | 0.01209 | 0.01209 | 0.0 | 3.42 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.14 Other | | 0.03598 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13160 Ave neighs/atom = 113.448 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663394 -392.87317 -392.87317 -241.59609 -7.1171018 -21.685977 -695.98519 -392.87317 0 663400 -392.87735 -392.87735 23.938028 -77.293035 93.963208 55.14391 -392.87735 0 663500 -392.87913 -392.87913 2.0796966 7.6264546 -0.15654406 -1.2308209 -392.87913 0 663600 -392.87916 -392.87916 -1.1958089 -1.5405575 -1.1872039 -0.85966519 -392.87916 0 663700 -392.87916 -392.87916 -2.0467352 -2.2231282 -3.221399 -0.69567838 -392.87916 0 663800 -392.87917 -392.87917 0.045444558 0.12197401 -0.37747704 0.39183671 -392.87917 0 663900 -392.87917 -392.87917 -0.01022777 -0.054221377 -0.010637782 0.03417585 -392.87917 0 664000 -392.87917 -392.87917 -0.0018291343 0.018507043 -0.0043812875 -0.019613158 -392.87917 0 664100 -392.87917 -392.87917 -0.007510609 -0.0075286285 -0.0074505346 -0.007552664 -392.87917 0 664200 -392.87917 -392.87917 1.836307e-08 -3.3632858e-08 5.8759806e-08 2.9962263e-08 -392.87917 0 664235 -392.87917 -392.87917 3.539268e-08 7.0341414e-08 5.7792338e-08 -2.1955711e-08 -392.87917 0 Loop time of 0.587431 on 1 procs for 841 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 = -392.873167439 -392.879167397 -392.879167397 Force two-norm initial, final = 0.86741 1.25234e-10 Force max component initial, final = 0.83816 8.466e-11 Final line search alpha, max atom move = 1 8.466e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46138 | 0.46138 | 0.46138 | 0.0 | 78.54 Neigh | 0.045329 | 0.045329 | 0.045329 | 0.0 | 7.72 Comm | 0.020639 | 0.020639 | 0.020639 | 0.0 | 3.51 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.12 Other | | 0.05919 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664235 -392.95351 -392.95351 -225.19776 -20.087915 1.3267923 -656.83217 -392.95351 0 664300 -392.95877 -392.95877 -19.631099 -2.3559772 -27.960425 -28.576895 -392.95877 0 664400 -392.95886 -392.95886 -0.81700679 -0.84603797 -1.8756117 0.27062927 -392.95886 0 664500 -392.95886 -392.95886 -1.207924 -1.0142132 -0.34402775 -2.2655311 -392.95886 0 664600 -392.95886 -392.95886 0.0012630629 0.0042507636 -0.0033610077 0.0028994327 -392.95886 0 664700 -392.95886 -392.95886 -0.0013864847 0.0024671821 -0.00062616202 -0.0060004742 -392.95886 0 664800 -392.95886 -392.95886 -6.7731744e-05 -7.1736999e-05 -5.1024265e-06 -0.00012635581 -392.95886 0 664900 -392.95886 -392.95886 -9.5558518e-07 -5.6501901e-07 -1.0706562e-06 -1.2310804e-06 -392.95886 0 664970 -392.95886 -392.95886 2.0012467e-09 3.7401497e-09 -4.6018755e-10 2.723778e-09 -392.95886 0 Loop time of 0.480005 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.953508675 -392.95885909 -392.95885909 Force two-norm initial, final = 0.819429 1.17831e-11 Force max component initial, final = 0.790685 4.49995e-12 Final line search alpha, max atom move = 1 4.49995e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38425 | 0.38425 | 0.38425 | 0.0 | 80.05 Neigh | 0.030968 | 0.030968 | 0.030968 | 0.0 | 6.45 Comm | 0.016542 | 0.016542 | 0.016542 | 0.0 | 3.45 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.13 Other | | 0.04751 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664970 -393.0273 -393.0273 -187.55774 -37.208228 33.502994 -558.968 -393.0273 0 665000 -393.03099 -393.03099 -18.578364 66.300618 -63.373128 -58.662583 -393.03099 0 665100 -393.03123 -393.03123 -10.673286 -9.5036932 -0.92945148 -21.586713 -393.03123 0 665200 -393.03126 -393.03126 -1.0799572 -0.45870034 -1.7046932 -1.076478 -393.03126 0 665300 -393.03126 -393.03126 -0.32066072 -0.73290846 -0.5437588 0.3146851 -393.03126 0 665400 -393.03126 -393.03126 0.33069622 0.42851753 0.36560702 0.19796411 -393.03126 0 665500 -393.03126 -393.03126 -0.0033466659 -0.0048860955 0.0013978984 -0.0065518006 -393.03126 0 665558 -393.03126 -393.03126 -5.0383631e-05 -0.001091297 0.001423417 -0.00048327091 -393.03126 0 Loop time of 0.452165 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027296598 -393.031258668 -393.031258668 Force two-norm initial, final = 0.70123 2.2752e-06 Force max component initial, final = 0.672641 1.71232e-06 Final line search alpha, max atom move = 1 1.71232e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34075 | 0.34075 | 0.34075 | 0.0 | 75.36 Neigh | 0.050018 | 0.050018 | 0.050018 | 0.0 | 11.06 Comm | 0.016653 | 0.016653 | 0.016653 | 0.0 | 3.68 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.12 Other | | 0.04408 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13213 ave 13213 max 13213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13213 Ave neighs/atom = 113.905 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665558 -393.08687 -393.08687 -135.4805 -63.817021 72.979479 -415.60397 -393.08687 0 665600 -393.08907 -393.08907 -1.6957139 -32.82209 -7.9249546 35.659903 -393.08907 0 665700 -393.08917 -393.08917 -1.8004926 -2.4382614 1.1148366 -4.0780529 -393.08917 0 665800 -393.08918 -393.08918 0.18639399 -0.16958159 0.30644759 0.42231597 -393.08918 0 665900 -393.08918 -393.08918 0.20896664 0.0049416996 0.32649145 0.29546676 -393.08918 0 666000 -393.08918 -393.08918 -0.0010678969 0.006840701 -0.0022812697 -0.007763122 -393.08918 0 666100 -393.08918 -393.08918 1.8539064e-06 -3.8606558e-05 5.507515e-05 -1.0906872e-05 -393.08918 0 666188 -393.08918 -393.08918 3.8305289e-07 -3.8464483e-07 -2.4601533e-07 1.7798188e-06 -393.08918 0 Loop time of 0.442823 on 1 procs for 630 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 = -393.086869588 -393.089178047 -393.089178047 Force two-norm initial, final = 0.534266 2.22275e-09 Force max component initial, final = 0.499988 2.14155e-09 Final line search alpha, max atom move = 1 2.14155e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35549 | 0.35549 | 0.35549 | 0.0 | 80.28 Neigh | 0.025206 | 0.025206 | 0.025206 | 0.0 | 5.69 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 3.45 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.14 Other | | 0.04614 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666188 -393.12677 -393.12677 -89.855066 -114.5026 105.63529 -260.69789 -393.12677 0 666200 -393.12762 -393.12762 -37.081823 -39.318518 6.3962221 -78.323173 -393.12762 0 666300 -393.12777 -393.12777 -0.16080827 -0.17339515 0.051267375 -0.36029704 -393.12777 0 666400 -393.12777 -393.12777 -1.178337 -1.3558991 -1.6723381 -0.50677368 -393.12777 0 666454 -393.12777 -393.12777 -0.015093938 -0.02592576 -0.052287572 0.032931517 -393.12777 0 Loop time of 0.179479 on 1 procs for 266 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.126770214 -393.127766875 -393.127766875 Force two-norm initial, final = 0.378347 8.16257e-05 Force max component initial, final = 0.313574 6.2874e-05 Final line search alpha, max atom move = 1 6.2874e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14255 | 0.14255 | 0.14255 | 0.0 | 79.43 Neigh | 0.01263 | 0.01263 | 0.01263 | 0.0 | 7.04 Comm | 0.0063326 | 0.0063326 | 0.0063326 | 0.0 | 3.53 Output | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.03 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.14 Other | | 0.01767 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666454 -393.14522 -393.14522 -37.06683 -146.52724 144.37957 -109.05282 -393.14522 0 666500 -393.14544 -393.14544 0.095604162 0.7999262 0.066046963 -0.57916068 -393.14544 0 666600 -393.14545 -393.14545 -0.2949398 -0.51658687 0.11561553 -0.48384806 -393.14545 0 666700 -393.14545 -393.14545 -0.53359653 -0.84051574 -0.91448332 0.15420946 -393.14545 0 666800 -393.14545 -393.14545 -0.10154239 -0.17135132 0.054053467 -0.18732932 -393.14545 0 666900 -393.14545 -393.14545 0.0072812739 0.025054791 0.038438633 -0.041649602 -393.14545 0 667000 -393.14545 -393.14545 -0.0063897608 -0.01532937 -0.0019137235 -0.0019261886 -393.14545 0 667100 -393.14545 -393.14545 0.00051296691 0.0027359748 -0.010083332 0.0088862579 -393.14545 0 667159 -393.14545 -393.14545 3.2380536e-05 -0.00035781364 0.00019447045 0.0002604848 -393.14545 0 Loop time of 0.467283 on 1 procs for 705 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 = -393.14522241 -393.145449929 -393.145449929 Force two-norm initial, final = 0.28348 7.86446e-06 Force max component initial, final = 0.176226 2.07678e-06 Final line search alpha, max atom move = 1 2.07678e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39183 | 0.39183 | 0.39183 | 0.0 | 83.85 Neigh | 0.0096159 | 0.0096159 | 0.0096159 | 0.0 | 2.06 Comm | 0.015363 | 0.015363 | 0.015363 | 0.0 | 3.29 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.04 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.13 Other | | 0.04969 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667159 -393.14324 -393.14324 11.655335 -169.89531 177.73293 27.128392 -393.14324 0 667200 -393.14332 -393.14332 -5.0606207 -3.989753 3.1631193 -14.355228 -393.14332 0 667300 -393.14332 -393.14332 0.23418451 -0.11901285 0.37426301 0.44730337 -393.14332 0 667400 -393.14332 -393.14332 -0.067005244 -0.092398087 -0.040202578 -0.068415068 -393.14332 0 667500 -393.14332 -393.14332 0.0044698171 -0.0079765084 -0.017633896 0.039019856 -393.14332 0 667558 -393.14332 -393.14332 0.0048166428 0.0086189315 -0.0025732671 0.0084042641 -393.14332 0 Loop time of 0.234655 on 1 procs for 399 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 = -393.143241011 -393.143323814 -393.143323814 Force two-norm initial, final = 0.297992 1.95735e-05 Force max component initial, final = 0.213747 1.03683e-05 Final line search alpha, max atom move = 1 1.03683e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20038 | 0.20038 | 0.20038 | 0.0 | 85.39 Neigh | 0.0024569 | 0.0024569 | 0.0024569 | 0.0 | 1.05 Comm | 0.0074604 | 0.0074604 | 0.0074604 | 0.0 | 3.18 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.14 Other | | 0.02396 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13186 Ave neighs/atom = 113.672 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667558 -393.1241 -393.1241 41.977536 -202.32845 190.78125 137.4798 -393.1241 0 667600 -393.12443 -393.12443 -0.52090108 -0.98737343 -0.48005753 -0.095272297 -393.12443 0 667700 -393.12444 -393.12444 -0.080320997 -0.11397643 0.11132281 -0.23830937 -393.12444 0 667800 -393.12444 -393.12444 -0.19485638 0.17470726 0.16199028 -0.92126669 -393.12444 0 667900 -393.12444 -393.12444 -0.085778252 -0.024665303 -0.13935926 -0.093310196 -393.12444 0 668000 -393.12444 -393.12444 -0.0079961642 -0.0098890908 -0.0071514127 -0.006947989 -393.12444 0 668100 -393.12444 -393.12444 7.3644047e-06 3.2101221e-05 -8.5906392e-05 7.5898384e-05 -393.12444 0 668200 -393.12444 -393.12444 2.0196927e-06 9.5099277e-07 4.1884706e-06 9.1961459e-07 -393.12444 0 668300 -393.12444 -393.12444 -2.2566522e-07 -2.1254545e-07 -1.6227837e-07 -3.0217183e-07 -393.12444 0 668310 -393.12444 -393.12444 -7.3873939e-09 -4.5364041e-08 4.2907593e-08 -1.9705733e-08 -393.12444 0 Loop time of 0.467335 on 1 procs for 752 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 = -393.124096748 -393.124438172 -393.124438172 Force two-norm initial, final = 0.376888 8.38928e-11 Force max component initial, final = 0.24333 5.45775e-11 Final line search alpha, max atom move = 1 5.45775e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39417 | 0.39417 | 0.39417 | 0.0 | 84.34 Neigh | 0.0074925 | 0.0074925 | 0.0074925 | 0.0 | 1.60 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 3.22 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.08 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.13 Other | | 0.04963 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13173 ave 13173 max 13173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13173 Ave neighs/atom = 113.56 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668310 -393.09299 -393.09299 61.317139 -212.69101 183.03533 213.6071 -393.09299 0 668400 -393.09366 -393.09366 2.2371999 9.1270216 2.4699199 -4.8853417 -393.09366 0 668500 -393.09366 -393.09366 -0.25031409 -0.64723984 -0.14488317 0.041180751 -393.09366 0 668600 -393.09366 -393.09366 -0.011391647 -0.011294347 -0.015360736 -0.0075198568 -393.09366 0 668700 -393.09366 -393.09366 1.5299308e-05 -5.566903e-05 -4.9506671e-05 0.00015107363 -393.09366 0 668724 -393.09366 -393.09366 -3.4129231e-05 -0.00023317976 0.00024502149 -0.00011422942 -393.09366 0 Loop time of 0.297199 on 1 procs for 414 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.092991006 -393.093664488 -393.093664488 Force two-norm initial, final = 0.431561 4.30349e-07 Force max component initial, final = 0.256907 2.94644e-07 Final line search alpha, max atom move = 1 2.94644e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24131 | 0.24131 | 0.24131 | 0.0 | 81.20 Neigh | 0.013764 | 0.013764 | 0.013764 | 0.0 | 4.63 Comm | 0.010139 | 0.010139 | 0.010139 | 0.0 | 3.41 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.14 Other | | 0.0315 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668724 -393.05585 -393.05585 74.742804 -194.15608 165.24063 253.14386 -393.05585 0 668800 -393.05673 -393.05673 -2.3759687 2.1180978 -11.520686 2.2746816 -393.05673 0 668900 -393.05674 -393.05674 -0.53364897 -1.9963272 -0.31808705 0.71346731 -393.05674 0 669000 -393.05674 -393.05674 0.52089557 1.2745108 -0.33977878 0.62795472 -393.05674 0 669100 -393.05674 -393.05674 0.21644555 0.45068002 0.35001644 -0.1513598 -393.05674 0 669200 -393.05674 -393.05674 -0.0032371523 -0.011868552 0.0084910611 -0.0063339655 -393.05674 0 669300 -393.05674 -393.05674 -3.6861351e-05 -4.025801e-05 9.2821221e-06 -7.9608164e-05 -393.05674 0 669400 -393.05674 -393.05674 -4.5777677e-05 -3.444524e-05 -5.6937468e-05 -4.5950323e-05 -393.05674 0 669421 -393.05674 -393.05674 4.5586318e-07 -8.4216455e-07 1.3865547e-06 8.2319935e-07 -393.05674 0 Loop time of 0.486478 on 1 procs for 697 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.055852317 -393.056735971 -393.056735971 Force two-norm initial, final = 0.442058 4.66623e-09 Force max component initial, final = 0.304481 1.66761e-09 Final line search alpha, max atom move = 1 1.66761e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40416 | 0.40416 | 0.40416 | 0.0 | 83.08 Neigh | 0.012479 | 0.012479 | 0.012479 | 0.0 | 2.57 Comm | 0.016214 | 0.016214 | 0.016214 | 0.0 | 3.33 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.15 Other | | 0.05276 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669421 -393.01859 -393.01859 97.861729 -121.03635 147.9258 266.69574 -393.01859 0 669500 -393.01953 -393.01953 8.7208768 0.4166416 -1.7118707 27.45786 -393.01953 0 669600 -393.01953 -393.01953 1.0723409 2.5962777 -0.66904221 1.2897871 -393.01953 0 669700 -393.01953 -393.01953 0.052625264 0.77943566 -1.9880274 1.3664675 -393.01953 0 669800 -393.01953 -393.01953 -0.0056407941 -0.024266101 -0.02742385 0.034767569 -393.01953 0 669900 -393.01953 -393.01953 -0.019552851 -0.010824086 -0.023347745 -0.024486722 -393.01953 0 670000 -393.01953 -393.01953 -0.00010802729 -5.7928867e-05 -8.9195535e-05 -0.00017695748 -393.01953 0 670100 -393.01953 -393.01953 -7.6543274e-06 -4.4220169e-06 -1.1256939e-05 -7.2840267e-06 -393.01953 0 670200 -393.01953 -393.01953 -8.1798983e-08 4.9583055e-08 -1.4446399e-07 -1.5051601e-07 -393.01953 0 670221 -393.01953 -393.01953 8.8270025e-10 1.1236837e-08 -1.4660018e-08 6.0712819e-09 -393.01953 0 Loop time of 0.532792 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.018590196 -393.019533662 -393.019533662 Force two-norm initial, final = 0.406669 2.3883e-11 Force max component initial, final = 0.320812 1.7635e-11 Final line search alpha, max atom move = 1 1.7635e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44424 | 0.44424 | 0.44424 | 0.0 | 83.38 Neigh | 0.012842 | 0.012842 | 0.012842 | 0.0 | 2.41 Comm | 0.017675 | 0.017675 | 0.017675 | 0.0 | 3.32 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.14 Other | | 0.05714 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670221 -392.98608 -392.98608 99.78925 -59.670188 121.91194 237.126 -392.98608 0 670300 -392.98683 -392.98683 1.4398888 2.1324553 1.3991545 0.78805647 -392.98683 0 670400 -392.98685 -392.98685 -0.1109266 -1.9494599 -0.16346485 1.780145 -392.98685 0 670500 -392.98685 -392.98685 0.02361197 0.0076881265 0.041226236 0.021921547 -392.98685 0 670600 -392.98685 -392.98685 8.8420105e-06 2.3682731e-06 1.580889e-05 8.3488679e-06 -392.98685 0 670700 -392.98685 -392.98685 -1.0924948e-09 8.1311978e-09 -3.9865914e-09 -7.4220908e-09 -392.98685 0 670704 -392.98685 -392.98685 1.0872147e-09 5.2741093e-08 -5.8524011e-09 -4.3627048e-08 -392.98685 0 Loop time of 0.321235 on 1 procs for 483 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 = -392.986082855 -392.986846401 -392.986846401 Force two-norm initial, final = 0.340659 8.46461e-11 Force max component initial, final = 0.28528 6.34664e-11 Final line search alpha, max atom move = 1 6.34664e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25687 | 0.25687 | 0.25687 | 0.0 | 79.96 Neigh | 0.020703 | 0.020703 | 0.020703 | 0.0 | 6.44 Comm | 0.011145 | 0.011145 | 0.011145 | 0.0 | 3.47 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.13 Other | | 0.03203 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670704 -392.96088 -392.96088 78.364859 -35.645241 89.579612 181.16021 -392.96088 0 670800 -392.96135 -392.96135 -2.0913859 -8.7952683 4.6247365 -2.1036257 -392.96135 0 670900 -392.96135 -392.96135 -0.00020052599 0.0010674741 0.025021357 -0.026690409 -392.96135 0 671000 -392.96135 -392.96135 0.0007491951 0.00081128722 -0.0092380057 0.010674304 -392.96135 0 671100 -392.96135 -392.96135 -3.7616099e-06 2.2014458e-06 5.9949768e-06 -1.9481252e-05 -392.96135 0 671200 -392.96135 -392.96135 -2.1697217e-09 -2.2738072e-09 -9.7325963e-09 5.4972383e-09 -392.96135 0 671201 -392.96135 -392.96135 1.9430703e-07 2.0677429e-07 1.81361e-07 1.947858e-07 -392.96135 0 Loop time of 0.328029 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.960882613 -392.961348448 -392.961348448 Force two-norm initial, final = 0.256683 4.07427e-10 Force max component initial, final = 0.217978 2.4884e-10 Final line search alpha, max atom move = 1 2.4884e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27331 | 0.27331 | 0.27331 | 0.0 | 83.32 Neigh | 0.0085218 | 0.0085218 | 0.0085218 | 0.0 | 2.60 Comm | 0.010938 | 0.010938 | 0.010938 | 0.0 | 3.33 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.13 Other | | 0.03474 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671201 -392.94378 -392.94378 47.358147 -30.601633 55.709534 116.96654 -392.94378 0 671300 -392.94398 -392.94398 1.4946912 2.9416067 -4.20821 5.7506769 -392.94398 0 671400 -392.94398 -392.94398 -0.10925097 -0.58860397 0.00053916728 0.26031188 -392.94398 0 671500 -392.94398 -392.94398 0.083307475 -0.032397519 -0.078350311 0.36067025 -392.94398 0 671600 -392.94398 -392.94398 -0.0015938676 -0.018051396 0.031659043 -0.01838925 -392.94398 0 671700 -392.94398 -392.94398 4.1208165e-05 0.00013792412 -0.00011088108 9.6581451e-05 -392.94398 0 671800 -392.94398 -392.94398 9.0548476e-07 4.5681379e-08 1.744083e-06 9.2668993e-07 -392.94398 0 671900 -392.94398 -392.94398 -5.4499493e-07 -3.9557908e-07 -5.6482873e-07 -6.7457697e-07 -392.94398 0 671990 -392.94398 -392.94398 1.7365268e-09 2.1847426e-09 -1.3117528e-08 1.6142366e-08 -392.94398 0 Loop time of 0.528231 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.943783651 -392.943982878 -392.943982878 Force two-norm initial, final = 0.16651 2.63099e-11 Force max component initial, final = 0.140753 1.94248e-11 Final line search alpha, max atom move = 1 1.94248e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44576 | 0.44576 | 0.44576 | 0.0 | 84.39 Neigh | 0.005985 | 0.005985 | 0.005985 | 0.0 | 1.13 Comm | 0.017607 | 0.017607 | 0.017607 | 0.0 | 3.33 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.15 Other | | 0.05794 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671990 -392.93494 -392.93494 17.912915 -21.326543 22.895922 52.169366 -392.93494 0 672000 -392.93497 -392.93497 -18.777746 -1.7175442 -44.857269 -9.7584236 -392.93497 0 672100 -392.93498 -392.93498 -1.6777644 -2.243915 -1.4036026 -1.3857755 -392.93498 0 672200 -392.93498 -392.93498 -0.5529333 -0.32828204 -0.94341033 -0.38710753 -392.93498 0 672300 -392.93498 -392.93498 -0.53152789 -0.019813587 -0.77221225 -0.80255783 -392.93498 0 672400 -392.93498 -392.93498 -0.019277537 -0.0050332839 -0.038284164 -0.014515162 -392.93498 0 672500 -392.93498 -392.93498 0.0021686341 0.0034717116 -0.0001307422 0.003164933 -392.93498 0 672600 -392.93498 -392.93498 0.00049145325 0.00043209885 0.00052345758 0.00051880332 -392.93498 0 672700 -392.93498 -392.93498 9.7117363e-06 -2.7712652e-05 -1.4640896e-05 7.1488757e-05 -392.93498 0 672800 -392.93498 -392.93498 -3.3867813e-09 1.0722201e-08 -2.1647715e-07 1.9559461e-07 -392.93498 0 672846 -392.93498 -392.93498 2.3061795e-09 -9.9883381e-10 -2.5234957e-09 1.0440868e-08 -392.93498 0 Loop time of 0.5603 on 1 procs for 856 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 = -392.934937772 -392.934977927 -392.934977927 Force two-norm initial, final = 0.0758686 2.40645e-11 Force max component initial, final = 0.0627831 1.25648e-11 Final line search alpha, max atom move = 1 1.25648e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47522 | 0.47522 | 0.47522 | 0.0 | 84.82 Neigh | 0.0044484 | 0.0044484 | 0.0044484 | 0.0 | 0.79 Comm | 0.018219 | 0.018219 | 0.018219 | 0.0 | 3.25 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.13 Other | | 0.06148 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672846 -392.93437 -392.93437 -3.5255849 6.8872792 -8.8327052 -8.6313286 -392.93437 0 672900 -392.93437 -392.93437 -0.49476836 0.62471461 -1.9822808 -0.12673886 -392.93437 0 673000 -392.93437 -392.93437 -0.096333951 -0.15472178 0.081342945 -0.21562302 -392.93437 0 673100 -392.93437 -392.93437 -0.06763591 -0.037269181 -0.061905014 -0.10373353 -392.93437 0 673200 -392.93437 -392.93437 -0.39938225 -0.55159228 -0.29706197 -0.34949251 -392.93437 0 673300 -392.93437 -392.93437 -0.10041987 -0.061127983 -0.15685448 -0.083277135 -392.93437 0 673400 -392.93437 -392.93437 -0.015745659 -0.0073008378 -0.025845281 -0.014090858 -392.93437 0 673500 -392.93437 -392.93437 -0.00081777023 -0.00039261812 -0.00090550032 -0.0011551922 -392.93437 0 673575 -392.93437 -392.93437 2.7737667e-08 1.8905139e-06 -4.245393e-06 2.4380922e-06 -392.93437 0 Loop time of 0.442707 on 1 procs for 729 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 = -392.934367672 -392.934374469 -392.934374469 Force two-norm initial, final = 0.0193025 9.01343e-09 Force max component initial, final = 0.01063 5.10926e-09 Final line search alpha, max atom move = 1 5.10926e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37827 | 0.37827 | 0.37827 | 0.0 | 85.45 Neigh | 0.0024068 | 0.0024068 | 0.0024068 | 0.0 | 0.54 Comm | 0.014207 | 0.014207 | 0.014207 | 0.0 | 3.21 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.15 Other | | 0.04702 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673575 -392.94225 -392.94225 -29.069832 24.011877 -40.492329 -70.729045 -392.94225 0 673600 -392.94234 -392.94234 -5.6882064 -15.466082 -3.4013024 1.8027654 -392.94234 0 673700 -392.94235 -392.94235 0.1345725 0.022207911 0.26306173 0.11844785 -392.94235 0 673800 -392.94235 -392.94235 0.15505585 0.21916242 0.14773142 0.098273718 -392.94235 0 673900 -392.94235 -392.94235 0.10003829 0.023457477 0.15541488 0.1212425 -392.94235 0 674000 -392.94235 -392.94235 -0.017720037 -0.052938625 0.013722636 -0.013944123 -392.94235 0 674100 -392.94235 -392.94235 -0.0083623053 -0.0072455857 -0.0081427525 -0.0096985778 -392.94235 0 674200 -392.94235 -392.94235 -0.00011721526 -0.00013400752 -4.5597145e-05 -0.00017204112 -392.94235 0 674300 -392.94235 -392.94235 -5.7639748e-07 -2.4244364e-05 0.00010314135 -8.0626181e-05 -392.94235 0 674312 -392.94235 -392.94235 -5.8697229e-07 -3.7808319e-07 -1.2242035e-06 -1.5863023e-07 -392.94235 0 Loop time of 0.462237 on 1 procs for 737 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.942251677 -392.942351528 -392.942351528 Force two-norm initial, final = 0.107247 3.21452e-08 Force max component initial, final = 0.0851205 6.08533e-09 Final line search alpha, max atom move = 1 6.08533e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38647 | 0.38647 | 0.38647 | 0.0 | 83.61 Neigh | 0.010934 | 0.010934 | 0.010934 | 0.0 | 2.37 Comm | 0.01544 | 0.01544 | 0.01544 | 0.0 | 3.34 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.04 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.14 Other | | 0.04856 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674312 -392.95875 -392.95875 -57.377239 31.061784 -72.056475 -131.13703 -392.95875 0 674400 -392.95906 -392.95906 -0.26387676 0.22501489 -0.2890954 -0.72754977 -392.95906 0 674500 -392.95906 -392.95906 -1.1416553 -1.7268026 -0.26626031 -1.4319029 -392.95906 0 674600 -392.95906 -392.95906 -0.0029456597 -0.0026784421 -0.010298172 0.0041396349 -392.95906 0 674700 -392.95906 -392.95906 -5.232789e-05 0.00044407908 0.00058343384 -0.0011844966 -392.95906 0 674762 -392.95906 -392.95906 -1.6245742e-05 -2.4435404e-05 -3.3978211e-06 -2.0904002e-05 -392.95906 0 Loop time of 0.286601 on 1 procs for 450 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 = -392.958749489 -392.959064825 -392.959064825 Force two-norm initial, final = 0.19232 4.06688e-08 Force max component initial, final = 0.157812 2.94017e-08 Final line search alpha, max atom move = 1 2.94017e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23183 | 0.23183 | 0.23183 | 0.0 | 80.89 Neigh | 0.015658 | 0.015658 | 0.015658 | 0.0 | 5.46 Comm | 0.0098639 | 0.0098639 | 0.0098639 | 0.0 | 3.44 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.13 Other | | 0.02881 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674762 -392.98357 -392.98357 -80.970329 42.349787 -103.15639 -182.10438 -392.98357 0 674800 -392.98412 -392.98412 -0.079437246 6.4426522 9.0902925 -15.771256 -392.98412 0 674900 -392.98417 -392.98417 -0.36977663 -2.2481277 0.33465568 0.80414217 -392.98417 0 675000 -392.98417 -392.98417 0.17800946 0.22400164 -0.23687178 0.54689852 -392.98417 0 675100 -392.98417 -392.98417 0.06039378 0.089693474 0.27725767 -0.18576981 -392.98417 0 675200 -392.98417 -392.98417 -0.00053301132 -0.024097855 0.0009375029 0.021561318 -392.98417 0 675300 -392.98417 -392.98417 0.00081480521 0.0008164625 -0.00028463822 0.0019125914 -392.98417 0 675400 -392.98417 -392.98417 4.4205027e-05 4.8295446e-05 -6.9477819e-06 9.1267416e-05 -392.98417 0 675500 -392.98417 -392.98417 3.2608924e-07 -1.0075156e-06 8.8624677e-07 1.0995365e-06 -392.98417 0 675591 -392.98417 -392.98417 6.787313e-09 9.0678662e-09 -3.8315219e-09 1.5125595e-08 -392.98417 0 Loop time of 0.544287 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.983569 -392.984166011 -392.984166011 Force two-norm initial, final = 0.268102 2.59327e-11 Force max component initial, final = 0.219127 1.82011e-11 Final line search alpha, max atom move = 1 1.82011e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4449 | 0.4449 | 0.4449 | 0.0 | 81.74 Neigh | 0.023185 | 0.023185 | 0.023185 | 0.0 | 4.26 Comm | 0.018466 | 0.018466 | 0.018466 | 0.0 | 3.39 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.14 Other | | 0.05684 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675591 -393.01508 -393.01508 -83.418192 88.094454 -129.34097 -209.00806 -393.01508 0 675600 -393.01568 -393.01568 47.572237 126.19049 -1.177344 17.703567 -393.01568 0 675700 -393.01587 -393.01587 -6.7729976 -5.696167 -11.953293 -2.6695328 -393.01587 0 675800 -393.01588 -393.01588 -0.31718721 -0.74587504 -0.21915669 0.01347009 -393.01588 0 675900 -393.01588 -393.01588 0.51938564 0.25766449 0.59967882 0.7008136 -393.01588 0 676000 -393.01588 -393.01588 0.00032610133 -0.0071653535 0.019330832 -0.011187174 -393.01588 0 676100 -393.01588 -393.01588 0.00032915356 0.0043133799 -0.00034356412 -0.0029823551 -393.01588 0 676200 -393.01588 -393.01588 -0.00053481262 4.5622167e-05 -0.0027957686 0.0011457086 -393.01588 0 676300 -393.01588 -393.01588 1.1775978e-06 -0.00020280027 0.00012228811 8.4044953e-05 -393.01588 0 676400 -393.01588 -393.01588 -1.6033319e-06 -1.5925858e-06 -2.1579837e-06 -1.0594262e-06 -393.01588 0 676500 -393.01588 -393.01588 -1.9381453e-07 1.7640716e-07 8.7274562e-08 -8.4512531e-07 -393.01588 0 676554 -393.01588 -393.01588 8.4921671e-10 2.8394229e-07 6.6031024e-08 -3.4742567e-07 -393.01588 0 Loop time of 0.645596 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.015080447 -393.015878664 -393.015878664 Force two-norm initial, final = 0.326203 5.48543e-10 Force max component initial, final = 0.251467 4.18026e-10 Final line search alpha, max atom move = 1 4.18026e-10 Iterations, force evaluations = 963 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5196 | 0.5196 | 0.5196 | 0.0 | 80.48 Neigh | 0.034836 | 0.034836 | 0.034836 | 0.0 | 5.40 Comm | 0.022434 | 0.022434 | 0.022434 | 0.0 | 3.47 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.13 Other | | 0.0677 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676554 -393.04941 -393.04941 -64.414511 161.85266 -148.30742 -206.78877 -393.04941 0 676600 -393.05021 -393.05021 8.6140893 33.201781 4.1812438 -11.540757 -393.05021 0 676700 -393.05023 -393.05023 0.17233996 0.45372677 -0.017216311 0.080509425 -393.05023 0 676800 -393.05023 -393.05023 -0.2361432 -0.69422798 0.21118642 -0.22538804 -393.05023 0 676900 -393.05023 -393.05023 -0.22899555 0.01652128 -0.43201298 -0.27149495 -393.05023 0 677000 -393.05023 -393.05023 0.0083854425 0.019059273 0.0067611806 -0.00066412648 -393.05023 0 677100 -393.05023 -393.05023 0.00058338902 -0.00072904223 -0.00032384916 0.0028030584 -393.05023 0 677144 -393.05023 -393.05023 0.00054628825 0.00033641326 0.00062090031 0.00068155119 -393.05023 0 Loop time of 0.388482 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.04941387 -393.050231423 -393.050231423 Force two-norm initial, final = 0.373247 1.19186e-06 Force max component initial, final = 0.248763 8.19974e-07 Final line search alpha, max atom move = 1 8.19974e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3178 | 0.3178 | 0.3178 | 0.0 | 81.80 Neigh | 0.015865 | 0.015865 | 0.015865 | 0.0 | 4.08 Comm | 0.013171 | 0.013171 | 0.013171 | 0.0 | 3.39 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.13 Other | | 0.04102 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677144 -393.08106 -393.08106 -49.253578 209.19617 -165.37302 -191.58388 -393.08106 0 677200 -393.08174 -393.08174 -3.9320934 -5.4466809 -2.0345729 -4.3150263 -393.08174 0 677300 -393.08177 -393.08177 0.54036239 0.54339803 0.075052041 1.0026371 -393.08177 0 677400 -393.08177 -393.08177 0.44136332 0.61084107 0.31791614 0.39533275 -393.08177 0 677500 -393.08177 -393.08177 0.075533131 -0.37994355 0.42031476 0.18622819 -393.08177 0 677600 -393.08177 -393.08177 -0.002061698 -0.0076754631 -0.0096343221 0.011124691 -393.08177 0 677700 -393.08177 -393.08177 0.0012935481 0.0019568436 0.0018555751 6.8225777e-05 -393.08177 0 677800 -393.08177 -393.08177 -7.9112073e-05 -5.4773446e-05 -0.00012356329 -5.8999483e-05 -393.08177 0 677900 -393.08177 -393.08177 1.0014894e-07 7.545184e-08 9.827967e-08 1.267153e-07 -393.08177 0 677963 -393.08177 -393.08177 -1.2411689e-08 -1.041945e-08 -1.4005165e-08 -1.2810451e-08 -393.08177 0 Loop time of 0.507362 on 1 procs for 819 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 = -393.081059794 -393.081768458 -393.081768458 Force two-norm initial, final = 0.402785 3.13988e-11 Force max component initial, final = 0.251632 1.68483e-11 Final line search alpha, max atom move = 1 1.68483e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42153 | 0.42153 | 0.42153 | 0.0 | 83.08 Neigh | 0.013999 | 0.013999 | 0.013999 | 0.0 | 2.76 Comm | 0.017048 | 0.017048 | 0.017048 | 0.0 | 3.36 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.03 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.13 Other | | 0.05398 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677963 -393.10448 -393.10448 -48.494719 200.04567 -182.74819 -162.78163 -393.10448 0 678000 -393.10492 -393.10492 -4.3002972 16.997276 -8.3695673 -21.528601 -393.10492 0 678100 -393.10497 -393.10497 -12.392113 -15.08676 -6.1191356 -15.970444 -393.10497 0 678200 -393.10497 -393.10497 -0.40079724 -0.69563296 0.23942034 -0.7461791 -393.10497 0 678300 -393.10497 -393.10497 -0.0113348 -0.0707053 -0.18345952 0.22016042 -393.10497 0 678400 -393.10497 -393.10497 0.07797879 0.037448103 0.12177124 0.074717023 -393.10497 0 678413 -393.10497 -393.10497 0.001467655 -0.014255763 -1.1683914e-05 0.018670412 -393.10497 0 Loop time of 0.296859 on 1 procs for 450 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.104475237 -393.104970103 -393.104970103 Force two-norm initial, final = 0.385354 3.08207e-05 Force max component initial, final = 0.240605 2.24579e-05 Final line search alpha, max atom move = 1 2.24579e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23658 | 0.23658 | 0.23658 | 0.0 | 79.69 Neigh | 0.019167 | 0.019167 | 0.019167 | 0.0 | 6.46 Comm | 0.01058 | 0.01058 | 0.01058 | 0.0 | 3.56 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.13 Other | | 0.03005 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678413 -393.11434 -393.11434 -31.26113 180.3254 -182.66331 -91.445475 -393.11434 0 678500 -393.11452 -393.11452 -0.61624744 0.033043647 -1.5704761 -0.31130985 -393.11452 0 678600 -393.11452 -393.11452 0.24804974 0.26457479 0.11481054 0.36476391 -393.11452 0 678700 -393.11452 -393.11452 0.071557202 0.11596883 0.15985516 -0.061152381 -393.11452 0 678800 -393.11452 -393.11452 0.010040484 -0.054124735 -0.0058393791 0.090085566 -393.11452 0 678900 -393.11452 -393.11452 -0.00021811399 0.0012085146 -0.0015088131 -0.00035404341 -393.11452 0 678901 -393.11452 -393.11452 0.00063740902 0.00036198976 0.00082355197 0.00072668534 -393.11452 0 Loop time of 0.302811 on 1 procs for 488 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.114343851 -393.114524958 -393.114524958 Force two-norm initial, final = 0.329269 1.86324e-06 Force max component initial, final = 0.219681 9.90659e-07 Final line search alpha, max atom move = 1 9.90659e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24758 | 0.24758 | 0.24758 | 0.0 | 81.76 Neigh | 0.01326 | 0.01326 | 0.01326 | 0.0 | 4.38 Comm | 0.0104 | 0.0104 | 0.0104 | 0.0 | 3.43 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.13 Other | | 0.03109 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678901 -393.10657 -393.10657 2.4625248 150.83471 -165.31319 21.866056 -393.10657 0 679000 -393.10665 -393.10665 -1.812616 -0.39540854 -2.2941064 -2.7483331 -393.10665 0 679100 -393.10665 -393.10665 -0.25883114 0.078365276 -0.41649724 -0.43836146 -393.10665 0 679200 -393.10665 -393.10665 -0.18380781 -0.40908933 -0.32681409 0.18447999 -393.10665 0 679300 -393.10665 -393.10665 -0.0072092289 0.10663589 -0.086248964 -0.042014609 -393.10665 0 679400 -393.10665 -393.10665 -0.051709762 -0.0747251 -0.059117773 -0.021286412 -393.10665 0 679500 -393.10665 -393.10665 -0.013121285 0.006824707 -0.025929906 -0.020258658 -393.10665 0 679600 -393.10665 -393.10665 -0.00071085866 -0.0017667291 3.0888067e-05 -0.00039673492 -393.10665 0 679700 -393.10665 -393.10665 2.632497e-08 -1.4787225e-07 -6.4120375e-08 2.9096753e-07 -393.10665 0 679800 -393.10665 -393.10665 -6.0066785e-09 4.2007327e-09 -1.2478922e-08 -9.7418467e-09 -393.10665 0 679803 -393.10665 -393.10665 4.160024e-08 -1.0228032e-08 -2.8717177e-09 1.3790047e-07 -393.10665 0 Loop time of 0.580666 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.10656577 -393.106653238 -393.106653238 Force two-norm initial, final = 0.271329 1.6713e-10 Force max component initial, final = 0.198805 1.65836e-10 Final line search alpha, max atom move = 1 1.65836e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49162 | 0.49162 | 0.49162 | 0.0 | 84.67 Neigh | 0.004333 | 0.004333 | 0.004333 | 0.0 | 0.75 Comm | 0.019168 | 0.019168 | 0.019168 | 0.0 | 3.30 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.14 Other | | 0.06455 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679803 -393.07869 -393.07869 59.136864 132.90609 -131.98462 176.48913 -393.07869 0 679900 -393.07929 -393.07929 -1.0755787 -1.5614401 -1.8393009 0.17400503 -393.07929 0 680000 -393.07929 -393.07929 -0.48386213 -0.53091118 -0.42465413 -0.49602107 -393.07929 0 680100 -393.07929 -393.07929 0.057719342 0.17901874 -0.12763618 0.12177546 -393.07929 0 680200 -393.07929 -393.07929 -0.006496267 -0.0075374733 -0.0030666061 -0.0088847216 -393.07929 0 680300 -393.07929 -393.07929 -2.7776614e-06 -2.974077e-06 -2.2447597e-06 -3.1141476e-06 -393.07929 0 680400 -393.07929 -393.07929 4.8627244e-08 3.1032511e-08 3.1594885e-08 8.3254336e-08 -393.07929 0 680416 -393.07929 -393.07929 3.8225223e-09 6.331796e-09 1.1000782e-09 4.0356926e-09 -393.07929 0 Loop time of 0.379767 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 = -393.078693669 -393.07929413 -393.07929413 Force two-norm initial, final = 0.319074 9.63864e-12 Force max component initial, final = 0.212247 7.61434e-12 Final line search alpha, max atom move = 1 7.61434e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31505 | 0.31505 | 0.31505 | 0.0 | 82.96 Neigh | 0.010729 | 0.010729 | 0.010729 | 0.0 | 2.83 Comm | 0.013043 | 0.013043 | 0.013043 | 0.0 | 3.43 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.15 Other | | 0.04028 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680416 -393.03103 -393.03103 108.86312 87.915892 -100.62313 339.29658 -393.03103 0 680500 -393.0328 -393.0328 -0.19587188 -0.39901284 -1.5927809 1.4041781 -393.0328 0 680600 -393.03282 -393.03282 -2.6298971 -5.3743665 -4.0690869 1.5537623 -393.03282 0 680700 -393.03282 -393.03282 -0.0088923597 0.0063764864 -0.23448933 0.20143576 -393.03282 0 680800 -393.03282 -393.03282 -0.31970651 -0.27694437 -0.16544989 -0.51672528 -393.03282 0 680876 -393.03282 -393.03282 -0.00024615906 0.00077651639 -0.00071102976 -0.00080396383 -393.03282 0 Loop time of 0.328109 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.031031098 -393.032820481 -393.032820481 Force two-norm initial, final = 0.458925 3.32894e-06 Force max component initial, final = 0.408077 9.66794e-07 Final line search alpha, max atom move = 1 9.66794e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25846 | 0.25846 | 0.25846 | 0.0 | 78.77 Neigh | 0.022431 | 0.022431 | 0.022431 | 0.0 | 6.84 Comm | 0.011734 | 0.011734 | 0.011734 | 0.0 | 3.58 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.13 Other | | 0.03498 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680876 -392.96694 -392.96694 160.34603 46.547667 -64.051869 498.54228 -392.96694 0 680900 -392.96995 -392.96995 -92.72421 -21.433235 -101.55028 -155.18912 -392.96995 0 681000 -392.97038 -392.97038 4.0261772 -2.7529917 9.8953549 4.9361684 -392.97038 0 681100 -392.97039 -392.97039 0.52584722 0.1122644 0.95033275 0.5149445 -392.97039 0 681200 -392.97039 -392.97039 0.090551093 0.045748989 0.26249203 -0.036587739 -392.97039 0 681300 -392.97039 -392.97039 -1.3369405e-05 -0.00023130188 0.00017624793 1.4945737e-05 -392.97039 0 681400 -392.97039 -392.97039 -4.1215711e-07 2.9285708e-06 -3.5286943e-06 -6.3634787e-07 -392.97039 0 681425 -392.97039 -392.97039 -7.5575681e-07 -5.2584541e-07 -4.1936575e-07 -1.3220593e-06 -392.97039 0 Loop time of 0.351347 on 1 procs for 549 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.966937631 -392.970389762 -392.970389762 Force two-norm initial, final = 0.635388 1.79303e-09 Force max component initial, final = 0.599705 1.59001e-09 Final line search alpha, max atom move = 1 1.59001e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28315 | 0.28315 | 0.28315 | 0.0 | 80.59 Neigh | 0.018842 | 0.018842 | 0.018842 | 0.0 | 5.36 Comm | 0.012382 | 0.012382 | 0.012382 | 0.0 | 3.52 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.13 Other | | 0.03639 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681425 -392.89292 -392.89292 208.14007 22.917785 -24.237339 625.73976 -392.89292 0 681500 -392.89794 -392.89794 7.3416421 12.596919 3.5095758 5.9184314 -392.89794 0 681600 -392.89798 -392.89798 -0.69481816 -0.39301342 -0.75118851 -0.94025254 -392.89798 0 681700 -392.89798 -392.89798 -1.1309243 -1.2221221 -1.0908798 -1.079771 -392.89798 0 681800 -392.89798 -392.89798 -0.0779901 -0.46050575 -0.066788747 0.2933242 -392.89798 0 681900 -392.89798 -392.89798 -0.22649741 0.13797899 -0.13832153 -0.67914971 -392.89798 0 682000 -392.89798 -392.89798 0.18789675 0.28259784 0.047220745 0.23387167 -392.89798 0 682100 -392.89798 -392.89798 -0.055315149 -0.14689754 -0.0059367377 -0.013111164 -392.89798 0 682200 -392.89798 -392.89798 -0.00047481077 -0.0028451784 -0.0024559386 0.0038766847 -392.89798 0 682256 -392.89798 -392.89798 -2.7278885e-05 0.00012806022 -0.00030336388 9.3467006e-05 -392.89798 0 Loop time of 0.533663 on 1 procs for 831 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.892924428 -392.897976737 -392.897976737 Force two-norm initial, final = 0.787051 6.92021e-07 Force max component initial, final = 0.752902 3.65145e-07 Final line search alpha, max atom move = 1 3.65145e-07 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4379 | 0.4379 | 0.4379 | 0.0 | 82.06 Neigh | 0.01943 | 0.01943 | 0.01943 | 0.0 | 3.64 Comm | 0.018389 | 0.018389 | 0.018389 | 0.0 | 3.45 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.14 Other | | 0.05708 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682256 -392.81603 -392.81603 234.37506 1.4322296 5.3056553 696.38729 -392.81603 0 682300 -392.82167 -392.82167 16.102529 16.0127 18.344832 13.950054 -392.82167 0 682400 -392.822 -392.822 -1.491243 -3.5494117 -2.0135035 1.0891861 -392.822 0 682500 -392.822 -392.822 0.44929454 1.071538 -0.18386662 0.4602122 -392.822 0 682600 -392.822 -392.822 0.27677425 0.48906951 0.67139109 -0.33013785 -392.822 0 682700 -392.822 -392.822 0.0025524848 0.013406621 0.00044742014 -0.0061965873 -392.822 0 682800 -392.822 -392.822 0.00073537703 0.0044461991 0.0019423937 -0.0041824617 -392.822 0 682878 -392.822 -392.822 0.00014531704 1.9375716e-05 0.00027862575 0.00013794965 -392.822 0 Loop time of 0.425424 on 1 procs for 622 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.81602789 -392.822000197 -392.822000197 Force two-norm initial, final = 0.873234 3.78352e-07 Force max component initial, final = 0.838188 3.35485e-07 Final line search alpha, max atom move = 1 3.35485e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33603 | 0.33603 | 0.33603 | 0.0 | 78.99 Neigh | 0.029129 | 0.029129 | 0.029129 | 0.0 | 6.85 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 3.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.14 Other | | 0.04433 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682878 -392.74166 -392.74166 241.95664 -13.492898 26.297728 713.0651 -392.74166 0 682900 -392.74714 -392.74714 36.60526 20.94616 67.519511 21.35011 -392.74714 0 683000 -392.74773 -392.74773 1.8633466 3.0125016 2.631352 -0.05381371 -392.74773 0 683100 -392.74773 -392.74773 -0.1609539 -1.0663162 0.75815515 -0.17470062 -392.74773 0 683200 -392.74773 -392.74773 -0.066453598 -0.076976303 -0.028674468 -0.093710023 -392.74773 0 683300 -392.74773 -392.74773 0.032236317 0.026895999 0.03992121 0.029891741 -392.74773 0 683400 -392.74773 -392.74773 0.0052329772 0.023413888 -0.016756863 0.0090419063 -392.74773 0 683500 -392.74773 -392.74773 0.00077993057 0.001298165 0.00045206606 0.00058956069 -392.74773 0 683600 -392.74773 -392.74773 0.0066813294 0.0052501753 0.008062096 0.0067317167 -392.74773 0 683616 -392.74773 -392.74773 -0.0010454382 -0.0026361485 0.00053393152 -0.0010340976 -392.74773 0 Loop time of 0.466961 on 1 procs for 738 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.741658321 -392.74773302 -392.74773302 Force two-norm initial, final = 0.893874 3.47793e-06 Force max component initial, final = 0.858596 3.17608e-06 Final line search alpha, max atom move = 1 3.17608e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38201 | 0.38201 | 0.38201 | 0.0 | 81.81 Neigh | 0.019361 | 0.019361 | 0.019361 | 0.0 | 4.15 Comm | 0.016227 | 0.016227 | 0.016227 | 0.0 | 3.47 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.14 Other | | 0.04858 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683616 -392.67313 -392.67313 224.55511 -33.233194 27.20204 679.69648 -392.67313 0 683700 -392.67847 -392.67847 -3.5774202 0.66392484 -9.867535 -1.5286504 -392.67847 0 683800 -392.67853 -392.67853 -0.41310748 -0.43176594 0.075045972 -0.88260246 -392.67853 0 683900 -392.67853 -392.67853 0.25482545 0.75327587 0.15167601 -0.14047553 -392.67853 0 684000 -392.67853 -392.67853 0.0041391205 -0.0056842966 -0.069983743 0.088085401 -392.67853 0 684100 -392.67853 -392.67853 -0.0014998797 -0.020291452 0.0068295825 0.00896223 -392.67853 0 684200 -392.67853 -392.67853 0.0014200352 0.00064280854 0.00070398505 0.002913312 -392.67853 0 684300 -392.67853 -392.67853 -0.0075429058 -0.0077463851 -0.0067530276 -0.0081293046 -392.67853 0 684400 -392.67853 -392.67853 -7.3085907e-06 6.8698907e-06 -3.173058e-05 2.9349175e-06 -392.67853 0 684452 -392.67853 -392.67853 -2.0083317e-08 -9.7200852e-09 -3.6357111e-08 -1.4172755e-08 -392.67853 0 Loop time of 0.550175 on 1 procs for 836 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.673127246 -392.678531069 -392.678531069 Force two-norm initial, final = 0.852439 6.67614e-11 Force max component initial, final = 0.818753 4.38106e-11 Final line search alpha, max atom move = 1 4.38106e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44408 | 0.44408 | 0.44408 | 0.0 | 80.72 Neigh | 0.028225 | 0.028225 | 0.028225 | 0.0 | 5.13 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 3.50 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.14 Other | | 0.05773 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684452 -392.66651 -392.66651 12.889196 5.5790827 -54.249335 87.33784 -392.66651 0 684500 -392.66661 -392.66661 2.1927264 3.1029758 1.3288226 2.1463808 -392.66661 0 684600 -392.66661 -392.66661 -0.056073553 -0.11358395 -0.088722514 0.034085803 -392.66661 0 684700 -392.66661 -392.66661 -0.0093699973 -0.089575076 -0.018970398 0.080435482 -392.66661 0 684800 -392.66661 -392.66661 -0.00090897447 8.8785006e-05 -0.0024131797 -0.00040252875 -392.66661 0 684874 -392.66661 -392.66661 -1.2633218e-08 -3.0983708e-05 2.0509939e-05 1.0435869e-05 -392.66661 0 Loop time of 0.253967 on 1 procs for 422 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 = -392.666513721 -392.666614572 -392.666614572 Force two-norm initial, final = 0.1277 4.66463e-08 Force max component initial, final = 0.105247 3.73378e-08 Final line search alpha, max atom move = 1 3.73378e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21443 | 0.21443 | 0.21443 | 0.0 | 84.43 Neigh | 0.0035195 | 0.0035195 | 0.0035195 | 0.0 | 1.39 Comm | 0.0085285 | 0.0085285 | 0.0085285 | 0.0 | 3.36 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.14 Other | | 0.02707 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684874 -392.59838 -392.59838 194.9326 -56.055096 18.204116 622.64878 -392.59838 0 684900 -392.60251 -392.60251 -105.49514 -183.58317 -49.288158 -83.614103 -392.60251 0 685000 -392.60288 -392.60288 1.256513 -0.54925983 2.3878243 1.9309746 -392.60288 0 685100 -392.60288 -392.60288 -0.14191486 0.1011875 -0.47942367 -0.047508409 -392.60288 0 685200 -392.60288 -392.60288 0.18473099 0.18988614 0.30565319 0.058653645 -392.60288 0 685300 -392.60288 -392.60288 0.020800387 -0.026572754 0.020907744 0.06806617 -392.60288 0 685400 -392.60288 -392.60288 0.00071103489 0.00081115374 0.00054155454 0.00078039639 -392.60288 0 685500 -392.60288 -392.60288 1.0127363e-05 1.3277017e-05 7.9741716e-06 9.1309008e-06 -392.60288 0 685509 -392.60288 -392.60288 -8.3044986e-06 4.2802132e-05 -6.2190415e-06 -6.1496587e-05 -392.60288 0 Loop time of 0.424529 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.598381112 -392.602879825 -392.602879825 Force two-norm initial, final = 0.782494 9.09746e-08 Force max component initial, final = 0.750349 7.40998e-08 Final line search alpha, max atom move = 1 7.40998e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3402 | 0.3402 | 0.3402 | 0.0 | 80.14 Neigh | 0.024563 | 0.024563 | 0.024563 | 0.0 | 5.79 Comm | 0.014794 | 0.014794 | 0.014794 | 0.0 | 3.48 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.13 Other | | 0.04429 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685509 -392.5431 -392.5431 156.82477 -83.154329 24.311717 529.31693 -392.5431 0 685600 -392.54636 -392.54636 0.054562094 1.1994063 -1.4207443 0.38502431 -392.54636 0 685700 -392.54636 -392.54636 0.48705484 0.62507513 -0.0086320658 0.84472145 -392.54636 0 685800 -392.54636 -392.54636 0.22525199 0.32347887 0.25800376 0.09427335 -392.54636 0 685900 -392.54636 -392.54636 0.13673366 0.14624018 0.091754969 0.17220585 -392.54636 0 686000 -392.54636 -392.54636 -0.14593544 -0.073088609 -0.21830003 -0.14641768 -392.54636 0 686100 -392.54636 -392.54636 -0.010441478 -0.018065535 -0.0080670778 -0.0051918217 -392.54636 0 686200 -392.54636 -392.54636 -0.020921837 -0.016353624 -0.017165974 -0.029245912 -392.54636 0 686265 -392.54636 -392.54636 0.0001884381 0.00018075005 0.00017014051 0.00021442373 -392.54636 0 Loop time of 0.49865 on 1 procs for 756 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 = -392.54309845 -392.546361577 -392.546361577 Force two-norm initial, final = 0.671253 1.36652e-06 Force max component initial, final = 0.6381 2.77734e-07 Final line search alpha, max atom move = 1 2.77734e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40366 | 0.40366 | 0.40366 | 0.0 | 80.95 Neigh | 0.025525 | 0.025525 | 0.025525 | 0.0 | 5.12 Comm | 0.017237 | 0.017237 | 0.017237 | 0.0 | 3.46 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.14 Other | | 0.05142 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686265 -392.49455 -392.49455 126.43434 -81.389663 26.782874 433.9098 -392.49455 0 686300 -392.49671 -392.49671 8.711345 0.56378063 10.224835 15.345419 -392.49671 0 686400 -392.49682 -392.49682 -0.69671259 -0.14451927 -1.8489463 -0.096672233 -392.49682 0 686500 -392.49682 -392.49682 -0.59667212 -1.0545589 -0.38040086 -0.35505656 -392.49682 0 686600 -392.49682 -392.49682 -0.37724724 -0.97856763 0.12696538 -0.28013948 -392.49682 0 686700 -392.49682 -392.49682 0.11274854 0.1211855 0.094546341 0.12251378 -392.49682 0 686800 -392.49682 -392.49682 8.1066818e-05 0.00016488365 0.00012633752 -4.8020715e-05 -392.49682 0 686830 -392.49682 -392.49682 -9.9079837e-05 -3.4470047e-05 0.00028371866 -0.00054648813 -392.49682 0 Loop time of 0.363882 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.494554185 -392.496819161 -392.496819161 Force two-norm initial, final = 0.554334 7.4511e-07 Force max component initial, final = 0.523234 6.58939e-07 Final line search alpha, max atom move = 1 6.58939e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29413 | 0.29413 | 0.29413 | 0.0 | 80.83 Neigh | 0.019076 | 0.019076 | 0.019076 | 0.0 | 5.24 Comm | 0.012651 | 0.012651 | 0.012651 | 0.0 | 3.48 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.14 Other | | 0.03741 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13128 ave 13128 max 13128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13128 Ave neighs/atom = 113.172 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686830 -392.45396 -392.45396 117.98171 -34.367474 27.539919 360.7727 -392.45396 0 686900 -392.45553 -392.45553 5.1952286 7.0332461 7.3370697 1.2153702 -392.45553 0 687000 -392.45557 -392.45557 -0.55867097 -0.63797147 -0.42574882 -0.61229263 -392.45557 0 687100 -392.45557 -392.45557 0.023566688 -0.0020066292 -0.050370314 0.12307701 -392.45557 0 687200 -392.45557 -392.45557 0.000820546 -0.010662534 -0.011057401 0.024181573 -392.45557 0 687300 -392.45557 -392.45557 -0.00066637321 -0.0026999778 -0.0041085803 0.0048094384 -392.45557 0 687400 -392.45557 -392.45557 -0.00043467669 -0.00086684806 -3.7985875e-05 -0.00039919615 -392.45557 0 687500 -392.45557 -392.45557 -7.1171329e-06 -1.4943843e-07 -1.3059614e-05 -8.1423464e-06 -392.45557 0 687600 -392.45557 -392.45557 -4.8260559e-09 -3.743908e-08 3.1523002e-08 -8.5620898e-09 -392.45557 0 687658 -392.45557 -392.45557 -2.9811041e-08 -5.0369556e-08 -1.1552295e-08 -2.7511272e-08 -392.45557 0 Loop time of 0.534157 on 1 procs for 828 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.453963537 -392.455569826 -392.455569826 Force two-norm initial, final = 0.456289 7.0997e-11 Force max component initial, final = 0.435145 6.07709e-11 Final line search alpha, max atom move = 1 6.07709e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43771 | 0.43771 | 0.43771 | 0.0 | 81.94 Neigh | 0.021296 | 0.021296 | 0.021296 | 0.0 | 3.99 Comm | 0.018311 | 0.018311 | 0.018311 | 0.0 | 3.43 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.13 Other | | 0.05597 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13119 ave 13119 max 13119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13119 Ave neighs/atom = 113.095 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687658 -392.42305 -392.42305 106.88187 5.4932743 28.60278 286.54954 -392.42305 0 687700 -392.42404 -392.42404 9.6194349 10.814805 -2.6568914 20.700392 -392.42404 0 687800 -392.42408 -392.42408 4.0376638 1.7547573 1.5106775 8.8475565 -392.42408 0 687900 -392.42408 -392.42408 0.66981534 1.0137018 0.50951197 0.48623228 -392.42408 0 688000 -392.42408 -392.42408 0.015374296 -0.015155049 0.030152221 0.031125714 -392.42408 0 688100 -392.42408 -392.42408 0.0010226112 0.010813189 -0.01640612 0.0086607654 -392.42408 0 688200 -392.42408 -392.42408 0.00035238293 0.00034284757 0.00035537559 0.00035892563 -392.42408 0 688300 -392.42408 -392.42408 -4.105765e-06 -3.4885774e-06 -4.9163109e-06 -3.9124066e-06 -392.42408 0 688400 -392.42408 -392.42408 4.4685295e-07 9.0291784e-07 6.7014236e-08 3.7062678e-07 -392.42408 0 688455 -392.42408 -392.42408 -5.4114756e-09 -2.5993358e-09 -9.0063678e-09 -4.6287232e-09 -392.42408 0 Loop time of 0.509097 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.423046201 -392.424081053 -392.424081053 Force two-norm initial, final = 0.361665 2.25593e-11 Force max component initial, final = 0.345699 1.08674e-11 Final line search alpha, max atom move = 1 1.08674e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41925 | 0.41925 | 0.41925 | 0.0 | 82.35 Neigh | 0.018389 | 0.018389 | 0.018389 | 0.0 | 3.61 Comm | 0.017102 | 0.017102 | 0.017102 | 0.0 | 3.36 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.13 Other | | 0.05354 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13118 ave 13118 max 13118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13118 Ave neighs/atom = 113.086 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688455 -392.40236 -392.40236 82.576353 19.410747 24.892425 203.42589 -392.40236 0 688500 -392.40286 -392.40286 12.275665 4.8072401 14.917403 17.102352 -392.40286 0 688600 -392.40289 -392.40289 -1.9342542 -1.3233394 -2.6944069 -1.7850165 -392.40289 0 688700 -392.40289 -392.40289 0.52162281 1.0898346 -0.15537046 0.63040426 -392.40289 0 688800 -392.40289 -392.40289 0.08167865 0.13998575 0.029042221 0.076007981 -392.40289 0 688900 -392.40289 -392.40289 0.040839357 0.010689776 0.016836972 0.094991324 -392.40289 0 689000 -392.40289 -392.40289 0.0001842316 0.00092880144 0.0013886019 -0.0017647085 -392.40289 0 689100 -392.40289 -392.40289 3.7897139e-05 0.00014048505 1.7775077e-05 -4.456871e-05 -392.40289 0 689200 -392.40289 -392.40289 5.7953358e-08 5.6699228e-06 5.9321391e-06 -1.1428202e-05 -392.40289 0 689300 -392.40289 -392.40289 1.148265e-09 3.6549528e-08 -1.9310437e-08 -1.3794296e-08 -392.40289 0 689309 -392.40289 -392.40289 2.9762226e-08 4.317038e-08 1.1947119e-08 3.4169179e-08 -392.40289 0 Loop time of 0.565806 on 1 procs for 854 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 = -392.402356085 -392.40288734 -392.40288734 Force two-norm initial, final = 0.258258 6.93008e-11 Force max component initial, final = 0.245467 5.21002e-11 Final line search alpha, max atom move = 1 5.21002e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47291 | 0.47291 | 0.47291 | 0.0 | 83.58 Neigh | 0.011934 | 0.011934 | 0.011934 | 0.0 | 2.11 Comm | 0.018934 | 0.018934 | 0.018934 | 0.0 | 3.35 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.15 Other | | 0.06099 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13104 ave 13104 max 13104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13104 Ave neighs/atom = 112.966 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689309 -392.39149 -392.39149 44.604629 8.3283958 13.900895 111.5846 -392.39149 0 689400 -392.39166 -392.39166 0.2649691 0.26962356 0.99850553 -0.47322179 -392.39166 0 689500 -392.39166 -392.39166 -0.21836868 -0.33568786 -0.44316568 0.12374751 -392.39166 0 689600 -392.39166 -392.39166 -0.098927394 -0.1551023 -0.20778561 0.066105722 -392.39166 0 689700 -392.39166 -392.39166 0.011887693 -0.14044497 0.04988944 0.12621861 -392.39166 0 689800 -392.39166 -392.39166 0.00071856555 0.0050792678 0.0078110977 -0.010734669 -392.39166 0 689900 -392.39166 -392.39166 2.6390675e-05 2.0604686e-05 1.9776401e-05 3.8790939e-05 -392.39166 0 689954 -392.39166 -392.39166 1.3775301e-06 8.3698823e-06 -7.3243938e-06 3.0871017e-06 -392.39166 0 Loop time of 0.401394 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.391491833 -392.391656419 -392.391656419 Force two-norm initial, final = 0.141472 2.18596e-08 Force max component initial, final = 0.134667 1.01021e-08 Final line search alpha, max atom move = 1 1.01021e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3393 | 0.3393 | 0.3393 | 0.0 | 84.53 Neigh | 0.0052984 | 0.0052984 | 0.0052984 | 0.0 | 1.32 Comm | 0.013031 | 0.013031 | 0.013031 | 0.0 | 3.25 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.14 Other | | 0.04307 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689954 -392.38976 -392.38976 7.4543215 1.3838336 0.047517106 20.931614 -392.38976 0 690000 -392.38977 -392.38977 0.9664512 0.61223129 -0.059201534 2.3463238 -392.38977 0 690100 -392.38977 -392.38977 0.13750444 0.94262606 -0.050452136 -0.47966059 -392.38977 0 690200 -392.38977 -392.38977 0.2413431 0.043707727 0.4907434 0.18957817 -392.38977 0 690300 -392.38977 -392.38977 0.028623616 0.085305573 0.021649594 -0.021084319 -392.38977 0 690400 -392.38977 -392.38977 0.0018894198 0.0014192457 0.0021037509 0.002145263 -392.38977 0 690500 -392.38977 -392.38977 3.4095167e-05 9.8503583e-05 0.00016098376 -0.00015720184 -392.38977 0 690600 -392.38977 -392.38977 1.4062444e-05 -8.4879692e-05 -2.4819262e-06 0.00012954895 -392.38977 0 690700 -392.38977 -392.38977 -4.1563984e-05 -3.6058864e-05 -5.2909688e-05 -3.5723401e-05 -392.38977 0 690772 -392.38977 -392.38977 1.1828522e-08 1.5358089e-08 5.6520762e-09 1.44754e-08 -392.38977 0 Loop time of 0.526594 on 1 procs for 818 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.38975807 -392.389769123 -392.389769123 Force two-norm initial, final = 0.0272454 3.33421e-11 Force max component initial, final = 0.0252637 1.85369e-11 Final line search alpha, max atom move = 1 1.85369e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44645 | 0.44645 | 0.44645 | 0.0 | 84.78 Neigh | 0.0041211 | 0.0041211 | 0.0041211 | 0.0 | 0.78 Comm | 0.01718 | 0.01718 | 0.01718 | 0.0 | 3.26 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.14 Other | | 0.05795 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13095 ave 13095 max 13095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13095 Ave neighs/atom = 112.888 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690772 -392.39705 -392.39705 -26.178342 3.176679 -14.236347 -67.475357 -392.39705 0 690800 -392.39712 -392.39712 3.8076429 5.9091619 0.2628823 5.2508843 -392.39712 0 690900 -392.39712 -392.39712 0.023898052 0.74431638 -0.084000992 -0.58862124 -392.39712 0 691000 -392.39712 -392.39712 -0.4872729 -0.57178187 -1.0528832 0.16284642 -392.39712 0 691100 -392.39712 -392.39712 -0.023256391 -0.066077382 0.014397313 -0.018089103 -392.39712 0 691200 -392.39712 -392.39712 -0.022690883 -0.028713615 -0.016167368 -0.023191668 -392.39712 0 691300 -392.39712 -392.39712 -6.2572135e-05 0.00022810291 -0.00039076765 -2.5051665e-05 -392.39712 0 691400 -392.39712 -392.39712 2.2900685e-06 5.9656307e-07 3.2552281e-06 3.0184144e-06 -392.39712 0 691500 -392.39712 -392.39712 -6.1362703e-10 -1.9387623e-09 6.2101383e-10 -5.2313258e-10 -392.39712 0 691544 -392.39712 -392.39712 5.0287214e-09 7.7707362e-09 4.6369286e-09 2.6784993e-09 -392.39712 0 Loop time of 0.482094 on 1 procs for 772 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 = -392.397053637 -392.397124732 -392.397124732 Force two-norm initial, final = 0.087082 1.52621e-11 Force max component initial, final = 0.0814415 9.37852e-12 Final line search alpha, max atom move = 1 9.37852e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40796 | 0.40796 | 0.40796 | 0.0 | 84.62 Neigh | 0.0064743 | 0.0064743 | 0.0064743 | 0.0 | 1.34 Comm | 0.015794 | 0.015794 | 0.015794 | 0.0 | 3.28 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.13 Other | | 0.05104 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13084 ave 13084 max 13084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13084 Ave neighs/atom = 112.793 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691544 -392.41393 -392.41393 -66.884418 -12.216522 -26.90143 -161.5353 -392.41393 0 691600 -392.41427 -392.41427 2.390546 -4.2728887 8.5112014 2.9333253 -392.41427 0 691700 -392.41429 -392.41429 -0.92265974 -0.97264644 -0.79942017 -0.99591261 -392.41429 0 691800 -392.41429 -392.41429 -0.04460883 -0.15328588 0.18304777 -0.16358838 -392.41429 0 691900 -392.41429 -392.41429 -0.011370598 0.20189237 -0.19669797 -0.039306196 -392.41429 0 692000 -392.41429 -392.41429 -0.00014408936 -1.9816628e-05 0.0022559016 -0.0026683531 -392.41429 0 692100 -392.41429 -392.41429 -2.6575921e-05 -3.9670029e-05 -2.9424551e-05 -1.0633182e-05 -392.41429 0 692200 -392.41429 -392.41429 5.7604538e-09 1.5191009e-08 2.353688e-08 -2.1446528e-08 -392.41429 0 692211 -392.41429 -392.41429 -2.4709805e-08 -3.2180131e-09 -2.330122e-08 -4.7610181e-08 -392.41429 0 Loop time of 0.464423 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.413933044 -392.41429035 -392.41429035 Force two-norm initial, final = 0.205939 6.62183e-11 Force max component initial, final = 0.19496 5.74605e-11 Final line search alpha, max atom move = 1 5.74605e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37877 | 0.37877 | 0.37877 | 0.0 | 81.56 Neigh | 0.019738 | 0.019738 | 0.019738 | 0.0 | 4.25 Comm | 0.015804 | 0.015804 | 0.015804 | 0.0 | 3.40 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.14 Other | | 0.04932 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13092 ave 13092 max 13092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13092 Ave neighs/atom = 112.862 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692211 -392.44109 -392.44109 -98.120103 -11.560229 -33.095183 -249.70489 -392.44109 0 692300 -392.44189 -392.44189 3.9532015 -1.1615524 8.254288 4.7668691 -392.44189 0 692400 -392.4419 -392.4419 1.6212066 1.4839208 0.10606371 3.2736354 -392.4419 0 692500 -392.44191 -392.44191 3.2357023 1.30853 3.9275794 4.4709976 -392.44191 0 692600 -392.44192 -392.44192 -0.1318145 -0.61806934 -0.82225046 1.0448763 -392.44192 0 692700 -392.44192 -392.44192 9.7631973e-05 0.0082215152 0.0084227924 -0.016351412 -392.44192 0 692706 -392.44192 -392.44192 0.01379044 0.0098004563 0.0090431734 0.02252769 -392.44192 0 Loop time of 0.347709 on 1 procs for 495 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.441093809 -392.441919307 -392.441919307 Force two-norm initial, final = 0.315891 4.13031e-05 Force max component initial, final = 0.301333 2.7185e-05 Final line search alpha, max atom move = 1 2.7185e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27058 | 0.27058 | 0.27058 | 0.0 | 77.82 Neigh | 0.029523 | 0.029523 | 0.029523 | 0.0 | 8.49 Comm | 0.012611 | 0.012611 | 0.012611 | 0.0 | 3.63 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.12 Other | | 0.03446 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13109 ave 13109 max 13109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13109 Ave neighs/atom = 113.009 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692706 -392.47861 -392.47861 -115.13916 15.220522 -33.338221 -327.29977 -392.47861 0 692800 -392.47998 -392.47998 -3.8110539 -4.8011814 -2.650917 -3.9810633 -392.47998 0 692900 -392.47999 -392.47999 1.0913821 0.31113837 1.8774533 1.0855546 -392.47999 0 693000 -392.47999 -392.47999 -0.35211222 -1.1804939 0.41825675 -0.29409949 -392.47999 0 693100 -392.47999 -392.47999 -0.087959036 -0.020228244 -0.1830245 -0.060624368 -392.47999 0 693200 -392.47999 -392.47999 -0.00042350327 -0.00039258534 -0.00053497086 -0.00034295361 -392.47999 0 693300 -392.47999 -392.47999 -6.9944867e-07 -2.5309656e-07 -6.9154826e-08 -1.7760946e-06 -392.47999 0 693348 -392.47999 -392.47999 -3.303664e-08 2.6549849e-08 -4.4513659e-07 3.1947682e-07 -392.47999 0 Loop time of 0.426216 on 1 procs for 642 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 = -392.478608391 -392.479994503 -392.479994503 Force two-norm initial, final = 0.412342 6.77206e-10 Force max component initial, final = 0.394894 5.36964e-10 Final line search alpha, max atom move = 1 5.36964e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34139 | 0.34139 | 0.34139 | 0.0 | 80.10 Neigh | 0.026644 | 0.026644 | 0.026644 | 0.0 | 6.25 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 3.48 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.14 Other | | 0.04265 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13121 ave 13121 max 13121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13121 Ave neighs/atom = 113.112 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693348 -392.52549 -392.52549 -121.58313 60.980508 -31.39481 -394.3351 -392.52549 0 693400 -392.5274 -392.5274 -38.288524 -34.6562 -49.379155 -30.830218 -392.5274 0 693500 -392.52746 -392.52746 -0.31433893 -0.41643273 -0.47281886 -0.053765214 -392.52746 0 693600 -392.52746 -392.52746 0.23644903 0.2775923 0.14212951 0.28962528 -392.52746 0 693700 -392.52746 -392.52746 0.0064405541 0.0091683022 0.01676811 -0.0066147495 -392.52746 0 693800 -392.52746 -392.52746 1.9565247e-06 2.3777951e-06 4.7023764e-06 -1.2105974e-06 -392.52746 0 693900 -392.52746 -392.52746 4.2972334e-07 2.047805e-07 5.6120918e-07 5.2318034e-07 -392.52746 0 693953 -392.52746 -392.52746 8.268395e-09 9.1522739e-09 5.8105743e-09 9.8423368e-09 -392.52746 0 Loop time of 0.410407 on 1 procs for 605 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 = -392.52548604 -392.527464588 -392.527464588 Force two-norm initial, final = 0.500463 2.38072e-11 Force max component initial, final = 0.475666 1.1873e-11 Final line search alpha, max atom move = 1 1.1873e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3323 | 0.3323 | 0.3323 | 0.0 | 80.97 Neigh | 0.021437 | 0.021437 | 0.021437 | 0.0 | 5.22 Comm | 0.013938 | 0.013938 | 0.013938 | 0.0 | 3.40 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.13 Other | | 0.04207 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693953 -392.58002 -392.58002 -132.47437 92.226878 -30.421249 -459.22875 -392.58002 0 694000 -392.58257 -392.58257 -1.6479632 6.9603939 -5.3417221 -6.5625613 -392.58257 0 694100 -392.58268 -392.58268 -4.9327344 -2.6713747 -5.2556088 -6.8712196 -392.58268 0 694200 -392.58268 -392.58268 0.092087605 0.13271698 0.11012807 0.033417762 -392.58268 0 694300 -392.58268 -392.58268 0.0057179663 0.0045229413 0.023288111 -0.010657153 -392.58268 0 694400 -392.58268 -392.58268 7.948094e-05 -0.00023431893 -0.00063513662 0.0011078984 -392.58268 0 694500 -392.58268 -392.58268 0.00012342305 0.00013509098 9.1589825e-05 0.00014358835 -392.58268 0 694600 -392.58268 -392.58268 7.2762595e-08 1.7133723e-07 1.9171056e-08 2.7779499e-08 -392.58268 0 694700 -392.58268 -392.58268 -2.9696782e-09 6.6882626e-09 -1.7162204e-08 1.564907e-09 -392.58268 0 694737 -392.58268 -392.58268 5.8087744e-09 -2.837066e-09 7.43418e-09 1.2829209e-08 -392.58268 0 Loop time of 0.521362 on 1 procs for 784 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 = -392.580017825 -392.582684051 -392.582684051 Force two-norm initial, final = 0.586267 1.88835e-11 Force max component initial, final = 0.553812 1.54731e-11 Final line search alpha, max atom move = 1 1.54731e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42131 | 0.42131 | 0.42131 | 0.0 | 80.81 Neigh | 0.028536 | 0.028536 | 0.028536 | 0.0 | 5.47 Comm | 0.017956 | 0.017956 | 0.017956 | 0.0 | 3.44 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.13 Other | | 0.05277 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694737 -392.64144 -392.64144 -168.20059 62.742814 -26.146206 -541.19838 -392.64144 0 694800 -392.64502 -392.64502 5.3511277 18.481459 5.6052792 -8.0333556 -392.64502 0 694900 -392.64511 -392.64511 0.73692952 1.273471 0.75056218 0.18675542 -392.64511 0 695000 -392.64511 -392.64511 2.2122637 1.2918325 2.8638039 2.4811547 -392.64511 0 695100 -392.64511 -392.64511 -0.59699854 -0.74393097 0.036078213 -1.0831429 -392.64511 0 695200 -392.64511 -392.64511 0.63722684 1.1249028 0.34912323 0.43765444 -392.64511 0 695300 -392.64511 -392.64511 0.17646219 0.30332396 0.16608977 0.059972836 -392.64511 0 695400 -392.64511 -392.64511 0.21087471 0.28049411 0.019174001 0.33295603 -392.64511 0 695500 -392.64511 -392.64511 0.24108603 0.31362955 0.244026 0.16560254 -392.64511 0 695600 -392.64511 -392.64511 -0.063451402 -0.0924201 -0.13387982 0.035945714 -392.64511 0 695700 -392.64511 -392.64511 -0.00044529053 -0.0073007223 0.0063532541 -0.00038840338 -392.64511 0 695800 -392.64511 -392.64511 0.0013348233 0.015503907 -0.049776087 0.038276649 -392.64511 0 695900 -392.64511 -392.64511 7.027102e-06 6.3578717e-06 6.7570661e-06 7.9663682e-06 -392.64511 0 696000 -392.64511 -392.64511 6.375445e-10 2.6133716e-09 2.3614211e-09 -3.0621592e-09 -392.64511 0 696029 -392.64511 -392.64511 1.2949251e-09 2.2511292e-09 1.1316117e-09 5.0203437e-10 -392.64511 0 Loop time of 0.844473 on 1 procs for 1292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.641437095 -392.645112864 -392.645112864 Force two-norm initial, final = 0.681172 4.6992e-12 Force max component initial, final = 0.652496 2.7128e-12 Final line search alpha, max atom move = 1 2.7128e-12 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70937 | 0.70937 | 0.70937 | 0.0 | 84.00 Neigh | 0.016442 | 0.016442 | 0.016442 | 0.0 | 1.95 Comm | 0.027771 | 0.027771 | 0.027771 | 0.0 | 3.29 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.03 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.14 Other | | 0.08948 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13148 ave 13148 max 13148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13148 Ave neighs/atom = 113.345 Neighbor list builds = 41 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696029 -392.71017 -392.71017 -200.98253 39.826077 -20.702189 -622.07147 -392.71017 0 696100 -392.71485 -392.71485 0.32967477 15.079657 -5.9518248 -8.1388081 -392.71485 0 696200 -392.71495 -392.71495 -0.50726229 -4.2127598 4.9006841 -2.2097112 -392.71495 0 696300 -392.71496 -392.71496 0.13308756 -0.28930629 0.5372073 0.15136166 -392.71496 0 696400 -392.71496 -392.71496 0.12541265 -0.62410101 0.45498465 0.5453543 -392.71496 0 696500 -392.71496 -392.71496 0.090910934 0.21699603 0.0063876678 0.049349099 -392.71496 0 696600 -392.71496 -392.71496 0.18439773 0.242628 0.13334737 0.17721782 -392.71496 0 696700 -392.71496 -392.71496 0.0027956948 -0.0010003745 0.0017191287 0.0076683302 -392.71496 0 696792 -392.71496 -392.71496 -0.00042294923 -0.00067544932 0.0011418919 -0.0017352903 -392.71496 0 Loop time of 0.509492 on 1 procs for 763 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 = -392.710171332 -392.714955779 -392.714955779 Force two-norm initial, final = 0.777662 3.26111e-06 Force max component initial, final = 0.749766 2.09178e-06 Final line search alpha, max atom move = 1 2.09178e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41445 | 0.41445 | 0.41445 | 0.0 | 81.34 Neigh | 0.024826 | 0.024826 | 0.024826 | 0.0 | 4.87 Comm | 0.017239 | 0.017239 | 0.017239 | 0.0 | 3.38 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.13 Other | | 0.05215 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 113.379 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696792 -392.78592 -392.78592 -231.73768 11.437121 -19.21508 -687.43509 -392.78592 0 696800 -392.79 -392.79 76.210146 121.4555 32.800541 74.374399 -392.79 0 696900 -392.79172 -392.79172 27.359703 12.654236 46.848227 22.576647 -392.79172 0 697000 -392.79176 -392.79176 -0.0098143552 0.18438738 -0.26547675 0.051646302 -392.79176 0 697100 -392.79176 -392.79176 0.10523784 -0.14131578 0.37456016 0.082469158 -392.79176 0 697200 -392.79176 -392.79176 -0.27598558 -0.31264794 -0.26829652 -0.24701227 -392.79176 0 697300 -392.79176 -392.79176 0.011311993 0.01438589 0.009400168 0.010149921 -392.79176 0 697400 -392.79176 -392.79176 3.0132596e-05 0.0002918085 4.3300913e-05 -0.00024471163 -392.79176 0 697416 -392.79176 -392.79176 -4.8825483e-05 -2.3088126e-05 -4.4615542e-05 -7.8772782e-05 -392.79176 0 Loop time of 0.441336 on 1 procs for 624 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.785919405 -392.79175921 -392.79175921 Force two-norm initial, final = 0.856639 1.14138e-07 Force max component initial, final = 0.828242 9.49229e-08 Final line search alpha, max atom move = 1 9.49229e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35081 | 0.35081 | 0.35081 | 0.0 | 79.49 Neigh | 0.029397 | 0.029397 | 0.029397 | 0.0 | 6.66 Comm | 0.015301 | 0.015301 | 0.015301 | 0.0 | 3.47 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.13 Other | | 0.04511 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697416 -392.86736 -392.86736 -246.90829 -11.639944 -15.730922 -713.35399 -392.86736 0 697500 -392.87347 -392.87347 17.776471 -21.628281 12.260689 62.697005 -392.87347 0 697600 -392.87365 -392.87365 -3.35425 -3.6381485 -0.19735793 -6.2272436 -392.87365 0 697700 -392.87366 -392.87366 0.63035492 1.4360737 0.91892716 -0.46393606 -392.87366 0 697800 -392.87366 -392.87366 0.084107364 0.25274923 0.091017781 -0.091444917 -392.87366 0 697900 -392.87366 -392.87366 -0.021253406 -0.041353074 -0.020201008 -0.0022061345 -392.87366 0 698000 -392.87366 -392.87366 0.034023573 0.078078307 0.030050127 -0.0060577146 -392.87366 0 698001 -392.87366 -392.87366 -0.045365104 0.0014288645 -0.044113612 -0.093410563 -392.87366 0 Loop time of 0.427127 on 1 procs for 585 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 = -392.867363426 -392.873656458 -392.873656458 Force two-norm initial, final = 0.888815 0.000128035 Force max component initial, final = 0.859112 0.000112517 Final line search alpha, max atom move = 1 0.000112517 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32548 | 0.32548 | 0.32548 | 0.0 | 76.20 Neigh | 0.043288 | 0.043288 | 0.043288 | 0.0 | 10.13 Comm | 0.015374 | 0.015374 | 0.015374 | 0.0 | 3.60 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.12 Other | | 0.04235 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698001 -392.9505 -392.9505 -238.74242 -34.304279 1.7645656 -683.68754 -392.9505 0 698100 -392.95623 -392.95623 24.532694 46.403685 -7.9307554 35.125153 -392.95623 0 698200 -392.95631 -392.95631 -3.1338494 -4.83377 -4.0559338 -0.51184444 -392.95631 0 698300 -392.95631 -392.95631 -0.79286446 0.25037021 -1.0102875 -1.6186761 -392.95631 0 698400 -392.95631 -392.95631 -0.2648329 0.23157912 -0.63341657 -0.39266124 -392.95631 0 698500 -392.95631 -392.95631 0.063942367 -0.27757318 0.34701747 0.12238281 -392.95631 0 698600 -392.95631 -392.95631 0.042581557 0.027602966 0.065489187 0.034652519 -392.95631 0 698700 -392.95631 -392.95631 0.012962632 0.0085916064 0.019021483 0.011274807 -392.95631 0 698732 -392.95631 -392.95631 -0.010079533 -0.0094784599 -0.010153378 -0.010606759 -392.95631 0 Loop time of 0.515663 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.950497399 -392.956314411 -392.956314411 Force two-norm initial, final = 0.853537 2.11362e-05 Force max component initial, final = 0.823037 1.27711e-05 Final line search alpha, max atom move = 1 1.27711e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39888 | 0.39888 | 0.39888 | 0.0 | 77.35 Neigh | 0.046813 | 0.046813 | 0.046813 | 0.0 | 9.08 Comm | 0.018412 | 0.018412 | 0.018412 | 0.0 | 3.57 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.12 Other | | 0.0508 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698732 -393.02863 -393.02863 -201.1409 -50.942795 37.455506 -589.93541 -393.02863 0 698800 -393.03304 -393.03304 32.072744 34.746265 37.516184 23.955784 -393.03304 0 698900 -393.03309 -393.03309 0.1330722 0.3345024 0.028489812 0.036224387 -393.03309 0 699000 -393.03309 -393.03309 -0.0041529757 0.047213966 -0.034855741 -0.024817153 -393.03309 0 699100 -393.03309 -393.03309 0.0086000767 0.0077765728 0.059888414 -0.041864757 -393.03309 0 699105 -393.03309 -393.03309 0.0044652906 0.0017027283 -0.0090837434 0.020776887 -393.03309 0 Loop time of 0.243728 on 1 procs for 373 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.028633867 -393.033090541 -393.033090541 Force two-norm initial, final = 0.741366 2.77139e-05 Force max component initial, final = 0.709909 2.50073e-05 Final line search alpha, max atom move = 1 2.50073e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19125 | 0.19125 | 0.19125 | 0.0 | 78.47 Neigh | 0.020582 | 0.020582 | 0.020582 | 0.0 | 8.44 Comm | 0.0084713 | 0.0084713 | 0.0084713 | 0.0 | 3.48 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.12 Other | | 0.02306 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13213 ave 13213 max 13213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13213 Ave neighs/atom = 113.905 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699105 -393.09369 -393.09369 -143.15923 -68.497045 85.042533 -446.02318 -393.09369 0 699200 -393.09638 -393.09638 3.4645695 -4.6002456 9.5979342 5.3960199 -393.09638 0 699300 -393.09639 -393.09639 -0.1411269 -0.17394995 -0.24645949 -0.0029712726 -393.09639 0 699400 -393.09639 -393.09639 0.001356013 0.022216315 -0.060263523 0.042115247 -393.09639 0 699500 -393.09639 -393.09639 0.00044218744 0.0011359158 0.0067057687 -0.0065151222 -393.09639 0 699600 -393.09639 -393.09639 -2.1070093e-06 5.4500139e-07 1.0854568e-07 -6.9745751e-06 -393.09639 0 699659 -393.09639 -393.09639 1.2467115e-08 8.8645629e-09 2.1146177e-08 7.3906054e-09 -393.09639 0 Loop time of 0.376564 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.093690628 -393.096393315 -393.096393315 Force two-norm initial, final = 0.574958 6.33707e-11 Force max component initial, final = 0.536574 2.54307e-11 Final line search alpha, max atom move = 1 2.54307e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30322 | 0.30322 | 0.30322 | 0.0 | 80.52 Neigh | 0.021168 | 0.021168 | 0.021168 | 0.0 | 5.62 Comm | 0.013128 | 0.013128 | 0.013128 | 0.0 | 3.49 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.13 Other | | 0.03847 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13213 ave 13213 max 13213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13213 Ave neighs/atom = 113.905 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699659 -393.13924 -393.13924 -89.569189 -107.48594 127.28496 -288.50659 -393.13924 0 699700 -393.14043 -393.14043 34.903274 39.496148 33.357121 31.856553 -393.14043 0 699800 -393.14048 -393.14048 -0.12550343 -0.22771467 0.17725297 -0.32604857 -393.14048 0 699900 -393.14048 -393.14048 -0.41223975 -0.031675465 -0.68879059 -0.51625321 -393.14048 0 700000 -393.14048 -393.14048 -0.1998236 -0.12270347 -0.59053084 0.11376352 -393.14048 0 700100 -393.14048 -393.14048 -0.0002927578 0.064031425 -0.014185272 -0.050724427 -393.14048 0 700200 -393.14048 -393.14048 0.002384495 0.008314837 0.077453211 -0.078614563 -393.14048 0 700300 -393.14048 -393.14048 0.0097274593 -0.02404584 0.006496269 0.046731949 -393.14048 0 700400 -393.14048 -393.14048 0.019127604 0.02139447 0.017151119 0.018837222 -393.14048 0 700500 -393.14048 -393.14048 1.2658832e-06 2.3057378e-06 1.3921189e-06 9.9792824e-08 -393.14048 0 700586 -393.14048 -393.14048 -5.5063037e-08 -5.8305792e-08 -5.5308377e-08 -5.1574941e-08 -393.14048 0 Loop time of 0.59683 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.139237394 -393.140478163 -393.140478163 Force two-norm initial, final = 0.41536 1.30661e-10 Force max component initial, final = 0.347012 7.01266e-11 Final line search alpha, max atom move = 1 7.01266e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49716 | 0.49716 | 0.49716 | 0.0 | 83.30 Neigh | 0.015878 | 0.015878 | 0.015878 | 0.0 | 2.66 Comm | 0.019712 | 0.019712 | 0.019712 | 0.0 | 3.30 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.15 Other | | 0.06306 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700586 -393.16294 -393.16294 -41.034961 -146.14608 165.14325 -142.10205 -393.16294 0 700600 -393.16326 -393.16326 -22.731727 -30.228779 0.14345887 -38.109861 -393.16326 0 700700 -393.1633 -393.1633 0.7846016 1.4070314 -0.57513388 1.5219073 -393.1633 0 700800 -393.1633 -393.1633 0.50490256 1.1564865 0.48952734 -0.13130616 -393.1633 0 700900 -393.1633 -393.1633 0.30730236 0.4791379 0.5563286 -0.11355942 -393.1633 0 701000 -393.1633 -393.1633 0.00053922845 -0.00028282918 0.0037931175 -0.001892603 -393.1633 0 701100 -393.1633 -393.1633 0.003092081 0.003907171 0.0018109869 0.0035580851 -393.1633 0 701200 -393.1633 -393.1633 6.2556121e-05 4.3918389e-05 8.7382817e-05 5.6367155e-05 -393.1633 0 701300 -393.1633 -393.1633 -2.5094482e-06 -4.691448e-06 -6.6858077e-07 -2.1683157e-06 -393.1633 0 701398 -393.1633 -393.1633 -3.9860098e-08 -3.7524714e-08 -7.9731714e-08 -2.3238652e-09 -393.1633 0 Loop time of 0.531135 on 1 procs for 812 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 = -393.162943648 -393.16329915 -393.16329915 Force two-norm initial, final = 0.320412 1.062e-10 Force max component initial, final = 0.198609 9.58587e-11 Final line search alpha, max atom move = 1 9.58587e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44382 | 0.44382 | 0.44382 | 0.0 | 83.56 Neigh | 0.013447 | 0.013447 | 0.013447 | 0.0 | 2.53 Comm | 0.017547 | 0.017547 | 0.017547 | 0.0 | 3.30 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.14 Other | | 0.05542 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701398 -393.16564 -393.16564 9.1379782 -167.9692 198.32362 -2.9404911 -393.16564 0 701400 -393.1657 -393.1657 -0.95391664 8.1251877 -13.582556 2.5956185 -393.1657 0 701500 -393.16572 -393.16572 0.035296494 0.26887373 -0.00045706483 -0.16252718 -393.16572 0 701600 -393.16572 -393.16572 -0.077988026 -0.09039126 -0.11718878 -0.026384039 -393.16572 0 701700 -393.16572 -393.16572 -0.097156106 -0.09452596 -0.066991615 -0.12995074 -393.16572 0 701800 -393.16572 -393.16572 -0.029721995 -0.046971387 -0.0057139662 -0.036480633 -393.16572 0 701900 -393.16572 -393.16572 5.9891562e-05 7.6893058e-05 0.00012966091 -2.6879283e-05 -393.16572 0 702000 -393.16572 -393.16572 1.2673464e-06 1.5635998e-06 8.8484345e-07 1.3535961e-06 -393.16572 0 702079 -393.16572 -393.16572 3.1333024e-08 5.6313777e-08 -2.3315448e-09 4.0016841e-08 -393.16572 0 Loop time of 0.445156 on 1 procs for 681 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.165642407 -393.165721867 -393.165721867 Force two-norm initial, final = 0.312865 8.38001e-11 Force max component initial, final = 0.238501 6.77411e-11 Final line search alpha, max atom move = 1 6.77411e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3788 | 0.3788 | 0.3788 | 0.0 | 85.09 Neigh | 0.0034559 | 0.0034559 | 0.0034559 | 0.0 | 0.78 Comm | 0.014249 | 0.014249 | 0.014249 | 0.0 | 3.20 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.14 Other | | 0.04792 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702079 -393.15058 -393.15058 33.402205 -210.66163 203.44334 107.42491 -393.15058 0 702100 -393.15081 -393.15081 -18.836852 -10.90991 -6.6798521 -38.920794 -393.15081 0 702200 -393.15083 -393.15083 0.38585917 0.38036089 -0.98687651 1.7640931 -393.15083 0 702300 -393.15083 -393.15083 -0.043734188 -0.075432892 -0.049186149 -0.0065835236 -393.15083 0 702400 -393.15083 -393.15083 -0.099062133 -0.19702376 -0.080421242 -0.019741394 -393.15083 0 702500 -393.15083 -393.15083 -0.019984123 0.0013137259 -0.038259687 -0.023006408 -393.15083 0 702600 -393.15083 -393.15083 -1.1031075e-07 -2.375494e-06 2.1110013e-06 -6.6439558e-08 -393.15083 0 702700 -393.15083 -393.15083 -3.0376e-08 -3.2980782e-07 1.6980022e-07 6.8879594e-08 -393.15083 0 702723 -393.15083 -393.15083 2.1488644e-09 2.5871632e-08 1.3355403e-09 -2.0760579e-08 -393.15083 0 Loop time of 0.406347 on 1 procs for 644 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 = -393.150582297 -393.150828428 -393.150828428 Force two-norm initial, final = 0.377474 4.17733e-11 Force max component initial, final = 0.253341 3.11249e-11 Final line search alpha, max atom move = 1 3.11249e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33908 | 0.33908 | 0.33908 | 0.0 | 83.45 Neigh | 0.010945 | 0.010945 | 0.010945 | 0.0 | 2.69 Comm | 0.013391 | 0.013391 | 0.013391 | 0.0 | 3.30 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.13 Other | | 0.04226 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702723 -393.12277 -393.12277 43.391199 -239.56012 189.68111 180.05261 -393.12277 0 702800 -393.12328 -393.12328 1.9017733 4.168545 -4.8433642 6.380139 -393.12328 0 702900 -393.12329 -393.12329 0.031061263 0.094054499 -0.065255816 0.064385107 -393.12329 0 703000 -393.12329 -393.12329 0.22952143 0.13706264 0.38313425 0.16836739 -393.12329 0 703100 -393.12329 -393.12329 -7.8998621e-05 -8.624139e-05 -8.7469353e-05 -6.3285119e-05 -393.12329 0 703200 -393.12329 -393.12329 -1.0843025e-08 1.9218337e-07 -1.8417697e-07 -4.0535482e-08 -393.12329 0 703300 -393.12329 -393.12329 -1.1951217e-07 6.2756668e-08 -2.2493578e-07 -1.9635738e-07 -393.12329 0 703391 -393.12329 -393.12329 4.6322776e-08 7.4948602e-08 -8.7592054e-09 7.2778932e-08 -393.12329 0 Loop time of 0.451985 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.122773018 -393.123290754 -393.123290754 Force two-norm initial, final = 0.431864 1.27007e-10 Force max component initial, final = 0.288106 9.01739e-11 Final line search alpha, max atom move = 1 9.01739e-11 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37423 | 0.37423 | 0.37423 | 0.0 | 82.80 Neigh | 0.014172 | 0.014172 | 0.014172 | 0.0 | 3.14 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 3.32 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.13 Other | | 0.04789 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703391 -393.08785 -393.08785 66.438288 -207.22322 177.74058 228.79751 -393.08785 0 703400 -393.08844 -393.08844 -50.435191 -21.555187 -19.821057 -109.92933 -393.08844 0 703500 -393.0886 -393.0886 -1.6362104 -0.30375939 -2.8998804 -1.7049913 -393.0886 0 703600 -393.0886 -393.0886 -1.387224 -0.64506956 -2.3234554 -1.1931472 -393.0886 0 703700 -393.0886 -393.0886 -0.93001528 -0.49990568 -0.93557178 -1.3545684 -393.0886 0 703800 -393.0886 -393.0886 -0.029047147 0.13078717 -0.028835728 -0.18909289 -393.0886 0 703900 -393.0886 -393.0886 0.0031734746 0.0016540907 0.00055758359 0.0073087496 -393.0886 0 703993 -393.0886 -393.0886 1.6480468e-05 2.5774239e-05 6.7916599e-06 1.6875503e-05 -393.0886 0 Loop time of 0.377756 on 1 procs for 602 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.087850314 -393.088599868 -393.088599868 Force two-norm initial, final = 0.43679 4.79207e-08 Force max component initial, final = 0.275176 3.1011e-08 Final line search alpha, max atom move = 1 3.1011e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31268 | 0.31268 | 0.31268 | 0.0 | 82.77 Neigh | 0.012935 | 0.012935 | 0.012935 | 0.0 | 3.42 Comm | 0.012673 | 0.012673 | 0.012673 | 0.0 | 3.35 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.14 Other | | 0.03881 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13189 ave 13189 max 13189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13189 Ave neighs/atom = 113.698 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703993 -393.05201 -393.05201 93.044777 -126.37253 159.53422 245.97264 -393.05201 0 704000 -393.05263 -393.05263 18.059445 15.050666 30.802518 8.3251507 -393.05263 0 704100 -393.05284 -393.05284 0.22545722 -0.10782284 0.19255876 0.59163573 -393.05284 0 704200 -393.05284 -393.05284 0.043503675 0.050459653 0.13458818 -0.054536811 -393.05284 0 704300 -393.05284 -393.05284 -0.011734066 -0.027690667 0.0075192313 -0.015030762 -393.05284 0 704400 -393.05284 -393.05284 -0.0093041268 0.0019279435 -0.054073663 0.02423334 -393.05284 0 704500 -393.05284 -393.05284 -1.0931367e-05 0.00013954276 -8.3135883e-05 -8.9200982e-05 -393.05284 0 704525 -393.05284 -393.05284 9.0780836e-06 1.7792381e-05 -2.4863075e-06 1.1928178e-05 -393.05284 0 Loop time of 0.33736 on 1 procs for 532 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.0520053 -393.052835443 -393.052835443 Force two-norm initial, final = 0.394957 3.08689e-08 Force max component initial, final = 0.295857 2.14076e-08 Final line search alpha, max atom move = 1 2.14076e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2763 | 0.2763 | 0.2763 | 0.0 | 81.90 Neigh | 0.0152 | 0.0152 | 0.0152 | 0.0 | 4.51 Comm | 0.011529 | 0.011529 | 0.011529 | 0.0 | 3.42 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.13 Other | | 0.03379 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13181 ave 13181 max 13181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13181 Ave neighs/atom = 113.629 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704525 -393.02038 -393.02038 96.825313 -60.576289 131.58626 219.46596 -393.02038 0 704600 -393.02105 -393.02105 0.88975876 -0.20556785 2.5264914 0.34835272 -393.02105 0 704700 -393.02106 -393.02106 -0.74412058 -1.233858 -0.58642015 -0.41208354 -393.02106 0 704800 -393.02106 -393.02106 -0.077928926 -0.13441107 -0.00042429209 -0.098951414 -393.02106 0 704900 -393.02106 -393.02106 -0.003294428 -0.033003237 0.040334826 -0.017214873 -393.02106 0 705000 -393.02106 -393.02106 -0.00013499604 -6.4645258e-05 -4.5816554e-05 -0.0002945263 -393.02106 0 705100 -393.02106 -393.02106 7.1443852e-06 9.6368358e-06 9.3088367e-06 2.487483e-06 -393.02106 0 705147 -393.02106 -393.02106 2.7598633e-08 -2.377644e-07 -6.6883216e-07 9.8939246e-07 -393.02106 0 Loop time of 0.392529 on 1 procs for 622 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 = -393.020376028 -393.021059991 -393.021059991 Force two-norm initial, final = 0.327698 1.52152e-09 Force max component initial, final = 0.264006 1.19016e-09 Final line search alpha, max atom move = 1 1.19016e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32595 | 0.32595 | 0.32595 | 0.0 | 83.04 Neigh | 0.012323 | 0.012323 | 0.012323 | 0.0 | 3.14 Comm | 0.013059 | 0.013059 | 0.013059 | 0.0 | 3.33 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.14 Other | | 0.04053 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13079 Ave neighs/atom = 112.75 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705147 -392.99575 -392.99575 76.767339 -34.264849 96.959086 167.60778 -392.99575 0 705200 -392.99616 -392.99616 2.0010545 -0.37540258 14.113486 -7.7349203 -392.99616 0 705300 -392.99617 -392.99617 -0.02123299 -0.023009187 -0.018978063 -0.021711722 -392.99617 0 705400 -392.99617 -392.99617 -0.00061962012 -0.0044121412 -0.0019485732 0.004501854 -392.99617 0 705454 -392.99617 -392.99617 -0.00080373369 -0.0007235427 -0.00096408704 -0.00072357131 -392.99617 0 Loop time of 0.221154 on 1 procs for 307 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 = -392.995745102 -392.996166244 -392.996166244 Force two-norm initial, final = 0.24603 2.00577e-06 Force max component initial, final = 0.201649 1.15996e-06 Final line search alpha, max atom move = 1 1.15996e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17646 | 0.17646 | 0.17646 | 0.0 | 79.79 Neigh | 0.013287 | 0.013287 | 0.013287 | 0.0 | 6.01 Comm | 0.0077012 | 0.0077012 | 0.0077012 | 0.0 | 3.48 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.14 Other | | 0.02334 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12952 Ave neighs/atom = 111.655 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705454 -392.97897 -392.97897 43.613873 -34.308353 59.659002 105.49097 -392.97897 0 705500 -392.97914 -392.97914 0.3870926 1.4851241 -1.9507349 1.6268886 -392.97914 0 705600 -392.97915 -392.97915 -0.023629698 -0.044032872 0.06051522 -0.08737144 -392.97915 0 705700 -392.97915 -392.97915 0.037249008 -0.029109596 0.081283824 0.059572794 -392.97915 0 705800 -392.97915 -392.97915 -0.0037306109 0.0021550804 -0.00013434964 -0.013212564 -392.97915 0 705900 -392.97915 -392.97915 -5.2724824e-05 7.9885862e-05 -0.00018003442 -5.8025917e-05 -392.97915 0 705997 -392.97915 -392.97915 1.1003911e-05 1.1100871e-05 1.0042476e-05 1.1868385e-05 -392.97915 0 Loop time of 0.35214 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.978973946 -392.979148767 -392.979148767 Force two-norm initial, final = 0.157603 3.17251e-08 Force max component initial, final = 0.126929 1.42801e-08 Final line search alpha, max atom move = 1 1.42801e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29615 | 0.29615 | 0.29615 | 0.0 | 84.10 Neigh | 0.0064189 | 0.0064189 | 0.0064189 | 0.0 | 1.82 Comm | 0.011528 | 0.011528 | 0.011528 | 0.0 | 3.27 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.12 Other | | 0.03751 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12952 Ave neighs/atom = 111.655 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705997 -392.97016 -392.97016 14.446878 -24.486476 23.651556 44.175554 -392.97016 0 706000 -392.97016 -392.97016 15.277387 8.2307328 1.9257433 35.675685 -392.97016 0 706100 -392.97019 -392.97019 0.015369958 -0.2979374 0.85704817 -0.5130009 -392.97019 0 706200 -392.97019 -392.97019 0.02694199 0.043665365 0.083667191 -0.046506587 -392.97019 0 706300 -392.97019 -392.97019 1.5191603e-05 -0.0019609571 -0.004926125 0.0069326569 -392.97019 0 706400 -392.97019 -392.97019 -8.0632954e-08 1.1020032e-05 -1.2048227e-05 7.8629603e-07 -392.97019 0 706500 -392.97019 -392.97019 2.6302207e-08 1.0341851e-07 1.9712927e-08 -4.4224816e-08 -392.97019 0 706513 -392.97019 -392.97019 -3.9554683e-09 -1.7743964e-08 7.3515476e-10 5.1424044e-09 -392.97019 0 Loop time of 0.315681 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.970158062 -392.970190722 -392.970190722 Force two-norm initial, final = 0.069585 2.35697e-11 Force max component initial, final = 0.0531563 2.13524e-11 Final line search alpha, max atom move = 1 2.13524e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26765 | 0.26765 | 0.26765 | 0.0 | 84.78 Neigh | 0.004087 | 0.004087 | 0.004087 | 0.0 | 1.29 Comm | 0.010216 | 0.010216 | 0.010216 | 0.0 | 3.24 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.13 Other | | 0.03321 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706513 -392.96941 -392.96941 -5.0966502 7.6690904 -10.803379 -12.155662 -392.96941 0 706600 -392.96942 -392.96942 -0.7459242 -1.0499394 -0.70359386 -0.48423937 -392.96942 0 706700 -392.96942 -392.96942 0.068028266 0.074311241 -0.24473298 0.37450654 -392.96942 0 706800 -392.96942 -392.96942 0.13760494 0.13367003 0.11604884 0.16309594 -392.96942 0 706900 -392.96942 -392.96942 -0.032481094 -0.023401381 0.063798327 -0.13784023 -392.96942 0 706986 -392.96942 -392.96942 -0.0010392672 -0.00014035615 -0.0018419349 -0.0011355104 -392.96942 0 Loop time of 0.317511 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 = -392.96941246 -392.9694197 -392.9694197 Force two-norm initial, final = 0.0235588 2.76446e-06 Force max component initial, final = 0.0146272 2.21644e-06 Final line search alpha, max atom move = 1 2.21644e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26959 | 0.26959 | 0.26959 | 0.0 | 84.91 Neigh | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.56 Comm | 0.010369 | 0.010369 | 0.010369 | 0.0 | 3.27 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.14 Other | | 0.03526 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706986 -392.97691 -392.97691 -29.120516 27.60203 -45.286354 -69.677223 -392.97691 0 707000 -392.97699 -392.97699 -8.3889953 -3.0591473 -3.5707498 -18.537089 -392.97699 0 707100 -392.97701 -392.97701 -0.11120072 -0.27363966 -0.60505583 0.54509334 -392.97701 0 707200 -392.97701 -392.97701 0.16726786 0.19859153 0.10517295 0.19803909 -392.97701 0 707300 -392.97701 -392.97701 0.11366942 0.045728422 0.13710852 0.15817132 -392.97701 0 707400 -392.97701 -392.97701 0.0027900394 0.033921891 -0.021734295 -0.0038174778 -392.97701 0 707467 -392.97701 -392.97701 -0.00026852671 0.0014278168 0.0019077753 -0.0041411722 -392.97701 0 Loop time of 0.321925 on 1 procs for 481 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.976908644 -392.97700602 -392.97700602 Force two-norm initial, final = 0.110129 5.78916e-06 Force max component initial, final = 0.0838434 4.98318e-06 Final line search alpha, max atom move = 1 4.98318e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26437 | 0.26437 | 0.26437 | 0.0 | 82.12 Neigh | 0.011904 | 0.011904 | 0.011904 | 0.0 | 3.70 Comm | 0.010943 | 0.010943 | 0.010943 | 0.0 | 3.40 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.14 Other | | 0.03416 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707467 -392.99282 -392.99282 -59.098042 29.856471 -80.27619 -126.87441 -392.99282 0 707500 -392.99311 -392.99311 -4.1031561 -25.757004 18.602477 -5.1549413 -392.99311 0 707600 -392.99313 -392.99313 -0.02367249 0.39065317 -0.10063414 -0.3610365 -392.99313 0 707700 -392.99313 -392.99313 -0.11440215 0.035315092 -0.20098554 -0.17753599 -392.99313 0 707800 -392.99313 -392.99313 -0.38991924 -0.71212148 -0.41952009 -0.038116168 -392.99313 0 707900 -392.99313 -392.99313 0.00016418972 0.00027612242 -0.00048651766 0.00070296441 -392.99313 0 708000 -392.99313 -392.99313 2.2260883e-05 2.0714506e-05 2.4480124e-05 2.158802e-05 -392.99313 0 708100 -392.99313 -392.99313 8.4296201e-09 -6.60456e-08 -7.3547636e-08 1.648821e-07 -392.99313 0 708200 -392.99313 -392.99313 -1.4450059e-08 -1.6874684e-08 -1.2946845e-08 -1.352865e-08 -392.99313 0 708215 -392.99313 -392.99313 5.1903489e-09 1.1085583e-09 1.8502931e-08 -4.0404429e-09 -392.99313 0 Loop time of 0.470186 on 1 procs for 748 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 = -392.99282465 -392.993129115 -392.993129115 Force two-norm initial, final = 0.192415 2.33025e-11 Force max component initial, final = 0.152662 2.22626e-11 Final line search alpha, max atom move = 1 2.22626e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39109 | 0.39109 | 0.39109 | 0.0 | 83.18 Neigh | 0.013257 | 0.013257 | 0.013257 | 0.0 | 2.82 Comm | 0.015631 | 0.015631 | 0.015631 | 0.0 | 3.32 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.14 Other | | 0.04942 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12968 ave 12968 max 12968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12968 Ave neighs/atom = 111.793 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708215 -393.01691 -393.01691 -81.002517 42.92148 -113.56634 -172.36269 -393.01691 0 708300 -393.01746 -393.01746 -10.938202 -19.696874 6.1825448 -19.300276 -393.01746 0 708400 -393.01747 -393.01747 0.24618792 1.1872 0.35967532 -0.80831154 -393.01747 0 708500 -393.01747 -393.01747 0.49628562 0.88105536 -0.13247918 0.74028068 -393.01747 0 708600 -393.01747 -393.01747 -0.0030893581 -0.082539665 0.044684282 0.028587309 -393.01747 0 708700 -393.01747 -393.01747 0.00017649847 0.0009781465 -0.00092905536 0.00048040427 -393.01747 0 708758 -393.01747 -393.01747 9.4168129e-05 8.058634e-05 0.00010388754 9.8030512e-05 -393.01747 0 Loop time of 0.372571 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.01690849 -393.017468261 -393.017468261 Force two-norm initial, final = 0.264436 2.09688e-07 Force max component initial, final = 0.207377 1.24983e-07 Final line search alpha, max atom move = 1 1.24983e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29676 | 0.29676 | 0.29676 | 0.0 | 79.65 Neigh | 0.023963 | 0.023963 | 0.023963 | 0.0 | 6.43 Comm | 0.013096 | 0.013096 | 0.013096 | 0.0 | 3.51 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.13 Other | | 0.03817 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708758 -393.04728 -393.04728 -79.148663 95.290943 -141.04163 -191.6953 -393.04728 0 708800 -393.04796 -393.04796 -9.1131345 -5.8360523 -6.7080114 -14.79534 -393.04796 0 708900 -393.048 -393.048 -0.032765065 0.066985583 0.088691462 -0.25397224 -393.048 0 709000 -393.048 -393.048 -0.040047873 -0.057421831 -0.035719608 -0.027002181 -393.048 0 709100 -393.048 -393.048 -0.069712119 -0.078882772 -0.028234781 -0.1020188 -393.048 0 709200 -393.048 -393.048 -0.0083005164 -0.0075993966 -0.008908317 -0.0083938355 -393.048 0 709300 -393.048 -393.048 -0.0011607296 -0.0042586018 0.0052779481 -0.004501535 -393.048 0 709400 -393.048 -393.048 -0.00040428945 -0.0010360911 0.0006278246 -0.00080460184 -393.048 0 709500 -393.048 -393.048 -2.4221077e-05 -2.4487269e-05 -2.2976925e-05 -2.5199035e-05 -393.048 0 709587 -393.048 -393.048 -2.8715981e-08 -6.7321389e-08 1.1725474e-08 -3.0552029e-08 -393.048 0 Loop time of 0.561505 on 1 procs for 829 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 = -393.047283978 -393.04800088 -393.04800088 Force two-norm initial, final = 0.319633 9.18821e-11 Force max component initial, final = 0.230608 8.09636e-11 Final line search alpha, max atom move = 1 8.09636e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46053 | 0.46053 | 0.46053 | 0.0 | 82.02 Neigh | 0.021218 | 0.021218 | 0.021218 | 0.0 | 3.78 Comm | 0.019224 | 0.019224 | 0.019224 | 0.0 | 3.42 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.14 Other | | 0.05963 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709587 -393.0797 -393.0797 -54.613215 177.0618 -160.68801 -180.21343 -393.0797 0 709600 -393.08029 -393.08029 32.146554 61.595681 53.934992 -19.091013 -393.08029 0 709700 -393.08039 -393.08039 3.1831952 -0.42348954 6.7868342 3.1862409 -393.08039 0 709800 -393.08039 -393.08039 0.56311224 0.17995238 0.70611828 0.80326606 -393.08039 0 709900 -393.08039 -393.08039 0.10702236 0.20119944 0.0035568572 0.11631078 -393.08039 0 710000 -393.08039 -393.08039 0.00080488261 -0.0085261536 0.0064437333 0.0044970681 -393.08039 0 710099 -393.08039 -393.08039 -2.1550918e-06 -2.8214352e-06 -6.3462715e-06 2.7024312e-06 -393.08039 0 Loop time of 0.32914 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.07969973 -393.080389329 -393.080389329 Force two-norm initial, final = 0.369139 4.00331e-08 Force max component initial, final = 0.216768 8.85005e-09 Final line search alpha, max atom move = 1 8.85005e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27086 | 0.27086 | 0.27086 | 0.0 | 82.29 Neigh | 0.012392 | 0.012392 | 0.012392 | 0.0 | 3.77 Comm | 0.011091 | 0.011091 | 0.011091 | 0.0 | 3.37 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.13 Other | | 0.03427 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710099 -393.10828 -393.10828 -29.656145 236.63312 -173.92181 -151.67974 -393.10828 0 710100 -393.10838 -393.10838 62.35989 73.24309 31.953599 81.88298 -393.10838 0 710200 -393.10881 -393.10881 -0.44527207 -0.69010491 -0.65371657 0.00800527 -393.10881 0 710300 -393.10881 -393.10881 -0.0062872903 -0.074583955 0.085101455 -0.029379371 -393.10881 0 710400 -393.10881 -393.10881 0.015711187 -0.041784062 0.013276931 0.07564069 -393.10881 0 710478 -393.10881 -393.10881 -0.00014104799 -0.00098354354 0.0032329936 -0.002672594 -393.10881 0 Loop time of 0.247556 on 1 procs for 379 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.108279994 -393.108813056 -393.108813056 Force two-norm initial, final = 0.403299 7.66733e-06 Force max component initial, final = 0.284606 3.88915e-06 Final line search alpha, max atom move = 1 3.88915e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20093 | 0.20093 | 0.20093 | 0.0 | 81.16 Neigh | 0.011955 | 0.011955 | 0.011955 | 0.0 | 4.83 Comm | 0.0085795 | 0.0085795 | 0.0085795 | 0.0 | 3.47 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.12 Other | | 0.02572 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13227 ave 13227 max 13227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13227 Ave neighs/atom = 114.026 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710478 -393.12747 -393.12747 -28.661304 222.45377 -190.94092 -117.49677 -393.12747 0 710500 -393.12777 -393.12777 -33.89252 -34.791239 -14.871873 -52.014447 -393.12777 0 710600 -393.1278 -393.1278 0.416037 -1.0025823 1.6644309 0.58626241 -393.1278 0 710700 -393.1278 -393.1278 -0.016623925 -0.016806758 -0.0094145578 -0.023650461 -393.1278 0 710800 -393.1278 -393.1278 0.00026090573 2.9632211e-05 -0.00010348875 0.00085657374 -393.1278 0 710852 -393.1278 -393.1278 1.2548593e-06 -0.00027548013 -3.6426812e-05 0.00031567151 -393.1278 0 Loop time of 0.231781 on 1 procs for 374 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.127471464 -393.127800075 -393.127800075 Force two-norm initial, final = 0.383012 5.08804e-07 Force max component initial, final = 0.267538 3.79679e-07 Final line search alpha, max atom move = 1 3.79679e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18807 | 0.18807 | 0.18807 | 0.0 | 81.14 Neigh | 0.011876 | 0.011876 | 0.011876 | 0.0 | 5.12 Comm | 0.0080454 | 0.0080454 | 0.0080454 | 0.0 | 3.47 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.13 Other | | 0.02342 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710852 -393.1323 -393.1323 -27.012081 176.54386 -201.63269 -55.947408 -393.1323 0 710900 -393.13241 -393.13241 -2.4272985 -2.0784269 -0.15439127 -5.0490774 -393.13241 0 711000 -393.13241 -393.13241 0.11537976 0.78068355 -0.65695502 0.22241076 -393.13241 0 711100 -393.13241 -393.13241 0.094509868 0.12454847 0.087467236 0.071513895 -393.13241 0 711200 -393.13241 -393.13241 5.4827048e-05 0.00035724663 7.5797128e-05 -0.00026856261 -393.13241 0 711236 -393.13241 -393.13241 8.793888e-05 -0.00035244557 0.00053213113 8.4131081e-05 -393.13241 0 Loop time of 0.236467 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.132298459 -393.132411939 -393.132411939 Force two-norm initial, final = 0.329885 7.76384e-07 Force max component initial, final = 0.242485 6.40103e-07 Final line search alpha, max atom move = 1 6.40103e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19879 | 0.19879 | 0.19879 | 0.0 | 84.07 Neigh | 0.0043275 | 0.0043275 | 0.0043275 | 0.0 | 1.83 Comm | 0.0077703 | 0.0077703 | 0.0077703 | 0.0 | 3.29 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.14 Other | | 0.02517 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711236 -393.11876 -393.11876 7.1608923 149.28916 -185.82933 58.02285 -393.11876 0 711300 -393.11891 -393.11891 -1.1417693 -0.95210429 -1.6682505 -0.80495325 -393.11891 0 711400 -393.11891 -393.11891 -1.3439968 -0.63406356 -2.1077968 -1.2901299 -393.11891 0 711500 -393.11892 -393.11892 -1.0058137 -0.74488431 -1.6242671 -0.6482897 -393.11892 0 711600 -393.11892 -393.11892 0.87128242 2.8730079 -1.2313075 0.97214686 -393.11892 0 711700 -393.11892 -393.11892 0.16680385 0.4113025 0.15251739 -0.063408344 -393.11892 0 711800 -393.11892 -393.11892 0.17750606 -0.044142355 0.26597593 0.31068461 -393.11892 0 711900 -393.11892 -393.11892 0.096164041 0.2990243 -0.028269723 0.017737542 -393.11892 0 712000 -393.11892 -393.11892 0.011879951 -0.12672436 -0.00080270534 0.16316692 -393.11892 0 712100 -393.11892 -393.11892 8.4219996e-05 -0.00011975159 0.00019181263 0.00018059895 -393.11892 0 712200 -393.11892 -393.11892 7.1107506e-07 7.9970664e-07 6.6107072e-07 6.7244781e-07 -393.11892 0 712300 -393.11892 -393.11892 3.199402e-09 -2.9394737e-09 9.0187968e-09 3.5188827e-09 -393.11892 0 712307 -393.11892 -393.11892 -2.474342e-08 5.0170334e-08 -8.5065201e-08 -3.9335394e-08 -393.11892 0 Loop time of 0.689126 on 1 procs for 1071 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.118760192 -393.118916607 -393.118916607 Force two-norm initial, final = 0.297058 1.35041e-10 Force max component initial, final = 0.223471 1.02326e-10 Final line search alpha, max atom move = 1 1.02326e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57987 | 0.57987 | 0.57987 | 0.0 | 84.15 Neigh | 0.0093577 | 0.0093577 | 0.0093577 | 0.0 | 1.36 Comm | 0.022905 | 0.022905 | 0.022905 | 0.0 | 3.32 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.03 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.14 Other | | 0.0758 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13235 ave 13235 max 13235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13235 Ave neighs/atom = 114.095 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712307 -393.08459 -393.08459 62.045137 126.33353 -152.96853 212.77041 -393.08459 0 712400 -393.08543 -393.08543 -0.0071169182 1.0541297 3.9996447 -5.0751252 -393.08543 0 712500 -393.08544 -393.08544 -0.58521821 -0.27893571 -0.41120639 -1.0655125 -393.08544 0 712600 -393.08544 -393.08544 -0.69194356 -1.6831042 0.5004678 -0.89319431 -393.08544 0 712700 -393.08544 -393.08544 0.50589931 0.53480017 0.50826328 0.47463448 -393.08544 0 712800 -393.08544 -393.08544 -0.0016893689 0.0023957911 -0.0089628621 0.0014989643 -393.08544 0 712900 -393.08544 -393.08544 -0.0020067861 -0.0018023942 -0.0023264299 -0.001891534 -393.08544 0 712970 -393.08544 -393.08544 -0.00016955245 0.00010795067 -4.8174094e-05 -0.00056843392 -393.08544 0 Loop time of 0.417708 on 1 procs for 663 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.084594326 -393.085436763 -393.085436763 Force two-norm initial, final = 0.361828 1.73238e-06 Force max component initial, final = 0.255873 6.83508e-07 Final line search alpha, max atom move = 1 6.83508e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33907 | 0.33907 | 0.33907 | 0.0 | 81.17 Neigh | 0.019521 | 0.019521 | 0.019521 | 0.0 | 4.67 Comm | 0.014604 | 0.014604 | 0.014604 | 0.0 | 3.50 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.14 Other | | 0.04383 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712970 -393.03059 -393.03059 113.57464 82.179889 -118.5683 377.11234 -393.03059 0 713000 -393.03266 -393.03266 -49.630251 -10.852891 -73.724273 -64.313591 -393.03266 0 713100 -393.03279 -393.03279 -5.9900073 -3.6909623 1.2099413 -15.489001 -393.03279 0 713200 -393.03279 -393.03279 -1.7373006 -3.1935258 -1.4570674 -0.56130876 -393.03279 0 713300 -393.03279 -393.03279 -0.12629058 1.5696979 -0.57393323 -1.3746365 -393.03279 0 713400 -393.03279 -393.03279 0.45806972 0.8107818 0.60498988 -0.041562523 -393.03279 0 713500 -393.03279 -393.03279 0.014368489 0.032049919 -0.00061355563 0.011669102 -393.03279 0 713600 -393.03279 -393.03279 0.022264551 0.037965544 0.034560207 -0.0057320979 -393.03279 0 713700 -393.03279 -393.03279 0.0058431703 -0.00046160329 0.030672484 -0.012681369 -393.03279 0 713800 -393.03279 -393.03279 0.0028739524 0.0020610664 0.0034470821 0.0031137087 -393.03279 0 713900 -393.03279 -393.03279 0.000706081 0.00095155681 0.00041863075 0.00074805544 -393.03279 0 713935 -393.03279 -393.03279 -0.00010699106 0.00047952349 -0.00081858502 1.8088358e-05 -393.03279 0 Loop time of 0.623564 on 1 procs for 965 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.030594284 -393.032793921 -393.032793921 Force two-norm initial, final = 0.508293 1.52318e-06 Force max component initial, final = 0.453551 9.84849e-07 Final line search alpha, max atom move = 1 9.84849e-07 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51079 | 0.51079 | 0.51079 | 0.0 | 81.91 Neigh | 0.022638 | 0.022638 | 0.022638 | 0.0 | 3.63 Comm | 0.021674 | 0.021674 | 0.021674 | 0.0 | 3.48 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.14 Other | | 0.0674 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713935 -392.96115 -392.96115 174.47953 55.968085 -71.344223 538.81473 -392.96115 0 714000 -392.96505 -392.96505 4.1575712 6.0503772 3.5467474 2.8755889 -392.96505 0 714100 -392.96516 -392.96516 -0.67097197 -0.74474428 -0.97423048 -0.29394113 -392.96516 0 714200 -392.96516 -392.96516 0.0532032 0.69192718 0.6005614 -1.132879 -392.96516 0 714300 -392.96516 -392.96516 -0.18229136 -1.4510639 0.63454267 0.26964711 -392.96516 0 714400 -392.96516 -392.96516 -0.10760063 -0.041581627 -0.10320122 -0.17801903 -392.96516 0 714500 -392.96516 -392.96516 0.13896669 0.15204369 0.058333648 0.20652272 -392.96516 0 714600 -392.96516 -392.96516 0.033909672 -0.018259623 0.033030599 0.08695804 -392.96516 0 714700 -392.96516 -392.96516 0.11751071 0.10709722 0.11785218 0.12758273 -392.96516 0 714800 -392.96516 -392.96516 -5.4839994e-05 -5.3195019e-05 -8.1993673e-05 -2.9331289e-05 -392.96516 0 714837 -392.96516 -392.96516 7.87013e-05 0.0001865673 -6.629848e-05 0.00011583508 -392.96516 0 Loop time of 0.540781 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.961147032 -392.965162697 -392.965162697 Force two-norm initial, final = 0.687715 2.92092e-07 Force max component initial, final = 0.648143 2.24509e-07 Final line search alpha, max atom move = 1 2.24509e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44002 | 0.44002 | 0.44002 | 0.0 | 81.37 Neigh | 0.024968 | 0.024968 | 0.024968 | 0.0 | 4.62 Comm | 0.018849 | 0.018849 | 0.018849 | 0.0 | 3.49 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.13 Other | | 0.05608 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714837 -392.88357 -392.88357 222.87691 36.833595 -26.400138 658.19728 -392.88357 0 714900 -392.88904 -392.88904 9.6385986 -0.31292199 13.026728 16.20199 -392.88904 0 715000 -392.88915 -392.88915 -0.5695905 0.66812873 -0.95967719 -1.417223 -392.88915 0 715100 -392.88915 -392.88915 1.5433784 1.4198744 2.0508918 1.1593689 -392.88915 0 715200 -392.88915 -392.88915 0.012428326 0.16166235 0.0043401324 -0.1287175 -392.88915 0 715294 -392.88915 -392.88915 -0.0015206047 -0.00021536096 0.00062542599 -0.0049718791 -392.88915 0 Loop time of 0.296446 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.883565336 -392.889154983 -392.889154983 Force two-norm initial, final = 0.828846 6.05462e-06 Force max component initial, final = 0.791966 5.98117e-06 Final line search alpha, max atom move = 1 5.98117e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23467 | 0.23467 | 0.23467 | 0.0 | 79.16 Neigh | 0.020549 | 0.020549 | 0.020549 | 0.0 | 6.93 Comm | 0.010639 | 0.010639 | 0.010639 | 0.0 | 3.59 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.13 Other | | 0.03013 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715294 -392.80474 -392.80474 243.70872 11.031358 3.4048267 716.68997 -392.80474 0 715300 -392.80912 -392.80912 0.9089083 -15.070433 -47.321738 65.118896 -392.80912 0 715400 -392.81107 -392.81107 4.4071174 -0.17833156 6.8405808 6.559103 -392.81107 0 715500 -392.81108 -392.81108 -0.031784586 -0.88268219 0.6099197 0.17740873 -392.81108 0 715600 -392.81108 -392.81108 0.1920468 0.38108854 -0.14113392 0.33618578 -392.81108 0 715700 -392.81108 -392.81108 0.001165741 0.0024086074 0.0037416361 -0.0026530205 -392.81108 0 715800 -392.81108 -392.81108 0.00017395156 0.00017404679 0.00026411887 8.3689027e-05 -392.81108 0 715893 -392.81108 -392.81108 -4.2932571e-07 -6.9069154e-07 -1.9965538e-07 -3.9763023e-07 -392.81108 0 Loop time of 0.378847 on 1 procs for 599 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.804744365 -392.811080289 -392.811080289 Force two-norm initial, final = 0.899148 9.95325e-10 Force max component initial, final = 0.862657 8.31856e-10 Final line search alpha, max atom move = 1 8.31856e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30435 | 0.30435 | 0.30435 | 0.0 | 80.34 Neigh | 0.021428 | 0.021428 | 0.021428 | 0.0 | 5.66 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 3.52 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.16 Other | | 0.03903 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715893 -392.72931 -392.72931 239.98879 -14.390394 15.467162 718.88959 -392.72931 0 715900 -392.7336 -392.7336 0.011443914 12.449659 64.160713 -76.57604 -392.7336 0 716000 -392.73543 -392.73543 6.5023227 4.0925853 8.0074317 7.4069509 -392.73543 0 716100 -392.73548 -392.73548 -0.65615082 -0.18526623 0.34144665 -2.1246329 -392.73548 0 716200 -392.73548 -392.73548 0.1074929 -0.91628776 0.66191082 0.57685562 -392.73548 0 716300 -392.73549 -392.73549 -0.14871286 -0.1660512 -0.15675333 -0.12333405 -392.73549 0 716400 -392.73549 -392.73549 -0.033422995 -0.034909126 -0.036936365 -0.028423493 -392.73549 0 716500 -392.73549 -392.73549 -0.050947644 -0.0015560406 -0.065569939 -0.085716953 -392.73549 0 716595 -392.73549 -392.73549 0.02839233 0.0092456079 0.035653406 0.040277975 -392.73549 0 Loop time of 0.491267 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.729306322 -392.73548529 -392.73548529 Force two-norm initial, final = 0.901278 8.35725e-05 Force max component initial, final = 0.865654 4.84932e-05 Final line search alpha, max atom move = 1 4.84932e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37446 | 0.37446 | 0.37446 | 0.0 | 76.22 Neigh | 0.048707 | 0.048707 | 0.048707 | 0.0 | 9.91 Comm | 0.018167 | 0.018167 | 0.018167 | 0.0 | 3.70 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.12 Other | | 0.04919 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716595 -392.6597 -392.6597 219.00111 -39.129315 15.626913 680.50575 -392.6597 0 716600 -392.66333 -392.66333 -370.71993 -354.6722 -460.37699 -297.11061 -392.66333 0 716700 -392.66513 -392.66513 -0.15376739 -9.752485 3.6215626 5.6696203 -392.66513 0 716800 -392.66514 -392.66514 -0.28187477 -0.38837068 -0.66788444 0.21063081 -392.66514 0 716900 -392.66514 -392.66514 0.93027782 0.34425558 0.96026095 1.4863169 -392.66514 0 717000 -392.66514 -392.66514 0.096087944 0.13816393 0.00559661 0.14450329 -392.66514 0 717100 -392.66514 -392.66514 -3.7507917e-05 0.0025202307 -0.01265646 0.010023705 -392.66514 0 717200 -392.66514 -392.66514 -0.00023613989 -0.00088441474 0.0018642295 -0.0016882345 -392.66514 0 717300 -392.66514 -392.66514 -5.945748e-05 -0.0010271194 0.00073550262 0.00011324434 -392.66514 0 717400 -392.66514 -392.66514 -1.6788513e-07 3.9759872e-06 4.2106278e-06 -8.6902704e-06 -392.66514 0 717429 -392.66514 -392.66514 -1.2371034e-08 2.477681e-07 -2.7347341e-07 -1.1407797e-08 -392.66514 0 Loop time of 0.534773 on 1 procs for 834 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.659696796 -392.665137238 -392.665137238 Force two-norm initial, final = 0.853732 4.48308e-10 Force max component initial, final = 0.819765 3.29553e-10 Final line search alpha, max atom move = 1 3.29553e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43126 | 0.43126 | 0.43126 | 0.0 | 80.64 Neigh | 0.028516 | 0.028516 | 0.028516 | 0.0 | 5.33 Comm | 0.019171 | 0.019171 | 0.019171 | 0.0 | 3.58 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.13 Other | | 0.05498 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717429 -392.65587 -392.65587 4.6818839 2.0168304 -50.724723 62.753544 -392.65587 0 717500 -392.65593 -392.65593 -1.8992243 -1.3770741 -0.86188353 -3.4587152 -392.65593 0 717600 -392.65593 -392.65593 0.76293245 1.018249 0.48858078 0.78196757 -392.65593 0 717700 -392.65593 -392.65593 0.66230353 1.1125544 0.7544491 0.11990713 -392.65593 0 717800 -392.65593 -392.65593 0.22989435 0.22740311 0.35608519 0.10619475 -392.65593 0 717900 -392.65593 -392.65593 0.023860536 -0.00048190948 -0.015265386 0.087328902 -392.65593 0 718000 -392.65593 -392.65593 0.11305963 0.076709849 0.092696384 0.16977266 -392.65593 0 718100 -392.65593 -392.65593 -0.034997769 -0.020652453 -0.024598618 -0.059742236 -392.65593 0 718200 -392.65593 -392.65593 -0.004754464 -0.0019268714 -0.0042612229 -0.0080752978 -392.65593 0 718300 -392.65593 -392.65593 -4.8199122e-05 -0.00010241836 -2.0494993e-05 -2.1684016e-05 -392.65593 0 718366 -392.65593 -392.65593 4.8753558e-08 2.9021111e-08 -1.6208209e-08 1.3344777e-07 -392.65593 0 Loop time of 0.579904 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.655874578 -392.655927407 -392.655927407 Force two-norm initial, final = 0.0996477 2.2026e-10 Force max component initial, final = 0.0756244 1.60811e-10 Final line search alpha, max atom move = 1 1.60811e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49321 | 0.49321 | 0.49321 | 0.0 | 85.05 Neigh | 0.0022459 | 0.0022459 | 0.0022459 | 0.0 | 0.39 Comm | 0.01931 | 0.01931 | 0.01931 | 0.0 | 3.33 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.13 Other | | 0.06419 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718366 -392.58691 -392.58691 199.06526 -55.049041 24.267431 627.97738 -392.58691 0 718400 -392.59122 -392.59122 14.451882 8.2478408 -89.520953 124.62876 -392.59122 0 718500 -392.59148 -392.59148 -0.21900165 0.787647 0.34627864 -1.7909306 -392.59148 0 718600 -392.5915 -392.5915 -0.11784662 0.20107224 -0.2035301 -0.35108201 -392.5915 0 718700 -392.5915 -392.5915 -0.044501007 -0.031317046 -0.060227375 -0.041958599 -392.5915 0 718709 -392.5915 -392.5915 0.0061526989 0.036487742 -0.011995383 -0.0060342622 -392.5915 0 Loop time of 0.235663 on 1 procs for 343 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.58690537 -392.591504559 -392.591504559 Force two-norm initial, final = 0.78943 5.20249e-05 Force max component initial, final = 0.756791 4.39956e-05 Final line search alpha, max atom move = 1 4.39956e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17324 | 0.17324 | 0.17324 | 0.0 | 73.51 Neigh | 0.031077 | 0.031077 | 0.031077 | 0.0 | 13.19 Comm | 0.0089543 | 0.0089543 | 0.0089543 | 0.0 | 3.80 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.12 Other | | 0.02204 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718709 -392.53142 -392.53142 161.69647 -80.742258 34.170051 531.66161 -392.53142 0 718800 -392.53474 -392.53474 1.3344948 16.488261 -4.0275809 -8.4571963 -392.53474 0 718900 -392.53474 -392.53474 -0.5832951 -1.2884015 0.037527442 -0.49901121 -392.53474 0 719000 -392.53474 -392.53474 -1.1849157 -1.506105 -1.0663342 -0.98230784 -392.53474 0 719100 -392.53474 -392.53474 -0.75428692 -1.7564647 -0.28673876 -0.21965732 -392.53474 0 719200 -392.53474 -392.53474 -0.061217436 -0.13008827 -0.14714325 0.093579218 -392.53474 0 719300 -392.53474 -392.53474 0.025026469 0.14303177 -0.22395902 0.15600666 -392.53474 0 719400 -392.53474 -392.53474 -0.17575622 -0.089347592 -0.14205263 -0.29586844 -392.53474 0 719500 -392.53474 -392.53474 0.00039246591 0.0055987588 -0.0040346667 -0.00038669433 -392.53474 0 719600 -392.53474 -392.53474 0.00033774596 0.0017705108 -0.0020224285 0.0012651556 -392.53474 0 719700 -392.53474 -392.53474 -3.7770326e-06 -2.1357407e-05 8.4236265e-07 9.1839469e-06 -392.53474 0 719800 -392.53474 -392.53474 3.6959061e-08 -3.6666875e-07 -1.9280768e-07 6.7035362e-07 -392.53474 0 719871 -392.53474 -392.53474 6.1935071e-09 2.2604015e-08 -8.1066665e-09 4.0831728e-09 -392.53474 0 Loop time of 0.771454 on 1 procs for 1162 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.531419564 -392.534743681 -392.534743681 Force two-norm initial, final = 0.674594 3.18903e-11 Force max component initial, final = 0.640951 2.72633e-11 Final line search alpha, max atom move = 1 2.72633e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63319 | 0.63319 | 0.63319 | 0.0 | 82.08 Neigh | 0.028218 | 0.028218 | 0.028218 | 0.0 | 3.66 Comm | 0.026733 | 0.026733 | 0.026733 | 0.0 | 3.47 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.14 Other | | 0.08204 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719871 -392.48305 -392.48305 131.95085 -76.943077 37.349126 435.44651 -392.48305 0 719900 -392.48524 -392.48524 -1.0090086 -1.8858482 -10.776917 9.6357389 -392.48524 0 720000 -392.48536 -392.48536 -1.6702813 -2.5670316 0.29314635 -2.7369587 -392.48536 0 720100 -392.48536 -392.48536 -0.20936003 0.210885 0.05271293 -0.89167802 -392.48536 0 720200 -392.48536 -392.48536 0.031103581 0.2901996 0.42991078 -0.62679964 -392.48536 0 720300 -392.48536 -392.48536 -0.081204585 -0.075528073 -0.10231968 -0.065766008 -392.48536 0 720400 -392.48536 -392.48536 -0.016034837 0.017168157 -0.025902242 -0.039370426 -392.48536 0 720500 -392.48536 -392.48536 -0.009435493 0.010919378 -0.037086796 -0.0021390612 -392.48536 0 720600 -392.48536 -392.48536 -6.0416691e-05 0.00030797866 0.00059949991 -0.0010887286 -392.48536 0 720700 -392.48536 -392.48536 3.8638879e-06 3.8666129e-06 3.8982359e-06 3.8268149e-06 -392.48536 0 720800 -392.48536 -392.48536 5.3382326e-09 2.0085435e-08 1.3308354e-08 -1.7379091e-08 -392.48536 0 720849 -392.48536 -392.48536 9.200503e-09 9.0298449e-09 1.2642795e-08 5.9288691e-09 -392.48536 0 Loop time of 0.614522 on 1 procs for 978 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.483051049 -392.485359825 -392.485359825 Force two-norm initial, final = 0.556396 2.10932e-11 Force max component initial, final = 0.525114 1.52489e-11 Final line search alpha, max atom move = 1 1.52489e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51207 | 0.51207 | 0.51207 | 0.0 | 83.33 Neigh | 0.015979 | 0.015979 | 0.015979 | 0.0 | 2.60 Comm | 0.020611 | 0.020611 | 0.020611 | 0.0 | 3.35 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.13 Other | | 0.06488 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13136 ave 13136 max 13136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13136 Ave neighs/atom = 113.241 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720849 -392.44298 -392.44298 121.44611 -30.073564 34.222316 360.18958 -392.44298 0 720900 -392.44453 -392.44453 -0.76501161 6.9466446 -7.0443337 -2.1973458 -392.44453 0 721000 -392.4446 -392.4446 -1.6304791 -1.6799969 -1.4034053 -1.808035 -392.4446 0 721100 -392.4446 -392.4446 -0.03191625 0.076623402 -0.023326413 -0.14904574 -392.4446 0 721200 -392.4446 -392.4446 0.025353106 0.02829928 0.034048227 0.01371181 -392.4446 0 721300 -392.4446 -392.4446 -0.00016627209 -0.0043355925 0.002463596 0.0013731802 -392.4446 0 721313 -392.4446 -392.4446 0.0018934891 0.0020679961 0.001843237 0.0017692342 -392.4446 0 Loop time of 0.313549 on 1 procs for 464 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.442976765 -392.444598041 -392.444598041 Force two-norm initial, final = 0.455945 4.80917e-06 Force max component initial, final = 0.434469 2.49521e-06 Final line search alpha, max atom move = 1 2.49521e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25401 | 0.25401 | 0.25401 | 0.0 | 81.01 Neigh | 0.015125 | 0.015125 | 0.015125 | 0.0 | 4.82 Comm | 0.010974 | 0.010974 | 0.010974 | 0.0 | 3.50 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.14 Other | | 0.03291 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13111 ave 13111 max 13111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13111 Ave neighs/atom = 113.026 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721313 -392.41272 -392.41272 106.7735 7.8709324 29.248092 283.20149 -392.41272 0 721400 -392.41374 -392.41374 -4.6986339 -6.1564949 -4.4822534 -3.4571534 -392.41374 0 721500 -392.41374 -392.41374 -0.21489101 -0.17137098 -0.21682839 -0.25647366 -392.41374 0 721600 -392.41374 -392.41374 -0.018339288 -0.049738241 -0.066064565 0.060784941 -392.41374 0 721697 -392.41374 -392.41374 -3.3094242e-06 -3.8918177e-05 0.0001127333 -8.3743393e-05 -392.41374 0 Loop time of 0.270406 on 1 procs for 384 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.412718265 -392.413743011 -392.413743011 Force two-norm initial, final = 0.357768 2.69033e-07 Force max component initial, final = 0.341684 1.36038e-07 Final line search alpha, max atom move = 1 1.36038e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21425 | 0.21425 | 0.21425 | 0.0 | 79.23 Neigh | 0.018318 | 0.018318 | 0.018318 | 0.0 | 6.77 Comm | 0.0095623 | 0.0095623 | 0.0095623 | 0.0 | 3.54 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.13 Other | | 0.02787 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13102 ave 13102 max 13102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13102 Ave neighs/atom = 112.948 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721697 -392.39267 -392.39267 81.627391 20.771102 24.627636 199.48344 -392.39267 0 721700 -392.39272 -392.39272 122.11683 96.958516 92.956947 176.43502 -392.39272 0 721800 -392.39319 -392.39319 -6.1757731 -12.487134 -3.4814245 -2.558761 -392.39319 0 721900 -392.39319 -392.39319 -0.010879296 0.5189647 -0.67583248 0.1242299 -392.39319 0 722000 -392.39319 -392.39319 -0.014175569 -0.0098561186 -0.022018237 -0.01065235 -392.39319 0 722100 -392.39319 -392.39319 7.9903795e-05 7.9372118e-05 7.9942988e-05 8.0396279e-05 -392.39319 0 722200 -392.39319 -392.39319 -1.0164021e-08 -1.0716831e-08 -1.0018333e-08 -9.7568997e-09 -392.39319 0 Loop time of 0.332865 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.392670736 -392.393188955 -392.393188955 Force two-norm initial, final = 0.25361 2.80227e-11 Force max component initial, final = 0.240728 1.29346e-11 Final line search alpha, max atom move = 1 1.29346e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2715 | 0.2715 | 0.2715 | 0.0 | 81.56 Neigh | 0.014288 | 0.014288 | 0.014288 | 0.0 | 4.29 Comm | 0.011511 | 0.011511 | 0.011511 | 0.0 | 3.46 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.13 Other | | 0.03503 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722200 -392.3823 -392.3823 44.674006 9.7451192 15.837333 108.43956 -392.3823 0 722300 -392.38246 -392.38246 -0.11754858 -0.29169663 -1.5331344 1.4721853 -392.38246 0 722400 -392.38246 -392.38246 -0.36930376 -0.50244599 -0.29105127 -0.31441401 -392.38246 0 722500 -392.38246 -392.38246 -0.039059071 -0.059708249 -0.084873062 0.027404097 -392.38246 0 722600 -392.38246 -392.38246 -0.0011799313 -0.0038369167 -0.0049016511 0.0051987739 -392.38246 0 722675 -392.38246 -392.38246 0.00019923627 0.0018495683 0.0013970711 -0.0026489306 -392.38246 0 Loop time of 0.337462 on 1 procs for 475 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.382304711 -392.382463513 -392.382463513 Force two-norm initial, final = 0.138128 4.26298e-06 Force max component initial, final = 0.130881 3.19715e-06 Final line search alpha, max atom move = 1 3.19715e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27971 | 0.27971 | 0.27971 | 0.0 | 82.89 Neigh | 0.0085943 | 0.0085943 | 0.0085943 | 0.0 | 2.55 Comm | 0.011465 | 0.011465 | 0.011465 | 0.0 | 3.40 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.13 Other | | 0.03717 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722675 -392.38085 -392.38085 6.4565257 1.9222222 0.1965997 17.250755 -392.38085 0 722700 -392.38086 -392.38086 -6.3837289 -5.2564995 -3.9801488 -9.9145384 -392.38086 0 722800 -392.38086 -392.38086 0.34224935 0.42483584 0.23796426 0.36394794 -392.38086 0 722900 -392.38086 -392.38086 0.0039186601 0.0037771455 0.0037717848 0.00420705 -392.38086 0 722936 -392.38086 -392.38086 5.1650077e-05 -0.00049312157 -0.00018763809 0.00083570989 -392.38086 0 Loop time of 0.168999 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 = energy tolerance Energy initial, next-to-last, final = -392.380851002 -392.380860953 -392.380860953 Force two-norm initial, final = 0.0230713 3.1663e-06 Force max component initial, final = 0.0208226 1.00875e-06 Final line search alpha, max atom move = 1 1.00875e-06 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14183 | 0.14183 | 0.14183 | 0.0 | 83.92 Neigh | 0.0032058 | 0.0032058 | 0.0032058 | 0.0 | 1.90 Comm | 0.00565 | 0.00565 | 0.00565 | 0.0 | 3.34 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.03 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.14 Other | | 0.01803 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13095 ave 13095 max 13095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13095 Ave neighs/atom = 112.888 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722936 -392.38821 -392.38821 -29.021654 1.6835192 -16.52329 -72.225189 -392.38821 0 723000 -392.38829 -392.38829 1.0914736 1.6673439 -0.020889323 1.6279661 -392.38829 0 723100 -392.38829 -392.38829 1.5274178 0.92523208 1.120358 2.5366633 -392.38829 0 723200 -392.38829 -392.38829 0.37771048 0.13753144 0.055804322 0.93979567 -392.38829 0 723300 -392.38829 -392.38829 0.095976192 0.09295888 0.068332187 0.12663751 -392.38829 0 723400 -392.38829 -392.38829 -0.0026396573 0.087320056 -0.1393084 0.044069372 -392.38829 0 723500 -392.38829 -392.38829 -0.043622099 -0.06777671 -0.017987399 -0.045102187 -392.38829 0 723600 -392.38829 -392.38829 -0.002277845 0.018238681 -0.036246337 0.011174122 -392.38829 0 723601 -392.38829 -392.38829 0.0077300263 0.0031448554 0.0095929033 0.01045232 -392.38829 0 Loop time of 0.442488 on 1 procs for 665 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.388210888 -392.388289281 -392.388289281 Force two-norm initial, final = 0.0932453 2.37224e-05 Force max component initial, final = 0.0871808 1.26166e-05 Final line search alpha, max atom move = 1 1.26166e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37323 | 0.37323 | 0.37323 | 0.0 | 84.35 Neigh | 0.0050719 | 0.0050719 | 0.0050719 | 0.0 | 1.15 Comm | 0.014729 | 0.014729 | 0.014729 | 0.0 | 3.33 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.14 Other | | 0.04872 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13091 ave 13091 max 13091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13091 Ave neighs/atom = 112.853 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723601 -392.40501 -392.40501 -68.824765 -13.624028 -27.306347 -165.54392 -392.40501 0 723700 -392.40538 -392.40538 2.6735721 2.770006 1.2227399 4.0279702 -392.40538 0 723800 -392.40539 -392.40539 -0.63918849 -1.0709329 0.044900068 -0.89153264 -392.40539 0 723900 -392.40539 -392.40539 -0.58076848 -1.2346927 -0.66877098 0.16115826 -392.40539 0 724000 -392.40539 -392.40539 0.0048107233 -0.045308561 0.056529911 0.0032108197 -392.40539 0 724100 -392.40539 -392.40539 -0.0043378709 0.016553956 0.027054821 -0.056622389 -392.40539 0 724200 -392.40539 -392.40539 0.0074248985 0.011116803 0.0037903458 0.0073675463 -392.40539 0 724300 -392.40539 -392.40539 -4.1867441e-05 -9.4694767e-06 -0.00029298362 0.00017685077 -392.40539 0 724400 -392.40539 -392.40539 -6.0817379e-09 -1.9332019e-08 -4.4884925e-08 4.5971731e-08 -392.40539 0 724415 -392.40539 -392.40539 6.0564206e-09 1.4710875e-08 6.6496124e-09 -3.1912255e-09 -392.40539 0 Loop time of 0.560864 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.405014204 -392.405385794 -392.405385794 Force two-norm initial, final = 0.210939 5.6801e-11 Force max component initial, final = 0.199811 1.77535e-11 Final line search alpha, max atom move = 1 1.77535e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45984 | 0.45984 | 0.45984 | 0.0 | 81.99 Neigh | 0.020255 | 0.020255 | 0.020255 | 0.0 | 3.61 Comm | 0.01971 | 0.01971 | 0.01971 | 0.0 | 3.51 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.13 Other | | 0.06015 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13099 ave 13099 max 13099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13099 Ave neighs/atom = 112.922 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724415 -392.43208 -392.43208 -99.461441 -12.419275 -32.635371 -253.32968 -392.43208 0 724500 -392.43292 -392.43292 10.031724 12.624466 5.0254317 12.445275 -392.43292 0 724600 -392.43293 -392.43293 0.72977777 1.0051071 -0.14011028 1.3243365 -392.43293 0 724700 -392.43293 -392.43293 -0.060697732 0.43339008 -0.27388293 -0.34160035 -392.43293 0 724800 -392.43293 -392.43293 0.078389639 0.0041602282 0.097840355 0.13316833 -392.43293 0 724900 -392.43293 -392.43293 0.0033009797 -0.0004992929 0.0064842367 0.0039179952 -392.43293 0 725000 -392.43293 -392.43293 2.6371297e-05 5.9676153e-05 -3.4238796e-05 5.3676533e-05 -392.43293 0 725100 -392.43293 -392.43293 1.147057e-06 9.0390487e-07 1.0342561e-06 1.50301e-06 -392.43293 0 725200 -392.43293 -392.43293 -4.0798112e-08 -5.153119e-08 -7.3446691e-08 2.5835456e-09 -392.43293 0 725217 -392.43293 -392.43293 -4.4356332e-09 -1.5407853e-08 2.7950974e-09 -6.9414386e-10 -392.43293 0 Loop time of 0.511067 on 1 procs for 802 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 = -392.432081612 -392.432927936 -392.432927936 Force two-norm initial, final = 0.320242 2.01845e-11 Force max component initial, final = 0.305726 1.85908e-11 Final line search alpha, max atom move = 1 1.85908e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4216 | 0.4216 | 0.4216 | 0.0 | 82.50 Neigh | 0.018253 | 0.018253 | 0.018253 | 0.0 | 3.57 Comm | 0.017306 | 0.017306 | 0.017306 | 0.0 | 3.39 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.13 Other | | 0.05309 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13116 ave 13116 max 13116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13116 Ave neighs/atom = 113.069 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725217 -392.46956 -392.46956 -118.26428 13.729917 -36.210925 -332.31183 -392.46956 0 725300 -392.47097 -392.47097 -0.36327515 0.87454296 -0.33022956 -1.6341389 -392.47097 0 725400 -392.47099 -392.47099 -0.41835477 -0.97033715 0.10082585 -0.38555299 -392.47099 0 725500 -392.47099 -392.47099 0.45149033 0.6389354 -0.23148554 0.94702114 -392.47099 0 725600 -392.47099 -392.47099 -0.0077083053 0.035801661 -0.03074642 -0.028180157 -392.47099 0 725700 -392.47099 -392.47099 -0.00010195976 -0.00016988715 -0.00025706888 0.00012107674 -392.47099 0 725800 -392.47099 -392.47099 -1.4174686e-06 1.1815882e-05 1.3544899e-06 -1.7422777e-05 -392.47099 0 725900 -392.47099 -392.47099 -1.7502608e-07 6.0853216e-08 -1.7025741e-07 -4.1567405e-07 -392.47099 0 725978 -392.47099 -392.47099 4.8422216e-10 -3.7604788e-09 -5.9982154e-11 5.2731275e-09 -392.47099 0 Loop time of 0.484755 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.469560016 -392.4709864 -392.4709864 Force two-norm initial, final = 0.418738 1.36457e-11 Force max component initial, final = 0.400965 6.36259e-12 Final line search alpha, max atom move = 1 6.36259e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39877 | 0.39877 | 0.39877 | 0.0 | 82.26 Neigh | 0.019517 | 0.019517 | 0.019517 | 0.0 | 4.03 Comm | 0.016312 | 0.016312 | 0.016312 | 0.0 | 3.37 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.13 Other | | 0.0494 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13128 ave 13128 max 13128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13128 Ave neighs/atom = 113.172 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725978 -392.51659 -392.51659 -128.19294 58.333166 -40.774359 -402.13764 -392.51659 0 726000 -392.51842 -392.51842 9.9910086 -22.869318 50.09191 2.7504332 -392.51842 0 726100 -392.51865 -392.51865 -0.12816992 -0.52660374 0.2443959 -0.10230191 -392.51865 0 726200 -392.51865 -392.51865 -0.72896256 -1.1251259 -0.98642074 -0.075341069 -392.51865 0 726300 -392.51865 -392.51865 -0.12843541 -0.05985897 -0.17728971 -0.14815753 -392.51865 0 726400 -392.51865 -392.51865 0.077032418 0.24779478 -0.073108792 0.056411265 -392.51865 0 726500 -392.51865 -392.51865 0.13046155 0.2011997 0.058833396 0.13135156 -392.51865 0 726600 -392.51865 -392.51865 0.012148996 0.044592488 -0.029003486 0.020857986 -392.51865 0 726700 -392.51865 -392.51865 -0.012230456 -0.021915294 -0.0029461238 -0.011829951 -392.51865 0 726800 -392.51865 -392.51865 1.1384686e-05 2.8705151e-05 6.4354796e-06 -9.8657344e-07 -392.51865 0 726869 -392.51865 -392.51865 3.2331919e-07 3.0494807e-06 -1.1331143e-06 -9.464089e-07 -392.51865 0 Loop time of 0.576454 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.516591587 -392.518646408 -392.518646408 Force two-norm initial, final = 0.510519 4.51992e-09 Force max component initial, final = 0.485103 3.67725e-09 Final line search alpha, max atom move = 1 3.67725e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47611 | 0.47611 | 0.47611 | 0.0 | 82.59 Neigh | 0.020557 | 0.020557 | 0.020557 | 0.0 | 3.57 Comm | 0.01929 | 0.01929 | 0.01929 | 0.0 | 3.35 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.14 Other | | 0.05954 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13144 ave 13144 max 13144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13144 Ave neighs/atom = 113.31 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726869 -392.57162 -392.57162 -140.34176 88.747951 -40.891717 -468.8815 -392.57162 0 726900 -392.57421 -392.57421 -42.088637 -42.834641 -16.352645 -67.078626 -392.57421 0 727000 -392.57439 -392.57439 -6.3961045 -6.7140539 -7.5317524 -4.9425073 -392.57439 0 727100 -392.57439 -392.57439 0.42314904 0.010005264 -0.32068704 1.5801289 -392.57439 0 727200 -392.57439 -392.57439 -0.40933135 -0.74945994 -1.1320905 0.65355635 -392.57439 0 727300 -392.57439 -392.57439 -0.16017767 -0.4632168 0.08443528 -0.1017515 -392.57439 0 727400 -392.57439 -392.57439 -0.048888575 -0.049277856 -0.06773583 -0.029652039 -392.57439 0 727500 -392.57439 -392.57439 -0.034980885 0.029760496 -0.042092757 -0.092610393 -392.57439 0 727552 -392.57439 -392.57439 -0.0083483021 -0.008338412 -0.0051048071 -0.011601687 -392.57439 0 Loop time of 0.458613 on 1 procs for 683 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.571618184 -392.574388393 -392.574388393 Force two-norm initial, final = 0.598175 2.3268e-05 Force max component initial, final = 0.565474 1.39929e-05 Final line search alpha, max atom move = 1 1.39929e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37153 | 0.37153 | 0.37153 | 0.0 | 81.01 Neigh | 0.023348 | 0.023348 | 0.023348 | 0.0 | 5.09 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 3.45 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.13 Other | | 0.0472 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13148 ave 13148 max 13148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13148 Ave neighs/atom = 113.345 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727552 -392.63395 -392.63395 -176.12516 59.109337 -34.967784 -552.51704 -392.63395 0 727600 -392.63757 -392.63757 -117.35546 -123.22201 -127.86396 -100.98041 -392.63757 0 727700 -392.63775 -392.63775 -2.9167607 -0.097566874 3.0136079 -11.666323 -392.63775 0 727800 -392.63776 -392.63776 -0.019265237 -0.094276804 -0.054867838 0.091348932 -392.63776 0 727900 -392.63776 -392.63776 -0.042847775 -0.065547154 -0.031558221 -0.03143795 -392.63776 0 728000 -392.63776 -392.63776 -0.0026327401 -0.010784781 -0.0033360625 0.0062226235 -392.63776 0 728100 -392.63776 -392.63776 -4.9362304e-06 -0.00077008694 0.00054197989 0.00021329837 -392.63776 0 728200 -392.63776 -392.63776 2.8677067e-06 -6.8120362e-07 1.7396441e-06 7.5446796e-06 -392.63776 0 728300 -392.63776 -392.63776 7.4921762e-08 -1.0367536e-06 1.2033275e-06 5.8191455e-08 -392.63776 0 728337 -392.63776 -392.63776 6.866625e-09 1.9066637e-08 7.2528348e-09 -5.7195972e-09 -392.63776 0 Loop time of 0.54566 on 1 procs for 785 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 = -392.63395443 -392.637756602 -392.637756602 Force two-norm initial, final = 0.695247 3.03487e-11 Force max component initial, final = 0.666159 2.29772e-11 Final line search alpha, max atom move = 1 2.29772e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43396 | 0.43396 | 0.43396 | 0.0 | 79.53 Neigh | 0.035513 | 0.035513 | 0.035513 | 0.0 | 6.51 Comm | 0.0191 | 0.0191 | 0.0191 | 0.0 | 3.50 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.13 Other | | 0.05624 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13148 ave 13148 max 13148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13148 Ave neighs/atom = 113.345 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728337 -392.70398 -392.70398 -205.34385 40.850372 -23.900676 -632.98126 -392.70398 0 728400 -392.70878 -392.70878 6.017178 2.9104149 8.7118256 6.4292935 -392.70878 0 728500 -392.70886 -392.70886 1.1637241 1.6779716 -0.0086823746 1.8218832 -392.70886 0 728600 -392.70886 -392.70886 1.4991914 1.6285474 2.7150532 0.15397371 -392.70886 0 728700 -392.70886 -392.70886 -0.33253943 -0.45441185 0.2064197 -0.74962614 -392.70886 0 728800 -392.70886 -392.70886 -0.11934114 -0.072298646 -0.0025642772 -0.28316049 -392.70886 0 728900 -392.70886 -392.70886 -0.034581202 -0.10543021 -0.082572844 0.084259447 -392.70886 0 729000 -392.70886 -392.70886 -0.028309747 0.10088622 -0.19248569 0.0066702226 -392.70886 0 729100 -392.70886 -392.70886 -0.0030396539 -0.0042861913 -0.0024281762 -0.0024045941 -392.70886 0 729200 -392.70886 -392.70886 2.3117073e-06 3.6312232e-06 3.318712e-06 -1.4813336e-08 -392.70886 0 729292 -392.70886 -392.70886 -1.429464e-08 -1.358129e-08 -1.6035855e-08 -1.3266776e-08 -392.70886 0 Loop time of 0.612557 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.703979748 -392.708863033 -392.708863033 Force two-norm initial, final = 0.791365 3.4434e-11 Force max component initial, final = 0.762926 1.93215e-11 Final line search alpha, max atom move = 1 1.93215e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50997 | 0.50997 | 0.50997 | 0.0 | 83.25 Neigh | 0.018147 | 0.018147 | 0.018147 | 0.0 | 2.96 Comm | 0.020149 | 0.020149 | 0.020149 | 0.0 | 3.29 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.13 Other | | 0.06334 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729292 -392.78108 -392.78108 -232.24181 14.997928 -13.939909 -697.78344 -392.78108 0 729300 -392.78525 -392.78525 78.061419 125.23048 33.495362 75.458416 -392.78525 0 729400 -392.78696 -392.78696 9.3541255 13.127022 15.914635 -0.97928095 -392.78696 0 729500 -392.78698 -392.78698 0.16106206 0.33038092 0.54221528 -0.38941003 -392.78698 0 729600 -392.78698 -392.78698 0.16557682 0.41499611 -0.28721406 0.36894842 -392.78698 0 729700 -392.78698 -392.78698 -0.134524 0.12332878 -0.30136183 -0.22553894 -392.78698 0 729800 -392.78698 -392.78698 -0.026964104 -0.13239893 0.15499541 -0.10348879 -392.78698 0 729900 -392.78698 -392.78698 -0.036402206 -0.017956424 -0.049147974 -0.042102219 -392.78698 0 730000 -392.78698 -392.78698 0.00010635545 -0.0058331794 0.010694802 -0.0045425563 -392.78698 0 730100 -392.78698 -392.78698 8.0959574e-07 1.0516843e-06 -4.6916892e-06 6.0687922e-06 -392.78698 0 730200 -392.78698 -392.78698 5.9511631e-08 4.0019919e-08 3.8393933e-08 1.0012104e-07 -392.78698 0 730300 -392.78698 -392.78698 -3.7971864e-08 -2.2384276e-08 -4.1079747e-08 -5.0451569e-08 -392.78698 0 730307 -392.78698 -392.78698 1.9557842e-08 2.5329985e-08 -2.6382302e-08 5.9725843e-08 -392.78698 0 Loop time of 0.661282 on 1 procs for 1015 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 = -392.781076545 -392.786977046 -392.786977046 Force two-norm initial, final = 0.869315 8.84313e-11 Force max component initial, final = 0.840721 7.19722e-11 Final line search alpha, max atom move = 1 7.19722e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54179 | 0.54179 | 0.54179 | 0.0 | 81.93 Neigh | 0.027906 | 0.027906 | 0.027906 | 0.0 | 4.22 Comm | 0.022512 | 0.022512 | 0.022512 | 0.0 | 3.40 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.03 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.13 Other | | 0.06799 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730307 -392.86389 -392.86389 -247.47474 -14.71757 -3.3283477 -724.3783 -392.86389 0 730400 -392.87026 -392.87026 7.8200077 9.2933025 -2.0520271 16.218748 -392.87026 0 730500 -392.87034 -392.87034 0.9134778 -0.49149036 2.6602533 0.57167049 -392.87034 0 730600 -392.87034 -392.87034 -0.37593766 -1.0071186 -1.1065267 0.98583232 -392.87034 0 730700 -392.87034 -392.87034 -0.24712621 -0.31710879 -0.39353717 -0.030732672 -392.87034 0 730800 -392.87034 -392.87034 0.0014931548 0.015276228 0.0022434612 -0.013040225 -392.87034 0 730900 -392.87034 -392.87034 -1.8097217e-06 -9.4982626e-05 4.5459159e-05 4.4094302e-05 -392.87034 0 731000 -392.87034 -392.87034 -1.3791017e-06 -3.3918029e-06 -1.4189351e-06 6.7343305e-07 -392.87034 0 731100 -392.87034 -392.87034 -1.0894151e-08 -8.1277935e-09 -8.1883049e-09 -1.6366354e-08 -392.87034 0 731127 -392.87034 -392.87034 -1.7517979e-08 -3.7456498e-08 2.1347484e-08 -3.6444922e-08 -392.87034 0 Loop time of 0.538944 on 1 procs for 820 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.863885996 -392.870342284 -392.870342284 Force two-norm initial, final = 0.902309 6.95209e-11 Force max component initial, final = 0.872406 4.50839e-11 Final line search alpha, max atom move = 1 4.50839e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4191 | 0.4191 | 0.4191 | 0.0 | 77.76 Neigh | 0.048687 | 0.048687 | 0.048687 | 0.0 | 9.03 Comm | 0.019094 | 0.019094 | 0.019094 | 0.0 | 3.54 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.13 Other | | 0.05121 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 152 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731127 -392.94905 -392.94905 -246.12896 -45.199573 7.9348913 -701.1222 -392.94905 0 731200 -392.95506 -392.95506 13.334072 27.349279 -3.0226684 15.675606 -392.95506 0 731300 -392.95519 -392.95519 2.4619648 2.4983703 2.4404919 2.4470324 -392.95519 0 731400 -392.9552 -392.9552 0.055532831 0.56945278 0.20434636 -0.60720065 -392.9552 0 731500 -392.9552 -392.9552 -0.074247719 0.23103696 -0.12479488 -0.32898523 -392.9552 0 731600 -392.9552 -392.9552 -0.024567412 -0.088044059 0.050667908 -0.036326086 -392.9552 0 731700 -392.9552 -392.9552 -0.00043766934 0.0032561317 -0.0035717957 -0.00099734398 -392.9552 0 731781 -392.9552 -392.9552 4.9987377e-06 3.1658743e-05 1.9518465e-06 -1.8614377e-05 -392.9552 0 Loop time of 0.45331 on 1 procs for 654 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.94904905 -392.955204409 -392.955204409 Force two-norm initial, final = 0.876042 5.48267e-08 Force max component initial, final = 0.844042 3.80911e-08 Final line search alpha, max atom move = 1 3.80911e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34765 | 0.34765 | 0.34765 | 0.0 | 76.69 Neigh | 0.045363 | 0.045363 | 0.045363 | 0.0 | 10.01 Comm | 0.016216 | 0.016216 | 0.016216 | 0.0 | 3.58 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.12 Other | | 0.04341 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731781 -393.03039 -393.03039 -209.90977 -62.041712 43.148438 -610.83603 -393.03039 0 731800 -393.03468 -393.03468 -7.0163369 -5.7489458 -19.388734 4.088669 -393.03468 0 731900 -393.03523 -393.03523 -0.53801849 0.0062623767 -0.90320492 -0.71711292 -393.03523 0 732000 -393.03524 -393.03524 -0.37536848 -0.005622895 0.72765472 -1.8481373 -393.03524 0 732100 -393.03524 -393.03524 -0.057274318 -0.2009886 -0.087542848 0.1167085 -393.03524 0 732193 -393.03524 -393.03524 0.0026814226 0.0053229922 0.0017531573 0.00096811821 -393.03524 0 Loop time of 0.276862 on 1 procs for 412 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.030393128 -393.035240632 -393.035240632 Force two-norm initial, final = 0.769155 1.57451e-05 Force max component initial, final = 0.735063 6.40278e-06 Final line search alpha, max atom move = 1 6.40278e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21139 | 0.21139 | 0.21139 | 0.0 | 76.35 Neigh | 0.029274 | 0.029274 | 0.029274 | 0.0 | 10.57 Comm | 0.010036 | 0.010036 | 0.010036 | 0.0 | 3.62 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.12 Other | | 0.02574 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 91 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732193 -393.09958 -393.09958 -147.63077 -73.394604 96.592194 -466.08989 -393.09958 0 732200 -393.10179 -393.10179 -23.282257 -14.936404 -52.480649 -2.4297195 -393.10179 0 732300 -393.10258 -393.10258 2.3517167 17.341557 -8.2240877 -2.0623188 -393.10258 0 732400 -393.10259 -393.10259 -0.21811847 -1.6504958 2.0371859 -1.0410456 -393.10259 0 732500 -393.10259 -393.10259 -0.47595659 -1.1132983 0.030840673 -0.34541209 -393.10259 0 732600 -393.10259 -393.10259 -0.14990852 -0.10989046 -0.19209917 -0.14773593 -393.10259 0 732700 -393.10259 -393.10259 -0.0090647579 -0.0081730118 -0.010347989 -0.0086732735 -393.10259 0 732800 -393.10259 -393.10259 -0.00089102548 -0.0060702136 0.0016367496 0.0017603876 -393.10259 0 732829 -393.10259 -393.10259 0.0044261883 0.0069531387 0.0027719157 0.0035535105 -393.10259 0 Loop time of 0.425254 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.099577648 -393.102593002 -393.102593002 Force two-norm initial, final = 0.603198 9.99738e-06 Force max component initial, final = 0.560706 8.36258e-06 Final line search alpha, max atom move = 1 8.36258e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33925 | 0.33925 | 0.33925 | 0.0 | 79.78 Neigh | 0.027441 | 0.027441 | 0.027441 | 0.0 | 6.45 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 3.49 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.12 Other | | 0.04311 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732829 -393.14936 -393.14936 -86.870753 -99.4935 147.54167 -308.66043 -393.14936 0 732900 -393.15076 -393.15076 -0.096450941 -5.6629801 -0.69615198 6.0697792 -393.15076 0 733000 -393.1508 -393.1508 2.7983714 2.6617731 5.1002059 0.6331352 -393.1508 0 733100 -393.1508 -393.1508 0.39000263 0.38197172 -0.34215163 1.1301878 -393.1508 0 733200 -393.1508 -393.1508 -0.010327678 0.014450923 -0.011315128 -0.034118829 -393.1508 0 733300 -393.1508 -393.1508 -0.019089322 -0.017678685 -0.021389037 -0.018200244 -393.1508 0 733400 -393.1508 -393.1508 -0.013299967 -0.0026774366 -0.031107115 -0.0061153487 -393.1508 0 733500 -393.1508 -393.1508 -0.0062873353 0.014184576 -0.011255211 -0.021791371 -393.1508 0 733525 -393.1508 -393.1508 0.0096211718 0.012217311 0.0060912121 0.010554992 -393.1508 0 Loop time of 0.454934 on 1 procs for 696 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.149363476 -393.150797993 -393.150797993 Force two-norm initial, final = 0.444222 2.12626e-05 Force max component initial, final = 0.371244 1.46938e-05 Final line search alpha, max atom move = 1 1.46938e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35941 | 0.35941 | 0.35941 | 0.0 | 79.00 Neigh | 0.034893 | 0.034893 | 0.034893 | 0.0 | 7.67 Comm | 0.016009 | 0.016009 | 0.016009 | 0.0 | 3.52 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.13 Other | | 0.04392 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733525 -393.17683 -393.17683 -42.172941 -142.74398 183.20814 -166.98298 -393.17683 0 733600 -393.1773 -393.1773 -0.72259064 -0.7168732 0.66766431 -2.118563 -393.1773 0 733700 -393.1773 -393.1773 0.25882478 1.731494 1.1266206 -2.0816403 -393.1773 0 733754 -393.1773 -393.1773 0.0079581319 0.014174412 -0.04340452 0.053104504 -393.1773 0 Loop time of 0.149524 on 1 procs for 229 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.176828938 -393.177301206 -393.177301206 Force two-norm initial, final = 0.349971 9.10619e-05 Force max component initial, final = 0.220331 6.38716e-05 Final line search alpha, max atom move = 1 6.38716e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11943 | 0.11943 | 0.11943 | 0.0 | 79.87 Neigh | 0.0098884 | 0.0098884 | 0.0098884 | 0.0 | 6.61 Comm | 0.0052118 | 0.0052118 | 0.0052118 | 0.0 | 3.49 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.03 Modify | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.12 Other | | 0.01477 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733754 -393.1829 -393.1829 4.4873667 -170.76858 210.48026 -26.249578 -393.1829 0 733800 -393.18299 -393.18299 3.8809555 3.0387409 4.5310669 4.0730588 -393.18299 0 733900 -393.18299 -393.18299 0.017193197 -0.41390302 -0.28718028 0.7526629 -393.18299 0 734000 -393.18299 -393.18299 -0.26113262 -0.29335547 -0.22671397 -0.26332843 -393.18299 0 734100 -393.18299 -393.18299 -7.4637433e-05 0.00020238187 2.9994271e-05 -0.00045628844 -393.18299 0 734169 -393.18299 -393.18299 2.8334912e-05 4.0677377e-05 1.6122777e-05 2.8204583e-05 -393.18299 0 Loop time of 0.284449 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.18289807 -393.182994987 -393.182994987 Force two-norm initial, final = 0.327901 6.43939e-08 Force max component initial, final = 0.253115 4.89305e-08 Final line search alpha, max atom move = 1 4.89305e-08 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23897 | 0.23897 | 0.23897 | 0.0 | 84.01 Neigh | 0.0045102 | 0.0045102 | 0.0045102 | 0.0 | 1.59 Comm | 0.0094922 | 0.0094922 | 0.0094922 | 0.0 | 3.34 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.16 Other | | 0.03095 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734169 -393.17104 -393.17104 24.25179 -221.24168 207.95468 86.04237 -393.17104 0 734200 -393.17123 -393.17123 6.1222813 3.6158665 11.685199 3.0657782 -393.17123 0 734300 -393.17123 -393.17123 -0.24084448 -0.41383803 -0.23962364 -0.069071779 -393.17123 0 734400 -393.17123 -393.17123 0.038711042 0.17616742 -0.044276601 -0.015757698 -393.17123 0 734500 -393.17123 -393.17123 0.058338993 0.10590465 -0.10903985 0.17815217 -393.17123 0 734600 -393.17123 -393.17123 -0.010515402 -0.0050236047 -0.01163599 -0.014886612 -393.17123 0 734700 -393.17123 -393.17123 -1.5898409e-05 2.8237007e-05 5.061556e-06 -8.0993789e-05 -393.17123 0 734800 -393.17123 -393.17123 -2.1983647e-06 -1.5082136e-06 -6.2202082e-07 -4.4648597e-06 -393.17123 0 734900 -393.17123 -393.17123 -3.9976334e-07 1.2582317e-08 -8.8436917e-07 -3.2750318e-07 -393.17123 0 734940 -393.17123 -393.17123 5.3421575e-09 -2.9034445e-08 1.963138e-09 4.3097779e-08 -393.17123 0 Loop time of 0.493188 on 1 procs for 771 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.171044402 -393.171233132 -393.171233132 Force two-norm initial, final = 0.380905 7.45616e-11 Force max component initial, final = 0.266058 5.18254e-11 Final line search alpha, max atom move = 1 5.18254e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41844 | 0.41844 | 0.41844 | 0.0 | 84.84 Neigh | 0.004595 | 0.004595 | 0.004595 | 0.0 | 0.93 Comm | 0.016038 | 0.016038 | 0.016038 | 0.0 | 3.25 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.14 Other | | 0.05328 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734940 -393.14593 -393.14593 32.735993 -257.57824 197.11293 158.67329 -393.14593 0 735000 -393.14635 -393.14635 -0.15554216 -4.3400082 -5.176795 9.0501768 -393.14635 0 735100 -393.14636 -393.14636 0.81991986 1.6123387 1.1571379 -0.30971702 -393.14636 0 735200 -393.14636 -393.14636 0.87338886 1.0461551 -0.39789713 1.9719086 -393.14636 0 735300 -393.14636 -393.14636 -0.99782927 -0.6212658 -1.1870065 -1.1852156 -393.14636 0 735400 -393.14636 -393.14636 0.013871265 0.0016798399 0.021690028 0.018243926 -393.14636 0 735478 -393.14636 -393.14636 -8.0561951e-06 -0.0014878714 0.0018760558 -0.00041235304 -393.14636 0 Loop time of 0.345671 on 1 procs for 538 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 = -393.145929265 -393.14635807 -393.14635807 Force two-norm initial, final = 0.438213 2.93184e-06 Force max component initial, final = 0.309764 2.25561e-06 Final line search alpha, max atom move = 1 2.25561e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28563 | 0.28563 | 0.28563 | 0.0 | 82.63 Neigh | 0.012248 | 0.012248 | 0.012248 | 0.0 | 3.54 Comm | 0.011488 | 0.011488 | 0.011488 | 0.0 | 3.32 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.14 Other | | 0.03573 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13189 ave 13189 max 13189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13189 Ave neighs/atom = 113.698 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735478 -393.11288 -393.11288 59.740643 -217.27609 185.71652 210.7815 -393.11288 0 735500 -393.11348 -393.11348 -3.3622996 -4.5773786 -11.254083 5.7445629 -393.11348 0 735600 -393.11353 -393.11353 -0.59099106 -1.6792027 3.9822061 -4.0759766 -393.11353 0 735700 -393.11353 -393.11353 -0.024111747 0.028226958 0.059586056 -0.16014825 -393.11353 0 735800 -393.11353 -393.11353 0.0043773786 0.0037616928 0.0047120379 0.004658405 -393.11353 0 735900 -393.11353 -393.11353 1.5880428e-06 1.8186688e-06 1.6319771e-06 1.3134825e-06 -393.11353 0 735963 -393.11353 -393.11353 3.8370027e-10 2.5772067e-09 3.0703187e-09 -4.4964246e-09 -393.11353 0 Loop time of 0.328985 on 1 procs for 485 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 = -393.112876065 -393.113531022 -393.113531022 Force two-norm initial, final = 0.4343 1.71693e-11 Force max component initial, final = 0.261306 5.40702e-12 Final line search alpha, max atom move = 1 5.40702e-12 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26911 | 0.26911 | 0.26911 | 0.0 | 81.80 Neigh | 0.013938 | 0.013938 | 0.013938 | 0.0 | 4.24 Comm | 0.011148 | 0.011148 | 0.011148 | 0.0 | 3.39 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.12 Other | | 0.03429 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13181 ave 13181 max 13181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13181 Ave neighs/atom = 113.629 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735963 -393.0783 -393.0783 88.25317 -130.42576 166.7058 228.47947 -393.0783 0 736000 -393.079 -393.079 33.310825 9.6580564 50.54444 39.729977 -393.079 0 736100 -393.07903 -393.07903 0.36986727 1.3554272 0.14668959 -0.39251494 -393.07903 0 736200 -393.07903 -393.07903 -0.14559394 -0.4670007 -0.54711234 0.57733122 -393.07903 0 736300 -393.07903 -393.07903 0.32409464 0.31230826 0.59140856 0.068567083 -393.07903 0 736400 -393.07903 -393.07903 -0.0053347919 -0.0057103542 -0.0048558205 -0.0054382008 -393.07903 0 736500 -393.07903 -393.07903 -2.7139232e-06 -4.9221873e-06 -2.8787092e-06 -3.4087314e-07 -393.07903 0 736566 -393.07903 -393.07903 -2.945096e-08 -6.7847594e-08 -7.6635924e-09 -1.2841694e-08 -393.07903 0 Loop time of 0.392658 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 = -393.078295101 -393.079034832 -393.079034832 Force two-norm initial, final = 0.384676 1.14298e-10 Force max component initial, final = 0.274799 8.1628e-11 Final line search alpha, max atom move = 1 8.1628e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31834 | 0.31834 | 0.31834 | 0.0 | 81.07 Neigh | 0.020167 | 0.020167 | 0.020167 | 0.0 | 5.14 Comm | 0.01351 | 0.01351 | 0.01351 | 0.0 | 3.44 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.13 Other | | 0.04003 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12973 ave 12973 max 12973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12973 Ave neighs/atom = 111.836 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736566 -393.04749 -393.04749 93.467532 -61.227977 137.71376 203.91682 -393.04749 0 736600 -393.04807 -393.04807 -1.302045 -1.0140421 -3.3379309 0.44583794 -393.04807 0 736700 -393.04811 -393.04811 2.0269982 3.6662435 0.87211644 1.5426348 -393.04811 0 736800 -393.04811 -393.04811 -0.0044455707 0.0013917277 0.0059850828 -0.020713523 -393.04811 0 736900 -393.04811 -393.04811 -0.00040815642 -0.0035129405 -0.0010209999 0.0033094711 -393.04811 0 737000 -393.04811 -393.04811 2.192951e-05 3.4223428e-05 2.1511923e-05 1.0053178e-05 -393.04811 0 737073 -393.04811 -393.04811 4.3302002e-09 1.2073076e-09 -1.0768189e-09 1.2860112e-08 -393.04811 0 Loop time of 0.327393 on 1 procs for 507 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.04748833 -393.048105859 -393.048105859 Force two-norm initial, final = 0.315835 4.47862e-11 Force max component initial, final = 0.245284 1.54686e-11 Final line search alpha, max atom move = 1 1.54686e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26825 | 0.26825 | 0.26825 | 0.0 | 81.94 Neigh | 0.013721 | 0.013721 | 0.013721 | 0.0 | 4.19 Comm | 0.011087 | 0.011087 | 0.011087 | 0.0 | 3.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.12 Other | | 0.03384 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12947 Ave neighs/atom = 111.612 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737073 -393.02341 -393.02341 74.858402 -32.996962 101.73375 155.83842 -393.02341 0 737100 -393.02377 -393.02377 -10.69962 -27.221911 -4.1561648 -0.720783 -393.02377 0 737200 -393.02379 -393.02379 0.080318013 0.072621946 -0.028647599 0.19697969 -393.02379 0 737300 -393.02379 -393.02379 -0.077124243 -0.05408085 -0.096937818 -0.080354062 -393.02379 0 737400 -393.02379 -393.02379 -0.00077734136 0.00047727414 -0.0082695608 0.0054602626 -393.02379 0 737500 -393.02379 -393.02379 0.00013681858 0.00016933843 0.00014639597 9.4721327e-05 -393.02379 0 737600 -393.02379 -393.02379 -1.1923174e-07 -1.2108498e-07 -1.1768052e-07 -1.1892971e-07 -393.02379 0 737647 -393.02379 -393.02379 1.5612943e-08 1.3171241e-08 2.1782145e-08 1.1885444e-08 -393.02379 0 Loop time of 0.367326 on 1 procs for 574 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.023409014 -393.023792717 -393.023792717 Force two-norm initial, final = 0.23652 3.66665e-11 Force max component initial, final = 0.187474 2.62052e-11 Final line search alpha, max atom move = 1 2.62052e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30745 | 0.30745 | 0.30745 | 0.0 | 83.70 Neigh | 0.008599 | 0.008599 | 0.008599 | 0.0 | 2.34 Comm | 0.012134 | 0.012134 | 0.012134 | 0.0 | 3.30 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.14 Other | | 0.03852 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12932 ave 12932 max 12932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12932 Ave neighs/atom = 111.483 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737647 -393.00699 -393.00699 40.37411 -36.731793 62.180209 95.673916 -393.00699 0 737700 -393.00714 -393.00714 -0.34827037 0.18437117 -0.43606233 -0.79311994 -393.00714 0 737800 -393.00715 -393.00715 0.52264155 0.59319859 0.24497317 0.7297529 -393.00715 0 737900 -393.00715 -393.00715 -0.026696094 -0.010128543 -0.060821785 -0.0091379536 -393.00715 0 738000 -393.00715 -393.00715 -0.00012186803 -0.010455633 0.0072320057 0.0028580232 -393.00715 0 738049 -393.00715 -393.00715 0.00013267678 3.9019642e-05 0.00016545844 0.00019355226 -393.00715 0 Loop time of 0.238825 on 1 procs for 402 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 = -393.006991207 -393.007146399 -393.007146399 Force two-norm initial, final = 0.150012 9.26434e-07 Force max component initial, final = 0.115107 2.32863e-07 Final line search alpha, max atom move = 1 2.32863e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19835 | 0.19835 | 0.19835 | 0.0 | 83.05 Neigh | 0.008116 | 0.008116 | 0.008116 | 0.0 | 3.40 Comm | 0.0079491 | 0.0079491 | 0.0079491 | 0.0 | 3.33 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.14 Other | | 0.02401 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12936 ave 12936 max 12936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12936 Ave neighs/atom = 111.517 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738049 -392.99826 -392.99826 11.248997 -27.22281 23.862452 37.10735 -392.99826 0 738100 -392.99829 -392.99829 1.9356333 1.3614288 2.020893 2.4245781 -392.99829 0 738200 -392.99829 -392.99829 0.91233383 1.1615396 1.4193735 0.1560884 -392.99829 0 738300 -392.99829 -392.99829 0.33998381 0.9709794 0.51106875 -0.46209671 -392.99829 0 738400 -392.99829 -392.99829 0.22024358 0.20608874 0.30916854 0.14547345 -392.99829 0 738500 -392.99829 -392.99829 -0.002965949 -0.00065893222 -0.0015764306 -0.0066624843 -392.99829 0 738600 -392.99829 -392.99829 6.6018889e-05 0.00020747 0.00040944053 -0.00041885386 -392.99829 0 738700 -392.99829 -392.99829 2.3856348e-05 2.7597218e-05 9.3770196e-06 3.4594808e-05 -392.99829 0 738800 -392.99829 -392.99829 -4.1728729e-06 -9.4120588e-07 -2.2986683e-06 -9.2787446e-06 -392.99829 0 738844 -392.99829 -392.99829 -6.8513792e-09 -8.5422521e-09 -1.6373087e-09 -1.0374577e-08 -392.99829 0 Loop time of 0.462694 on 1 procs for 795 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.998259412 -392.998286075 -392.998286075 Force two-norm initial, final = 0.0646411 1.76484e-11 Force max component initial, final = 0.0446471 1.24824e-11 Final line search alpha, max atom move = 1 1.24824e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3957 | 0.3957 | 0.3957 | 0.0 | 85.52 Neigh | 0.0029678 | 0.0029678 | 0.0029678 | 0.0 | 0.64 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 3.23 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.14 Other | | 0.04829 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12944 ave 12944 max 12944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12944 Ave neighs/atom = 111.586 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738844 -392.9974 -392.9974 -6.3678877 8.6015149 -12.373318 -15.33186 -392.9974 0 738900 -392.99741 -392.99741 -0.887802 -1.7251733 -1.2170138 0.27878111 -392.99741 0 739000 -392.99741 -392.99741 -0.15004549 -0.47683383 -0.10277757 0.12947492 -392.99741 0 739100 -392.99741 -392.99741 -0.0017935294 -0.0052063435 -0.0011147792 0.00094053451 -392.99741 0 739200 -392.99741 -392.99741 2.868587e-05 0.00044399083 -0.00069130547 0.00033337225 -392.99741 0 739300 -392.99741 -392.99741 3.5007675e-06 -1.4541742e-06 8.7307954e-06 3.2256813e-06 -392.99741 0 739400 -392.99741 -392.99741 1.6248169e-08 1.6229151e-08 5.8474364e-08 -2.5959009e-08 -392.99741 0 739405 -392.99741 -392.99741 -2.801178e-09 -2.0312141e-09 3.5221346e-10 -6.7245333e-09 -392.99741 0 Loop time of 0.334376 on 1 procs for 561 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 = -392.997403721 -392.997411542 -392.997411542 Force two-norm initial, final = 0.0275733 2.09463e-11 Force max component initial, final = 0.0184474 8.09103e-12 Final line search alpha, max atom move = 1 8.09103e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28518 | 0.28518 | 0.28518 | 0.0 | 85.29 Neigh | 0.0026052 | 0.0026052 | 0.0026052 | 0.0 | 0.78 Comm | 0.010887 | 0.010887 | 0.010887 | 0.0 | 3.26 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.14 Other | | 0.03513 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12952 Ave neighs/atom = 111.655 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739405 -393.00458 -393.00458 -29.206814 30.247618 -48.845593 -69.022466 -393.00458 0 739500 -393.00467 -393.00467 -3.3023123 -2.9795925 -6.9119329 -0.015411655 -393.00467 0 739600 -393.00468 -393.00468 -0.42464169 0.17129062 0.39667335 -1.8418891 -393.00468 0 739700 -393.00468 -393.00468 0.28181957 0.24525648 0.0059190812 0.59428315 -393.00468 0 739800 -393.00468 -393.00468 0.073149866 0.2588917 0.038080923 -0.077523029 -393.00468 0 739900 -393.00468 -393.00468 0.0038625626 0.017106559 -0.039148575 0.033629704 -393.00468 0 740000 -393.00468 -393.00468 0.00018457177 0.0002293357 0.00022821072 9.616889e-05 -393.00468 0 740100 -393.00468 -393.00468 1.0604118e-05 -5.082588e-06 -3.9390031e-05 7.6284972e-05 -393.00468 0 740200 -393.00468 -393.00468 -5.8730214e-08 -4.4008315e-08 -8.0166401e-08 -5.2015925e-08 -393.00468 0 740209 -393.00468 -393.00468 3.502204e-08 2.1768233e-08 8.2064918e-09 7.5091396e-08 -393.00468 0 Loop time of 0.4881 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.00458134 -393.004677167 -393.004677167 Force two-norm initial, final = 0.11263 1.0159e-10 Force max component initial, final = 0.0830475 9.03508e-11 Final line search alpha, max atom move = 1 9.03508e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41185 | 0.41185 | 0.41185 | 0.0 | 84.38 Neigh | 0.0080469 | 0.0080469 | 0.0080469 | 0.0 | 1.65 Comm | 0.015971 | 0.015971 | 0.015971 | 0.0 | 3.27 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.04 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.14 Other | | 0.05137 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740209 -393.02002 -393.02002 -60.60992 27.896598 -86.223358 -123.503 -393.02002 0 740300 -393.02032 -393.02032 -0.35153224 -0.76177017 -0.35333358 0.060507014 -393.02032 0 740400 -393.02032 -393.02032 0.89171835 0.83483924 0.63482289 1.2054929 -393.02032 0 740500 -393.02032 -393.02032 1.0883978 1.0585367 0.90674468 1.2999119 -393.02032 0 740600 -393.02032 -393.02032 0.25096548 0.26679928 -0.34099466 0.82709182 -393.02032 0 740700 -393.02032 -393.02032 0.077372685 -0.14887418 0.10332322 0.27766901 -393.02032 0 740800 -393.02032 -393.02032 0.048075155 0.1392251 -0.0027175612 0.0077179319 -393.02032 0 740900 -393.02032 -393.02032 0.0042902378 0.0073733166 0.016018423 -0.010521026 -393.02032 0 740961 -393.02032 -393.02032 -0.00040205323 -0.00077035132 2.2906652e-05 -0.00045871501 -393.02032 0 Loop time of 0.468649 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.020023796 -393.020319571 -393.020319571 Force two-norm initial, final = 0.19236 1.08096e-06 Force max component initial, final = 0.148592 9.26708e-07 Final line search alpha, max atom move = 1 9.26708e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39254 | 0.39254 | 0.39254 | 0.0 | 83.76 Neigh | 0.010033 | 0.010033 | 0.010033 | 0.0 | 2.14 Comm | 0.015384 | 0.015384 | 0.015384 | 0.0 | 3.28 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.14 Other | | 0.04994 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12968 ave 12968 max 12968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12968 Ave neighs/atom = 111.793 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740961 -393.04348 -393.04348 -80.234348 43.914701 -120.748 -163.86974 -393.04348 0 741000 -393.04398 -393.04398 -5.5891097 -12.499648 -2.0866768 -2.1810048 -393.04398 0 741100 -393.04401 -393.04401 -1.3152851 -3.7114196 -2.5859305 2.3514947 -393.04401 0 741200 -393.04401 -393.04401 -0.44222189 -0.52098566 0.2374582 -1.0431382 -393.04401 0 741300 -393.04401 -393.04401 0.44068975 -0.085181346 0.83541545 0.57183514 -393.04401 0 741400 -393.04401 -393.04401 0.010322962 0.0025665126 -0.011976055 0.04037843 -393.04401 0 741500 -393.04401 -393.04401 -0.001807532 -0.007366424 -0.00049783782 0.0024416658 -393.04401 0 741600 -393.04401 -393.04401 0.018830189 0.0087914104 0.031397298 0.016301858 -393.04401 0 741700 -393.04401 -393.04401 0.0042793076 0.0030190644 0.003316459 0.0065023994 -393.04401 0 741800 -393.04401 -393.04401 6.9436211e-07 2.1191912e-06 9.484845e-07 -9.8458937e-07 -393.04401 0 741900 -393.04401 -393.04401 -1.622998e-06 -1.650072e-06 -1.7750585e-06 -1.4438637e-06 -393.04401 0 742000 -393.04401 -393.04401 6.3166958e-08 -3.6917694e-08 4.7628049e-08 1.7879052e-07 -393.04401 0 742089 -393.04401 -393.04401 1.8581373e-09 4.3033495e-11 1.6785948e-09 3.8527835e-09 -393.04401 0 Loop time of 0.689279 on 1 procs for 1128 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.043480993 -393.044008112 -393.044008112 Force two-norm initial, final = 0.260918 1.6897e-11 Force max component initial, final = 0.19714 4.63509e-12 Final line search alpha, max atom move = 1 4.63509e-12 Iterations, force evaluations = 1128 2255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57254 | 0.57254 | 0.57254 | 0.0 | 83.06 Neigh | 0.020772 | 0.020772 | 0.020772 | 0.0 | 3.01 Comm | 0.023394 | 0.023394 | 0.023394 | 0.0 | 3.39 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.13 Other | | 0.07146 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12983 ave 12983 max 12983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12983 Ave neighs/atom = 111.922 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742089 -393.07285 -393.07285 -74.48722 102.06263 -148.89948 -176.62481 -393.07285 0 742100 -393.07338 -393.07338 -12.096627 -44.228592 15.115623 -7.1769114 -393.07338 0 742200 -393.07349 -393.07349 0.36353214 6.5333532 -4.6776053 -0.76515149 -393.07349 0 742300 -393.0735 -393.0735 0.51748134 0.53921579 0.64906288 0.36416535 -393.0735 0 742400 -393.0735 -393.0735 -8.451855e-05 0.00058976503 -0.0012046218 0.00036130117 -393.0735 0 742500 -393.0735 -393.0735 -1.5205756e-07 -8.821764e-06 8.7393034e-06 -3.7371209e-07 -393.0735 0 742502 -393.0735 -393.0735 -8.4464734e-07 -4.261346e-06 -3.8412984e-06 5.5687024e-06 -393.0735 0 Loop time of 0.25299 on 1 procs for 413 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.072847751 -393.073496032 -393.073496032 Force two-norm initial, final = 0.314243 1.44896e-08 Force max component initial, final = 0.212459 6.6988e-09 Final line search alpha, max atom move = 1 6.6988e-09 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20365 | 0.20365 | 0.20365 | 0.0 | 80.50 Neigh | 0.015285 | 0.015285 | 0.015285 | 0.0 | 6.04 Comm | 0.0087008 | 0.0087008 | 0.0087008 | 0.0 | 3.44 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.13 Other | | 0.02495 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742502 -393.10356 -393.10356 -44.987876 190.67432 -168.79031 -156.84764 -393.10356 0 742600 -393.10414 -393.10414 -1.0495772 -0.32942397 -0.053515801 -2.7657919 -393.10414 0 742700 -393.10414 -393.10414 -0.87846721 -0.74012009 -1.638848 -0.25643359 -393.10414 0 742800 -393.10414 -393.10414 -0.73118506 -0.14157425 -0.89970156 -1.1522794 -393.10414 0 742900 -393.10414 -393.10414 0.078184696 0.08756121 0.051307213 0.095685665 -393.10414 0 743000 -393.10414 -393.10414 0.012985432 0.027482065 7.4902577e-05 0.011399328 -393.10414 0 743100 -393.10414 -393.10414 0.051889206 0.016762306 0.06915677 0.069748542 -393.10414 0 743162 -393.10414 -393.10414 0.0068867558 -0.0096591868 0.016141364 0.01417809 -393.10414 0 Loop time of 0.399306 on 1 procs for 660 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 = -393.103557003 -393.104144119 -393.104144119 Force two-norm initial, final = 0.367426 3.00045e-05 Force max component initial, final = 0.229332 1.94164e-05 Final line search alpha, max atom move = 1 1.94164e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33039 | 0.33039 | 0.33039 | 0.0 | 82.74 Neigh | 0.013658 | 0.013658 | 0.013658 | 0.0 | 3.42 Comm | 0.013562 | 0.013562 | 0.013562 | 0.0 | 3.40 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.14 Other | | 0.04101 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743162 -393.12941 -393.12941 -14.605264 256.97665 -181.99537 -118.79707 -393.12941 0 743200 -393.12981 -393.12981 -1.6066191 0.241741 -1.408986 -3.6526122 -393.12981 0 743300 -393.12982 -393.12982 0.0041856783 -0.12269088 -1.3097035 1.4449514 -393.12982 0 743400 -393.12982 -393.12982 0.59560641 0.80675375 0.22360986 0.75645562 -393.12982 0 743500 -393.12982 -393.12982 -0.011409867 -0.081650196 -0.059677612 0.10709821 -393.12982 0 743600 -393.12982 -393.12982 0.0016110174 0.0026723392 7.0625403e-05 0.0020900875 -393.12982 0 743700 -393.12982 -393.12982 5.9980027e-05 -1.2771099e-05 0.00010191476 9.0796424e-05 -393.12982 0 743800 -393.12982 -393.12982 7.1670586e-08 -7.6865042e-07 6.2995762e-07 3.5370456e-07 -393.12982 0 743815 -393.12982 -393.12982 -6.4160514e-08 -3.0052462e-07 -1.1658412e-07 2.246272e-07 -393.12982 0 Loop time of 0.393427 on 1 procs for 653 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.129408174 -393.129822545 -393.129822545 Force two-norm initial, final = 0.409015 5.77129e-10 Force max component initial, final = 0.309053 3.61278e-10 Final line search alpha, max atom move = 1 3.61278e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32777 | 0.32777 | 0.32777 | 0.0 | 83.31 Neigh | 0.010753 | 0.010753 | 0.010753 | 0.0 | 2.73 Comm | 0.013111 | 0.013111 | 0.013111 | 0.0 | 3.33 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.13 Other | | 0.04115 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743815 -393.14492 -393.14492 -12.844853 238.22109 -195.33661 -81.419038 -393.14492 0 743900 -393.14515 -393.14515 0.69526801 -2.0234469 5.8083359 -1.699085 -393.14515 0 744000 -393.14515 -393.14515 -0.22718156 -0.20698271 -0.30531222 -0.16924976 -393.14515 0 744100 -393.14515 -393.14515 -0.16284858 -0.089108558 -0.31587868 -0.083558502 -393.14515 0 744200 -393.14515 -393.14515 -0.18631054 0.13449741 -0.25348878 -0.43994024 -393.14515 0 744300 -393.14515 -393.14515 0.00018257546 0.00042173553 0.0016674782 -0.0015414873 -393.14515 0 744346 -393.14515 -393.14515 2.2547394e-06 -1.1394272e-06 -8.1849403e-06 1.6088586e-05 -393.14515 0 Loop time of 0.307385 on 1 procs for 531 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.144924715 -393.145152164 -393.145152164 Force two-norm initial, final = 0.385068 1.09771e-07 Force max component initial, final = 0.286488 3.19186e-08 Final line search alpha, max atom move = 1 3.19186e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25852 | 0.25852 | 0.25852 | 0.0 | 84.10 Neigh | 0.0065706 | 0.0065706 | 0.0065706 | 0.0 | 2.14 Comm | 0.010134 | 0.010134 | 0.010134 | 0.0 | 3.30 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.14 Other | | 0.03167 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744346 -393.1458 -393.1458 -18.518697 179.1354 -210.61905 -24.072439 -393.1458 0 744400 -393.14588 -393.14588 -0.38694973 0.39284746 -1.499592 -0.054104681 -393.14588 0 744500 -393.14588 -393.14588 -0.2102961 0.084670519 0.11973045 -0.83528926 -393.14588 0 744600 -393.14588 -393.14588 -0.08935483 -0.563807 0.3330592 -0.037316685 -393.14588 0 744700 -393.14588 -393.14588 -0.44196235 -0.29684361 -0.46230214 -0.56674128 -393.14588 0 744800 -393.14588 -393.14588 0.00063236643 -0.0052981625 0.0026947578 0.0045005041 -393.14588 0 744890 -393.14588 -393.14588 -0.00037978899 -0.00056946872 -0.0014277466 0.00085784831 -393.14588 0 Loop time of 0.328345 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.145798571 -393.145882358 -393.145882358 Force two-norm initial, final = 0.333984 2.12743e-06 Force max component initial, final = 0.253287 1.71746e-06 Final line search alpha, max atom move = 1 1.71746e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28096 | 0.28096 | 0.28096 | 0.0 | 85.57 Neigh | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.26 Comm | 0.010639 | 0.010639 | 0.010639 | 0.0 | 3.24 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.14 Other | | 0.03536 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744890 -393.12786 -393.12786 12.063042 148.33281 -200.40482 88.261135 -393.12786 0 744900 -393.12807 -393.12807 -28.710217 -2.0612114 -43.771755 -40.297684 -393.12807 0 745000 -393.12811 -393.12811 0.55849348 0.65239581 1.7067288 -0.68364419 -393.12811 0 745100 -393.12811 -393.12811 -0.034385258 -0.090845038 -0.0087078719 -0.0036028634 -393.12811 0 745200 -393.12811 -393.12811 -0.010080574 0.026397508 -0.035378742 -0.021260489 -393.12811 0 745300 -393.12811 -393.12811 -9.0780533e-05 -0.00037778363 0.0028090386 -0.0027035966 -393.12811 0 745400 -393.12811 -393.12811 -1.6508014e-07 1.4122721e-05 -1.3997226e-05 -6.2073512e-07 -393.12811 0 745483 -393.12811 -393.12811 3.7619776e-07 5.6397253e-07 4.2630615e-07 1.3831461e-07 -393.12811 0 Loop time of 0.35061 on 1 procs for 593 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 = -393.127864563 -393.128108595 -393.128108595 Force two-norm initial, final = 0.321326 8.69916e-10 Force max component initial, final = 0.240998 6.78077e-10 Final line search alpha, max atom move = 1 6.78077e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29369 | 0.29369 | 0.29369 | 0.0 | 83.76 Neigh | 0.0080204 | 0.0080204 | 0.0080204 | 0.0 | 2.29 Comm | 0.01165 | 0.01165 | 0.01165 | 0.0 | 3.32 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.13 Other | | 0.03666 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745483 -393.08886 -393.08886 59.274158 113.73243 -173.55919 237.64923 -393.08886 0 745500 -393.08978 -393.08978 -6.3828176 -7.9843962 -0.48436811 -10.679688 -393.08978 0 745600 -393.0899 -393.0899 -0.44589102 -0.96644515 -0.058065624 -0.31316229 -393.0899 0 745700 -393.0899 -393.0899 0.066443574 0.13908564 0.053461456 0.0067836268 -393.0899 0 745800 -393.0899 -393.0899 0.075522395 0.24978681 -0.10920336 0.085983738 -393.0899 0 745900 -393.0899 -393.0899 -0.056713534 -0.19880043 -0.073753422 0.10241325 -393.0899 0 746000 -393.0899 -393.0899 -0.00035830282 -0.00032097414 -3.2807098e-05 -0.00072112722 -393.0899 0 746100 -393.0899 -393.0899 -4.3138431e-07 -7.3088433e-06 -3.1969178e-06 9.2116082e-06 -393.0899 0 746200 -393.0899 -393.0899 -1.6585704e-07 -1.0164644e-06 6.1221397e-07 -9.3320693e-08 -393.0899 0 746206 -393.0899 -393.0899 -4.63239e-07 -5.4753002e-07 -4.3580034e-07 -4.0638665e-07 -393.0899 0 Loop time of 0.435882 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.088858902 -393.089897405 -393.089897405 Force two-norm initial, final = 0.393106 9.82812e-10 Force max component initial, final = 0.285792 6.58442e-10 Final line search alpha, max atom move = 1 6.58442e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35953 | 0.35953 | 0.35953 | 0.0 | 82.48 Neigh | 0.015078 | 0.015078 | 0.015078 | 0.0 | 3.46 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 3.43 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.15 Other | | 0.04556 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746206 -393.02993 -393.02993 117.84688 79.569391 -132.94428 406.91553 -393.02993 0 746300 -393.03246 -393.03246 -1.1668305 -1.3151172 -4.9767289 2.7913545 -393.03246 0 746400 -393.03248 -393.03248 -0.81254227 -0.41693418 -1.6500415 -0.37065113 -393.03248 0 746500 -393.03248 -393.03248 -2.0910187 -1.3407082 -0.84637115 -4.0859768 -393.03248 0 746600 -393.03248 -393.03248 0.24957117 1.2582812 -0.34348652 -0.16608117 -393.03248 0 746700 -393.03248 -393.03248 0.0049140192 0.02241815 -0.016392309 0.0087162168 -393.03248 0 746748 -393.03248 -393.03248 0.00016172052 0.00061968168 -0.00042170651 0.00028718638 -393.03248 0 Loop time of 0.339815 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.029931492 -393.032480627 -393.032480627 Force two-norm initial, final = 0.548161 1.20101e-06 Force max component initial, final = 0.489394 7.45434e-07 Final line search alpha, max atom move = 1 7.45434e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26675 | 0.26675 | 0.26675 | 0.0 | 78.50 Neigh | 0.026338 | 0.026338 | 0.026338 | 0.0 | 7.75 Comm | 0.01235 | 0.01235 | 0.01235 | 0.0 | 3.63 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.13 Other | | 0.03384 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746748 -392.95651 -392.95651 185.01682 64.459989 -78.317612 568.90807 -392.95651 0 746800 -392.96083 -392.96083 0.49349321 -7.4241686 3.1242713 5.7803769 -392.96083 0 746900 -392.96097 -392.96097 -10.203415 -12.464654 -9.556658 -8.5889334 -392.96097 0 747000 -392.96097 -392.96097 -0.056419462 -1.4917971 -0.34912414 1.6716629 -392.96097 0 747100 -392.96097 -392.96097 -0.065481955 -0.35038147 -0.112445 0.2663806 -392.96097 0 747200 -392.96097 -392.96097 -0.037192522 -0.036357152 -0.022043387 -0.053177029 -392.96097 0 747300 -392.96097 -392.96097 -0.0016931551 0.0012235125 0.00036024029 -0.0066632181 -392.96097 0 747400 -392.96097 -392.96097 0.00020851504 0.00078974995 0.0015550183 -0.0017192231 -392.96097 0 747500 -392.96097 -392.96097 -1.6982903e-07 -1.6422374e-05 1.5341652e-05 5.7123478e-07 -392.96097 0 747580 -392.96097 -392.96097 8.8410027e-09 9.0259006e-09 7.8875607e-09 9.6095469e-09 -392.96097 0 Loop time of 0.518482 on 1 procs for 832 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 = -392.956512541 -392.960972033 -392.960972033 Force two-norm initial, final = 0.727321 2.33847e-11 Force max component initial, final = 0.684345 1.15569e-11 Final line search alpha, max atom move = 1 1.15569e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42126 | 0.42126 | 0.42126 | 0.0 | 81.25 Neigh | 0.023756 | 0.023756 | 0.023756 | 0.0 | 4.58 Comm | 0.018104 | 0.018104 | 0.018104 | 0.0 | 3.49 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.13 Other | | 0.05453 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747580 -392.87637 -392.87637 232.79808 47.653155 -30.338694 681.07979 -392.87637 0 747600 -392.8818 -392.8818 -7.1684359 3.2939018 -9.3810333 -15.418176 -392.8818 0 747700 -392.88234 -392.88234 -3.8890026 -2.1492017 -3.0293251 -6.488481 -392.88234 0 747800 -392.88235 -392.88235 -0.10887607 -0.13425951 -0.19371876 0.0013500598 -392.88235 0 747900 -392.88235 -392.88235 -0.21338987 -0.28999649 -0.082757542 -0.26741557 -392.88235 0 748000 -392.88235 -392.88235 -0.015769239 -0.014976755 -0.0085894095 -0.023741553 -392.88235 0 748100 -392.88235 -392.88235 -9.1109103e-05 -0.0015077134 0.0028299351 -0.001595549 -392.88235 0 748200 -392.88235 -392.88235 -0.0010193941 -0.00069955203 -0.0014170521 -0.0009415781 -392.88235 0 748300 -392.88235 -392.88235 -0.0001368555 -0.00024195508 -0.00026239506 9.3783649e-05 -392.88235 0 748333 -392.88235 -392.88235 1.9502805e-07 2.9492199e-06 -1.6483764e-06 -7.1575933e-07 -392.88235 0 Loop time of 0.474984 on 1 procs for 753 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 = -392.876372256 -392.882347579 -392.882347579 Force two-norm initial, final = 0.858739 1.08704e-08 Force max component initial, final = 0.819514 3.55054e-09 Final line search alpha, max atom move = 1 3.55054e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.387 | 0.387 | 0.387 | 0.0 | 81.48 Neigh | 0.021192 | 0.021192 | 0.021192 | 0.0 | 4.46 Comm | 0.016421 | 0.016421 | 0.016421 | 0.0 | 3.46 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.14 Other | | 0.04959 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748333 -392.79613 -392.79613 246.48068 17.809154 -6.4330133 728.0659 -392.79613 0 748400 -392.80251 -392.80251 -3.5632085 -4.5791873 -6.9102667 0.79982836 -392.80251 0 748500 -392.80265 -392.80265 -0.9990603 -2.1247171 -3.0870721 2.2146083 -392.80265 0 748600 -392.80265 -392.80265 0.63081545 0.40873487 0.61673862 0.86697285 -392.80265 0 748700 -392.80265 -392.80265 -0.022113651 -0.05319064 -0.078292014 0.065141701 -392.80265 0 748800 -392.80265 -392.80265 0.048768 -0.029442068 0.0028151249 0.17293094 -392.80265 0 748900 -392.80265 -392.80265 0.0079757732 0.0017638593 0.010267546 0.011895914 -392.80265 0 748939 -392.80265 -392.80265 -0.0025938347 -0.038029154 -0.016938341 0.047185991 -392.80265 0 Loop time of 0.40546 on 1 procs for 606 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.796131227 -392.802650007 -392.802650007 Force two-norm initial, final = 0.913943 8.04045e-05 Force max component initial, final = 0.876378 5.67878e-05 Final line search alpha, max atom move = 1 5.67878e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32148 | 0.32148 | 0.32148 | 0.0 | 79.29 Neigh | 0.026992 | 0.026992 | 0.026992 | 0.0 | 6.66 Comm | 0.014488 | 0.014488 | 0.014488 | 0.0 | 3.57 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.14 Other | | 0.04183 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748939 -392.71957 -392.71957 235.43094 -17.646017 1.9528684 721.98596 -392.71957 0 749000 -392.72567 -392.72567 16.888404 -14.169213 -14.664325 79.49875 -392.72567 0 749100 -392.7258 -392.7258 -4.0489015 -3.3475784 -2.8474775 -5.9516487 -392.7258 0 749200 -392.7258 -392.7258 -2.1327945 -3.5789158 -0.47756092 -2.3419069 -392.7258 0 749300 -392.7258 -392.7258 0.28536664 -0.26631873 0.53490869 0.58750994 -392.7258 0 749400 -392.7258 -392.7258 -0.00025074438 -0.0011977962 -0.0010521142 0.0014976772 -392.7258 0 749480 -392.7258 -392.7258 -3.8844358e-05 -0.00026714177 2.8479618e-06 0.00014776074 -392.7258 0 Loop time of 0.349201 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.719565724 -392.725801576 -392.725801576 Force two-norm initial, final = 0.905366 3.75705e-07 Force max component initial, final = 0.869408 3.21876e-07 Final line search alpha, max atom move = 1 3.21876e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26796 | 0.26796 | 0.26796 | 0.0 | 76.74 Neigh | 0.033871 | 0.033871 | 0.033871 | 0.0 | 9.70 Comm | 0.013005 | 0.013005 | 0.013005 | 0.0 | 3.72 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.12 Other | | 0.03385 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749480 -392.64887 -392.64887 217.75282 -44.452764 12.666118 685.04512 -392.64887 0 749500 -392.65366 -392.65366 41.424227 -28.31776 47.008902 105.58154 -392.65366 0 749600 -392.65439 -392.65439 -3.9204838 -4.8221367 -3.7587852 -3.1805295 -392.65439 0 749700 -392.6544 -392.6544 0.57657735 -0.55620301 0.87112836 1.4148067 -392.6544 0 749800 -392.6544 -392.6544 0.23523911 0.59881756 -0.15231067 0.25921043 -392.6544 0 749900 -392.6544 -392.6544 -0.014228195 0.015664238 -0.053628005 -0.0047208178 -392.6544 0 749973 -392.6544 -392.6544 0.0034265574 0.0068129479 0.00089981447 0.0025669099 -392.6544 0 Loop time of 0.311661 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.648870263 -392.654400331 -392.654400331 Force two-norm initial, final = 0.85986 8.8581e-06 Force max component initial, final = 0.825253 8.21202e-06 Final line search alpha, max atom move = 1 8.21202e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24647 | 0.24647 | 0.24647 | 0.0 | 79.08 Neigh | 0.022706 | 0.022706 | 0.022706 | 0.0 | 7.29 Comm | 0.011034 | 0.011034 | 0.011034 | 0.0 | 3.54 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.13 Other | | 0.03095 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749973 -392.64808 -392.64808 1.1041596 0.33376804 -37.831247 40.809958 -392.64808 0 750000 -392.6481 -392.6481 -0.4457185 0.31108957 0.9390027 -2.5872478 -392.6481 0 750100 -392.6481 -392.6481 0.03479366 -0.15381315 0.086358435 0.17183569 -392.6481 0 750200 -392.6481 -392.6481 0.0073477876 0.055200853 0.025545059 -0.058702549 -392.6481 0 750300 -392.6481 -392.6481 0.03215517 0.029885702 0.065552567 0.0010272399 -392.6481 0 750400 -392.6481 -392.6481 -0.00099037179 -0.00092944168 -0.0011211149 -0.00092055881 -392.6481 0 750500 -392.6481 -392.6481 -7.8201188e-06 -2.336444e-06 -1.3648307e-05 -7.4756057e-06 -392.6481 0 750600 -392.6481 -392.6481 2.1609685e-08 1.7895213e-08 2.5611634e-08 2.1322207e-08 -392.6481 0 750644 -392.6481 -392.6481 -4.9868856e-09 -6.2696196e-09 -3.46616e-09 -5.2248771e-09 -392.6481 0 Loop time of 0.38667 on 1 procs for 671 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 = -392.648077612 -392.648100207 -392.648100207 Force two-norm initial, final = 0.0685165 1.36967e-11 Force max component initial, final = 0.0491815 7.55574e-12 Final line search alpha, max atom move = 1 7.55574e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32858 | 0.32858 | 0.32858 | 0.0 | 84.98 Neigh | 0.0034919 | 0.0034919 | 0.0034919 | 0.0 | 0.90 Comm | 0.012673 | 0.012673 | 0.012673 | 0.0 | 3.28 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.15 Other | | 0.04121 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750644 -392.5786 -392.5786 203.01217 -53.4806 30.61991 631.8972 -392.5786 0 750700 -392.58312 -392.58312 8.4970098 -13.465522 35.708283 3.2482685 -392.58312 0 750800 -392.58327 -392.58327 -6.6171644 -3.8619573 -7.9581034 -8.0314326 -392.58327 0 750900 -392.58327 -392.58327 -0.0091808989 0.01764729 0.0056322879 -0.050822275 -392.58327 0 751000 -392.58327 -392.58327 -0.00066527159 -0.0030433288 -0.0025775318 0.0036250458 -392.58327 0 751100 -392.58327 -392.58327 7.5636455e-07 1.2198023e-06 6.9182617e-06 -5.8689703e-06 -392.58327 0 751200 -392.58327 -392.58327 4.0029498e-09 -1.8855052e-08 -6.343978e-09 3.7207879e-08 -392.58327 0 751227 -392.58327 -392.58327 -6.1302465e-10 2.332775e-09 1.0934082e-08 -1.5105931e-08 -392.58327 0 Loop time of 0.48092 on 1 procs for 583 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 = -392.578599026 -392.583273208 -392.583273208 Force two-norm initial, final = 0.79459 3.09444e-11 Force max component initial, final = 0.761529 1.82029e-11 Final line search alpha, max atom move = 1 1.82029e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40233 | 0.40233 | 0.40233 | 0.0 | 83.66 Neigh | 0.024953 | 0.024953 | 0.024953 | 0.0 | 5.19 Comm | 0.013729 | 0.013729 | 0.013729 | 0.0 | 2.85 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.10 Other | | 0.03932 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751227 -392.52308 -392.52308 165.1116 -79.215974 41.985594 532.56518 -392.52308 0 751300 -392.5264 -392.5264 3.8206912 25.075873 25.211642 -38.825441 -392.5264 0 751400 -392.52644 -392.52644 0.027031716 0.11654261 0.017158798 -0.052606255 -392.52644 0 751500 -392.52644 -392.52644 -0.20469015 -0.22432044 -0.15711798 -0.23263203 -392.52644 0 751600 -392.52644 -392.52644 0.34631248 0.79079608 0.12754561 0.12059575 -392.52644 0 751700 -392.52644 -392.52644 -0.00039033601 -0.011956256 0.010381013 0.00040423528 -392.52644 0 751707 -392.52644 -392.52644 0.0017719402 -0.0019055791 0.00015671539 0.0070646843 -392.52644 0 Loop time of 0.325227 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.523076275 -392.526436895 -392.526436895 Force two-norm initial, final = 0.676271 1.17456e-05 Force max component initial, final = 0.642059 8.51647e-06 Final line search alpha, max atom move = 1 8.51647e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25453 | 0.25453 | 0.25453 | 0.0 | 78.26 Neigh | 0.025936 | 0.025936 | 0.025936 | 0.0 | 7.97 Comm | 0.011735 | 0.011735 | 0.011735 | 0.0 | 3.61 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.14 Other | | 0.03249 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13139 Ave neighs/atom = 113.267 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751707 -392.47493 -392.47493 135.78833 -73.546249 45.013846 435.89738 -392.47493 0 751800 -392.47725 -392.47725 2.7837708 -0.30285272 0.53810894 8.1160562 -392.47725 0 751900 -392.47727 -392.47727 -0.74834075 -0.74469217 -1.4497559 -0.050574223 -392.47727 0 752000 -392.47727 -392.47727 -0.079518797 -0.095716943 -0.0098003107 -0.13303914 -392.47727 0 752100 -392.47727 -392.47727 -0.00027752777 -0.044259262 -0.0015243554 0.044951034 -392.47727 0 752200 -392.47727 -392.47727 -5.9468508e-05 0.00013644812 0.00051113748 -0.00082599112 -392.47727 0 752241 -392.47727 -392.47727 -6.8351863e-05 -6.531821e-05 -7.7281506e-05 -6.2455871e-05 -392.47727 0 Loop time of 0.35206 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.474931082 -392.477265166 -392.477265166 Force two-norm initial, final = 0.55725 1.45701e-07 Force max component initial, final = 0.525678 9.3215e-08 Final line search alpha, max atom move = 1 9.3215e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2816 | 0.2816 | 0.2816 | 0.0 | 79.99 Neigh | 0.021979 | 0.021979 | 0.021979 | 0.0 | 6.24 Comm | 0.012289 | 0.012289 | 0.012289 | 0.0 | 3.49 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.13 Other | | 0.03564 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13117 Ave neighs/atom = 113.078 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752241 -392.43533 -392.43533 124.7279 -26.362465 40.775734 359.77043 -392.43533 0 752300 -392.43692 -392.43692 -3.311579 -14.319429 10.034906 -5.6502146 -392.43692 0 752400 -392.43697 -392.43697 -3.4426858 -3.8931921 -3.928643 -2.5062222 -392.43697 0 752500 -392.43697 -392.43697 0.030111102 0.067715026 0.042306226 -0.019687947 -392.43697 0 752600 -392.43697 -392.43697 0.019285248 0.018674834 0.017071638 0.022109273 -392.43697 0 752700 -392.43697 -392.43697 1.4047516e-05 8.01512e-05 -8.7615518e-05 4.9606866e-05 -392.43697 0 752800 -392.43697 -392.43697 8.4398605e-09 -2.9644282e-07 3.1647251e-07 5.2898885e-09 -392.43697 0 752812 -392.43697 -392.43697 -8.0189004e-08 -8.1309488e-08 -8.0303989e-08 -7.8953535e-08 -392.43697 0 Loop time of 0.368944 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.435334543 -392.436967492 -392.436967492 Force two-norm initial, final = 0.455978 1.7186e-10 Force max component initial, final = 0.433984 9.81121e-11 Final line search alpha, max atom move = 1 9.81121e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30083 | 0.30083 | 0.30083 | 0.0 | 81.54 Neigh | 0.016361 | 0.016361 | 0.016361 | 0.0 | 4.43 Comm | 0.012613 | 0.012613 | 0.012613 | 0.0 | 3.42 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.14 Other | | 0.03853 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752812 -392.4057 -392.4057 107.13452 10.001377 30.865652 280.53654 -392.4057 0 752900 -392.4067 -392.4067 2.2433447 4.6810962 2.7445089 -0.69557106 -392.4067 0 753000 -392.40672 -392.40672 -0.15833872 -1.3442249 0.78483575 0.084372971 -392.40672 0 753100 -392.40672 -392.40672 0.21491179 0.37558268 0.30520558 -0.036052893 -392.40672 0 753200 -392.40672 -392.40672 -0.094356362 0.0098694173 -0.040685439 -0.25225306 -392.40672 0 753300 -392.40672 -392.40672 -0.020407238 -0.035482617 0.041170744 -0.066909842 -392.40672 0 753400 -392.40672 -392.40672 -0.0099393696 -0.0069078103 -0.0098172308 -0.013093068 -392.40672 0 753500 -392.40672 -392.40672 -0.0031204426 -0.0052588356 0.0042490312 -0.0083515235 -392.40672 0 753560 -392.40672 -392.40672 3.6178842e-05 -0.021503214 -0.0048401043 0.026451855 -392.40672 0 Loop time of 0.590901 on 1 procs for 748 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.405700596 -392.406715969 -392.406715969 Force two-norm initial, final = 0.354813 4.16631e-05 Force max component initial, final = 0.338488 3.19166e-05 Final line search alpha, max atom move = 1 3.19166e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48157 | 0.48157 | 0.48157 | 0.0 | 81.50 Neigh | 0.025851 | 0.025851 | 0.025851 | 0.0 | 4.37 Comm | 0.028488 | 0.028488 | 0.028488 | 0.0 | 4.82 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.11 Other | | 0.05418 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13102 ave 13102 max 13102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13102 Ave neighs/atom = 112.948 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753560 -392.38624 -392.38624 78.583735 20.543786 20.691964 194.51546 -392.38624 0 753600 -392.3867 -392.3867 -1.3266772 0.64355116 -11.844386 7.2208031 -392.3867 0 753700 -392.38674 -392.38674 -0.16867936 -0.071485222 0.22731185 -0.66186471 -392.38674 0 753800 -392.38674 -392.38674 -0.28149218 -0.1375697 -0.44481979 -0.26208706 -392.38674 0 753900 -392.38674 -392.38674 -0.046244237 0.015004583 -0.10378224 -0.049955058 -392.38674 0 754000 -392.38674 -392.38674 0.0015490433 0.0047537218 0.00086549435 -0.00097208629 -392.38674 0 754100 -392.38674 -392.38674 2.9287861e-07 3.3542757e-07 3.1124936e-07 2.319589e-07 -392.38674 0 754200 -392.38674 -392.38674 -7.3489683e-11 -2.1653225e-09 5.842169e-10 1.3606366e-09 -392.38674 0 Loop time of 0.65664 on 1 procs for 640 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 = -392.38623852 -392.386736834 -392.386736834 Force two-norm initial, final = 0.246989 4.8208e-12 Force max component initial, final = 0.234746 2.61354e-12 Final line search alpha, max atom move = 1 2.61354e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51377 | 0.51377 | 0.51377 | 0.0 | 78.24 Neigh | 0.040495 | 0.040495 | 0.040495 | 0.0 | 6.17 Comm | 0.022482 | 0.022482 | 0.022482 | 0.0 | 3.42 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.08 Other | | 0.07924 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754200 -392.37632 -392.37632 41.158045 8.6897359 11.486992 103.29741 -392.37632 0 754300 -392.37647 -392.37647 0.56328614 -0.26426544 -2.5827998 4.5369237 -392.37647 0 754400 -392.37647 -392.37647 0.12302423 0.20200518 -0.017178156 0.18424566 -392.37647 0 754500 -392.37647 -392.37647 0.026306367 -0.017682006 0.065219104 0.031382003 -392.37647 0 754600 -392.37647 -392.37647 -0.00033972029 0.0027616315 -0.0024294188 -0.0013513736 -392.37647 0 754700 -392.37647 -392.37647 -0.001292518 -0.0019528254 -0.0033509892 0.0014262607 -392.37647 0 754800 -392.37647 -392.37647 -0.00024707869 -0.00045367139 -0.00026835927 -1.9205403e-05 -392.37647 0 754900 -392.37647 -392.37647 -4.4553766e-07 -1.6503129e-06 1.4684742e-06 -1.1547742e-06 -392.37647 0 755000 -392.37647 -392.37647 -2.1151644e-08 -2.656369e-08 2.5980404e-08 -6.2871648e-08 -392.37647 0 755060 -392.37647 -392.37647 -1.9999477e-08 -1.2132449e-08 -3.1100818e-08 -1.6765164e-08 -392.37647 0 Loop time of 0.543899 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.376321256 -392.376467816 -392.376467816 Force two-norm initial, final = 0.131092 4.53417e-11 Force max component initial, final = 0.124681 3.75419e-11 Final line search alpha, max atom move = 1 3.75419e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4565 | 0.4565 | 0.4565 | 0.0 | 83.93 Neigh | 0.009625 | 0.009625 | 0.009625 | 0.0 | 1.77 Comm | 0.018134 | 0.018134 | 0.018134 | 0.0 | 3.33 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.16 Other | | 0.05866 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755060 -392.37512 -392.37512 5.0364064 2.0352131 -0.66754513 13.741551 -392.37512 0 755100 -392.37513 -392.37513 -0.16260927 -0.49531477 0.0038441944 0.0036427745 -392.37513 0 755200 -392.37513 -392.37513 0.057843286 -0.29388618 0.34573834 0.1216777 -392.37513 0 755300 -392.37513 -392.37513 0.15754113 -0.040492951 0.12539034 0.387726 -392.37513 0 755400 -392.37513 -392.37513 -0.00041372801 0.0011991576 0.0023383606 -0.0047787023 -392.37513 0 755500 -392.37513 -392.37513 9.5236605e-05 9.8445333e-05 9.3746488e-05 9.3517995e-05 -392.37513 0 755600 -392.37513 -392.37513 1.0002541e-06 1.9806559e-06 1.5994446e-06 -5.793383e-07 -392.37513 0 755698 -392.37513 -392.37513 -5.7397781e-08 -8.1062801e-08 -2.8438586e-08 -6.2691956e-08 -392.37513 0 Loop time of 0.375761 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.375119811 -392.375128426 -392.375128426 Force two-norm initial, final = 0.0190827 1.29042e-10 Force max component initial, final = 0.0165875 9.78524e-11 Final line search alpha, max atom move = 1 9.78524e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32099 | 0.32099 | 0.32099 | 0.0 | 85.42 Neigh | 0.0024283 | 0.0024283 | 0.0024283 | 0.0 | 0.65 Comm | 0.012154 | 0.012154 | 0.012154 | 0.0 | 3.23 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.12 Other | | 0.03962 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755698 -392.38254 -392.38254 -28.5932 2.0639372 -13.574818 -74.268719 -392.38254 0 755700 -392.38254 -392.38254 -7.4381856 -13.218837 -12.650407 3.5546873 -392.38254 0 755800 -392.38262 -392.38262 0.40696165 0.35568826 0.47604523 0.38915146 -392.38262 0 755900 -392.38262 -392.38262 -0.018088073 0.050863543 0.12902819 -0.23415595 -392.38262 0 756000 -392.38262 -392.38262 0.0031098241 0.016466522 0.0058987564 -0.013035806 -392.38262 0 756100 -392.38262 -392.38262 -0.00090096172 -0.0010180483 -0.0010802208 -0.00060461599 -392.38262 0 756179 -392.38262 -392.38262 2.0323008e-08 1.1479844e-06 -9.404943e-07 -1.4652107e-07 -392.38262 0 Loop time of 0.372082 on 1 procs for 481 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.382540582 -392.382621426 -392.382621426 Force two-norm initial, final = 0.0949617 2.58587e-09 Force max component initial, final = 0.0896514 1.38566e-09 Final line search alpha, max atom move = 1 1.38566e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30214 | 0.30214 | 0.30214 | 0.0 | 81.20 Neigh | 0.0063086 | 0.0063086 | 0.0063086 | 0.0 | 1.70 Comm | 0.010491 | 0.010491 | 0.010491 | 0.0 | 2.82 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.12 Other | | 0.05263 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13095 ave 13095 max 13095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13095 Ave neighs/atom = 112.888 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756179 -392.39931 -392.39931 -67.736503 -13.16554 -22.978526 -167.06544 -392.39931 0 756200 -392.39964 -392.39964 -0.98462999 0.61271288 6.877515 -10.444118 -392.39964 0 756300 -392.39968 -392.39968 5.3027368 2.7416018 8.3669403 4.7996684 -392.39968 0 756400 -392.39968 -392.39968 0.18098714 -0.039431953 0.30275251 0.27964087 -392.39968 0 756500 -392.39968 -392.39968 0.0013345438 0.001344844 0.0012124271 0.0014463604 -392.39968 0 756600 -392.39968 -392.39968 -3.1899035e-06 -4.9110861e-06 -1.722591e-06 -2.9360334e-06 -392.39968 0 756691 -392.39968 -392.39968 3.3350508e-09 9.6527317e-09 -2.4519506e-09 2.8043713e-09 -392.39968 0 Loop time of 0.476163 on 1 procs for 512 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 = -392.399308877 -392.399684829 -392.399684829 Force two-norm initial, final = 0.211931 1.4705e-11 Force max component initial, final = 0.201656 1.16497e-11 Final line search alpha, max atom move = 1 1.16497e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38935 | 0.38935 | 0.38935 | 0.0 | 81.77 Neigh | 0.010499 | 0.010499 | 0.010499 | 0.0 | 2.20 Comm | 0.013778 | 0.013778 | 0.013778 | 0.0 | 2.89 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.11 Other | | 0.06191 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13111 ave 13111 max 13111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13111 Ave neighs/atom = 113.026 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756691 -392.42629 -392.42629 -99.95544 -12.708462 -31.285825 -255.87203 -392.42629 0 756700 -392.42691 -392.42691 -62.114367 -49.510021 -126.6617 -10.171382 -392.42691 0 756800 -392.42715 -392.42715 -6.9109998 -3.861308 -12.417243 -4.4544482 -392.42715 0 756900 -392.42715 -392.42715 0.58335798 1.1354287 2.2640819 -1.6494366 -392.42715 0 757000 -392.42715 -392.42715 0.36707908 -0.035926946 -0.31518929 1.4523535 -392.42715 0 757100 -392.42715 -392.42715 -0.034984332 -0.027858605 -0.046150111 -0.030944281 -392.42715 0 757200 -392.42715 -392.42715 -0.00024286088 -0.00046551783 0.0014991335 -0.0017621984 -392.42715 0 757238 -392.42715 -392.42715 -0.0022926337 -0.0057542679 -0.002471708 0.0013480749 -392.42715 0 Loop time of 0.435592 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.42629207 -392.427154006 -392.427154006 Force two-norm initial, final = 0.32313 7.79549e-06 Force max component initial, final = 0.308808 6.94328e-06 Final line search alpha, max atom move = 1 6.94328e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33829 | 0.33829 | 0.33829 | 0.0 | 77.66 Neigh | 0.035153 | 0.035153 | 0.035153 | 0.0 | 8.07 Comm | 0.015696 | 0.015696 | 0.015696 | 0.0 | 3.60 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.13 Other | | 0.04573 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13120 ave 13120 max 13120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13120 Ave neighs/atom = 113.103 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757238 -392.46374 -392.46374 -122.19865 12.206991 -41.531836 -337.27111 -392.46374 0 757300 -392.46516 -392.46516 6.968175 -7.9904462 20.926401 7.9685701 -392.46516 0 757400 -392.46521 -392.46521 -0.2703135 3.1084502 -1.8438493 -2.0755414 -392.46521 0 757500 -392.46521 -392.46521 -0.43699204 -0.55228765 -0.33811424 -0.42057423 -392.46521 0 757600 -392.46521 -392.46521 0.0006691452 -0.075565916 0.064044149 0.013529202 -392.46521 0 757700 -392.46521 -392.46521 0.039707033 0.011179815 0.033526367 0.074414917 -392.46521 0 757800 -392.46521 -392.46521 -0.064475195 -0.090887896 -0.080153542 -0.022384148 -392.46521 0 757900 -392.46521 -392.46521 0.0040620471 0.0044234083 0.0067572015 0.0010055314 -392.46521 0 758000 -392.46521 -392.46521 1.3256532e-07 -6.5258078e-06 2.8686849e-06 4.0548188e-06 -392.46521 0 758100 -392.46521 -392.46521 4.7228266e-08 -6.0379762e-08 -7.0055463e-07 9.0261919e-07 -392.46521 0 758188 -392.46521 -392.46521 3.907646e-08 3.632593e-08 5.0668603e-08 3.0234847e-08 -392.46521 0 Loop time of 0.887927 on 1 procs for 950 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 = -392.463742261 -392.465211202 -392.465211202 Force two-norm initial, final = 0.425466 8.74818e-11 Force max component initial, final = 0.406966 6.1127e-11 Final line search alpha, max atom move = 1 6.1127e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72884 | 0.72884 | 0.72884 | 0.0 | 82.08 Neigh | 0.032548 | 0.032548 | 0.032548 | 0.0 | 3.67 Comm | 0.024004 | 0.024004 | 0.024004 | 0.0 | 2.70 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.10 Other | | 0.1015 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13132 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13132 Ave neighs/atom = 113.207 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758188 -392.51092 -392.51092 -133.19255 56.718653 -48.118447 -408.17786 -392.51092 0 758200 -392.51272 -392.51272 62.280277 85.450778 -7.1771237 108.56718 -392.51272 0 758300 -392.51303 -392.51303 -5.4641979 -2.8230732 14.92793 -28.497451 -392.51303 0 758400 -392.51304 -392.51304 -0.13443474 -0.16574733 0.13323625 -0.37079313 -392.51304 0 758500 -392.51304 -392.51304 0.20186993 -0.17646666 0.48989779 0.29217867 -392.51304 0 758600 -392.51304 -392.51304 -0.0013109057 -0.0066489796 0.0061611641 -0.0034449015 -392.51304 0 758700 -392.51304 -392.51304 -0.00071794873 -0.00116678 -0.00056770066 -0.00041936553 -392.51304 0 758757 -392.51304 -392.51304 5.8157188e-06 -2.127968e-05 5.1524099e-05 -1.2797262e-05 -392.51304 0 Loop time of 0.401593 on 1 procs for 569 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.510923942 -392.513039976 -392.513039976 Force two-norm initial, final = 0.518562 7.22529e-08 Force max component initial, final = 0.492405 6.21448e-08 Final line search alpha, max atom move = 1 6.21448e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32067 | 0.32067 | 0.32067 | 0.0 | 79.85 Neigh | 0.024776 | 0.024776 | 0.024776 | 0.0 | 6.17 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 3.48 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.13 Other | | 0.04156 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13144 ave 13144 max 13144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13144 Ave neighs/atom = 113.31 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758757 -392.56633 -392.56633 -146.19626 86.273922 -48.657138 -476.20556 -392.56633 0 758800 -392.56902 -392.56902 18.659916 16.189047 26.537258 13.253444 -392.56902 0 758900 -392.56918 -392.56918 0.15560186 0.40470708 0.40066556 -0.33856705 -392.56918 0 759000 -392.56918 -392.56918 0.34485839 0.6446465 -0.30434279 0.69427145 -392.56918 0 759100 -392.56918 -392.56918 0.68879222 0.759345 1.131418 0.17561363 -392.56918 0 759200 -392.56918 -392.56918 -0.0023607207 0.016818305 0.0043041852 -0.028204652 -392.56918 0 759282 -392.56918 -392.56918 -0.00042221566 -0.00078669699 -9.5035866e-05 -0.00038491413 -392.56918 0 Loop time of 0.401203 on 1 procs for 525 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 = -392.566329815 -392.569182555 -392.569182555 Force two-norm initial, final = 0.607423 1.07889e-06 Force max component initial, final = 0.57432 9.48352e-07 Final line search alpha, max atom move = 1 9.48352e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32768 | 0.32768 | 0.32768 | 0.0 | 81.67 Neigh | 0.026973 | 0.026973 | 0.026973 | 0.0 | 6.72 Comm | 0.012132 | 0.012132 | 0.012132 | 0.0 | 3.02 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.11 Other | | 0.03387 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 113.379 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759282 -392.62936 -392.62936 -182.32132 56.33155 -42.038645 -561.25686 -392.62936 0 759300 -392.63281 -392.63281 45.730557 -46.961057 159.35554 24.797184 -392.63281 0 759400 -392.63325 -392.63325 -3.0379938 -2.0338076 -3.3323825 -3.7477912 -392.63325 0 759500 -392.63326 -392.63326 -0.23183018 -0.22811146 -0.25863397 -0.20874512 -392.63326 0 759600 -392.63326 -392.63326 0.21858418 0.087460047 0.16160614 0.40668636 -392.63326 0 759700 -392.63326 -392.63326 0.036692672 0.04917376 0.024252781 0.036651475 -392.63326 0 759800 -392.63326 -392.63326 0.001399018 0.0050419712 -0.0002963521 -0.0005485651 -392.63326 0 759900 -392.63326 -392.63326 8.7884157e-05 0.00085985702 0.0013269413 -0.0019231459 -392.63326 0 760000 -392.63326 -392.63326 1.4986741e-05 2.0114751e-05 -1.7717075e-06 2.661718e-05 -392.63326 0 760100 -392.63326 -392.63326 2.0931124e-07 5.8217369e-07 5.5649327e-07 -5.1073325e-07 -392.63326 0 760158 -392.63326 -392.63326 -6.3562045e-09 -8.5168217e-09 -6.4308006e-09 -4.1209912e-09 -392.63326 0 Loop time of 0.655841 on 1 procs for 876 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 = -392.629357494 -392.633264014 -392.633264014 Force two-norm initial, final = 0.706271 1.64725e-11 Force max component initial, final = 0.676705 1.02636e-11 Final line search alpha, max atom move = 1 1.02636e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54497 | 0.54497 | 0.54497 | 0.0 | 83.10 Neigh | 0.027202 | 0.027202 | 0.027202 | 0.0 | 4.15 Comm | 0.020418 | 0.020418 | 0.020418 | 0.0 | 3.11 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.12 Other | | 0.06225 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13160 Ave neighs/atom = 113.448 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760158 -392.70038 -392.70038 -209.83037 40.557598 -27.990367 -642.05835 -392.70038 0 760200 -392.70509 -392.70509 -18.429052 -44.238815 -6.2199712 -4.8283702 -392.70509 0 760300 -392.70536 -392.70536 -1.8595345 -3.454202 -1.3561944 -0.76820715 -392.70536 0 760400 -392.70536 -392.70536 1.0299725 1.9216689 0.71634995 0.45189866 -392.70536 0 760500 -392.70536 -392.70536 0.41367366 0.36408519 0.64051467 0.23642111 -392.70536 0 760600 -392.70536 -392.70536 -0.27976435 -0.20675458 0.21131987 -0.84385833 -392.70536 0 760700 -392.70536 -392.70536 -0.091545805 -0.046721471 -0.13805432 -0.089861627 -392.70536 0 760800 -392.70536 -392.70536 -0.035686798 -0.099713361 -0.055589555 0.048242523 -392.70536 0 760900 -392.70536 -392.70536 0.020336786 0.021798352 0.015205292 0.024006715 -392.70536 0 761000 -392.70536 -392.70536 -2.0841984e-05 -6.4248938e-05 7.7915815e-05 -7.6192828e-05 -392.70536 0 761100 -392.70536 -392.70536 2.2784473e-07 -3.4298844e-06 4.8249264e-06 -7.1150774e-07 -392.70536 0 761200 -392.70536 -392.70536 -2.8122866e-10 -6.8651347e-11 -2.9383998e-09 2.1633651e-09 -392.70536 0 761240 -392.70536 -392.70536 2.4278358e-08 2.4818526e-08 2.2509861e-08 2.5506688e-08 -392.70536 0 Loop time of 0.843865 on 1 procs for 1082 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 = -392.700383457 -392.705363998 -392.705363998 Force two-norm initial, final = 0.802765 5.07967e-11 Force max component initial, final = 0.773869 3.07468e-11 Final line search alpha, max atom move = 1 3.07468e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69085 | 0.69085 | 0.69085 | 0.0 | 81.87 Neigh | 0.04869 | 0.04869 | 0.04869 | 0.0 | 5.77 Comm | 0.024997 | 0.024997 | 0.024997 | 0.0 | 2.96 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.12 Other | | 0.07816 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761240 -392.77857 -392.77857 -232.91475 18.961502 -11.975388 -705.73036 -392.77857 0 761300 -392.78437 -392.78437 -7.8262318 -42.897557 59.451744 -40.032882 -392.78437 0 761400 -392.78452 -392.78452 0.055438454 -0.94519474 1.1357709 -0.024260801 -392.78452 0 761500 -392.78452 -392.78452 0.088623909 0.55542034 -1.2546925 0.96514391 -392.78452 0 761600 -392.78452 -392.78452 -0.40691114 -0.34975843 -0.47047877 -0.40049621 -392.78452 0 761700 -392.78452 -392.78452 -0.0064413982 -0.012595084 -0.048930324 0.042201214 -392.78452 0 761800 -392.78452 -392.78452 -0.0040862655 -0.0035172302 0.0019142996 -0.010655866 -392.78452 0 761857 -392.78452 -392.78452 -0.0024914009 -0.0020794971 -0.002252566 -0.0031421397 -392.78452 0 Loop time of 0.44234 on 1 procs for 617 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.778565333 -392.784518275 -392.784518275 Force two-norm initial, final = 0.879182 6.3463e-06 Force max component initial, final = 0.850296 3.78641e-06 Final line search alpha, max atom move = 1 3.78641e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34658 | 0.34658 | 0.34658 | 0.0 | 78.35 Neigh | 0.034623 | 0.034623 | 0.034623 | 0.0 | 7.83 Comm | 0.015675 | 0.015675 | 0.015675 | 0.0 | 3.54 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.13 Other | | 0.04474 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761857 -392.86246 -392.86246 -250.2279 -18.350954 1.9555307 -734.28828 -392.86246 0 761900 -392.86869 -392.86869 6.1065592 -23.484203 18.719674 23.084207 -392.86869 0 762000 -392.86903 -392.86903 -0.22697582 -4.3656551 8.4891955 -4.8044678 -392.86903 0 762100 -392.86904 -392.86904 1.6110139 0.90793609 1.2160271 2.7090785 -392.86904 0 762200 -392.86904 -392.86904 -0.52337538 0.13380237 -1.7198572 0.015928641 -392.86904 0 762300 -392.86904 -392.86904 -0.0089994144 0.0074515958 0.010762937 -0.045212776 -392.86904 0 762332 -392.86904 -392.86904 -0.033879361 -0.077535378 -0.060229474 0.036126768 -392.86904 0 Loop time of 0.339744 on 1 procs for 475 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.862463248 -392.869044534 -392.869044534 Force two-norm initial, final = 0.914634 0.000126775 Force max component initial, final = 0.884346 9.33251e-05 Final line search alpha, max atom move = 1 9.33251e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25788 | 0.25788 | 0.25788 | 0.0 | 75.91 Neigh | 0.036379 | 0.036379 | 0.036379 | 0.0 | 10.71 Comm | 0.012414 | 0.012414 | 0.012414 | 0.0 | 3.65 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.12 Other | | 0.03255 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 113 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762332 -392.94913 -392.94913 -246.38664 -51.831009 21.467656 -708.79656 -392.94913 0 762400 -392.9553 -392.9553 -20.296394 -33.874731 17.958306 -44.972757 -392.9553 0 762500 -392.95545 -392.95545 0.55660491 3.4044966 -2.1983299 0.463648 -392.95545 0 762600 -392.95546 -392.95546 -0.21336118 1.1970111 -0.77190378 -1.0651909 -392.95546 0 762700 -392.95546 -392.95546 0.049748827 -0.34553136 0.089157679 0.40562016 -392.95546 0 762800 -392.95546 -392.95546 -0.0080137694 -0.0067815622 -0.0035403033 -0.013719443 -392.95546 0 762900 -392.95546 -392.95546 7.2878948e-06 6.5610908e-05 -0.00032718781 0.00028344059 -392.95546 0 763000 -392.95546 -392.95546 -3.1752805e-06 5.0586598e-05 2.4688303e-05 -8.4800742e-05 -392.95546 0 763100 -392.95546 -392.95546 -1.1557404e-08 -8.7608332e-07 7.3944813e-07 1.0196297e-07 -392.95546 0 763161 -392.95546 -392.95546 -9.4030676e-10 -1.2182102e-09 -2.1535189e-10 -1.3873582e-09 -392.95546 0 Loop time of 0.567215 on 1 procs for 829 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 = -392.949127953 -392.955457392 -392.955457392 Force two-norm initial, final = 0.886509 8.14293e-12 Force max component initial, final = 0.853284 1.94697e-12 Final line search alpha, max atom move = 1 1.94697e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45919 | 0.45919 | 0.45919 | 0.0 | 80.96 Neigh | 0.029027 | 0.029027 | 0.029027 | 0.0 | 5.12 Comm | 0.019461 | 0.019461 | 0.019461 | 0.0 | 3.43 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.13 Other | | 0.05864 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763161 -393.03247 -393.03247 -212.04022 -69.454459 53.491792 -620.15799 -393.03247 0 763200 -393.03734 -393.03734 11.095178 -21.622987 39.697605 15.210915 -393.03734 0 763300 -393.03754 -393.03754 -3.490816 -11.242669 5.2359022 -4.4656808 -393.03754 0 763400 -393.03755 -393.03755 -0.26970696 -0.311553 -0.14473535 -0.35283253 -393.03755 0 763500 -393.03755 -393.03755 -0.067034416 -0.16366475 0.0069953402 -0.04443384 -393.03755 0 763600 -393.03755 -393.03755 -0.010184981 -0.0028141067 0.0088641662 -0.036605002 -393.03755 0 763652 -393.03755 -393.03755 -0.00031074714 0.0015839448 0.001411673 -0.0039278592 -393.03755 0 Loop time of 0.335441 on 1 procs for 491 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 = -393.032474164 -393.03755155 -393.03755155 Force two-norm initial, final = 0.782821 1.04402e-05 Force max component initial, final = 0.746281 4.72772e-06 Final line search alpha, max atom move = 1 4.72772e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26182 | 0.26182 | 0.26182 | 0.0 | 78.05 Neigh | 0.028848 | 0.028848 | 0.028848 | 0.0 | 8.60 Comm | 0.011858 | 0.011858 | 0.011858 | 0.0 | 3.53 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.12 Other | | 0.03242 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 82 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763652 -393.1042 -393.1042 -151.04038 -77.432954 105.34852 -481.03672 -393.1042 0 763700 -393.10731 -393.10731 -7.5064663 -31.675041 -8.7156757 17.871318 -393.10731 0 763800 -393.10742 -393.10742 -3.9493978 -15.23436 1.3457271 2.0404394 -393.10742 0 763900 -393.10742 -393.10742 0.0045780732 0.55850799 0.17218335 -0.71695712 -393.10742 0 764000 -393.10742 -393.10742 -0.048014119 -0.097462929 -0.058265045 0.011685615 -393.10742 0 764094 -393.10742 -393.10742 -0.0055136661 -0.0032481818 -0.0026795969 -0.01061322 -393.10742 0 Loop time of 0.307253 on 1 procs for 442 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 = -393.10420464 -393.107424521 -393.107424521 Force two-norm initial, final = 0.624208 1.38003e-05 Force max component initial, final = 0.578684 1.27704e-05 Final line search alpha, max atom move = 1 1.27704e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24215 | 0.24215 | 0.24215 | 0.0 | 78.81 Neigh | 0.023154 | 0.023154 | 0.023154 | 0.0 | 7.54 Comm | 0.010755 | 0.010755 | 0.010755 | 0.0 | 3.50 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.13 Other | | 0.03072 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764094 -393.15664 -393.15664 -85.142049 -93.522338 161.42833 -323.33213 -393.15664 0 764100 -393.15782 -393.15782 -7.4939923 -31.237059 -5.0206134 13.775695 -393.15782 0 764200 -393.15819 -393.15819 3.0880091 -19.088331 13.712136 14.640222 -393.15819 0 764300 -393.15821 -393.15821 -1.8647643 -1.3134559 -4.7408883 0.46005137 -393.15821 0 764400 -393.15821 -393.15821 0.56501112 0.83861754 -0.41245276 1.2688686 -393.15821 0 764500 -393.15821 -393.15821 0.046307582 0.04247929 0.10014154 -0.0036980857 -393.15821 0 764600 -393.15821 -393.15821 0.025929419 0.032887064 0.018851272 0.02604992 -393.15821 0 764700 -393.15821 -393.15821 0.033205801 0.059202798 0.028506029 0.011908576 -393.15821 0 764800 -393.15821 -393.15821 -0.0002621899 -0.00028541858 -0.00021181286 -0.00028933826 -393.15821 0 764900 -393.15821 -393.15821 1.4932305e-05 -4.7913006e-07 3.0885403e-05 1.4390643e-05 -393.15821 0 764924 -393.15821 -393.15821 -1.4761438e-08 -9.7302521e-08 4.7686899e-08 5.3313074e-09 -393.15821 0 Loop time of 0.553501 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.156640744 -393.158206774 -393.158206774 Force two-norm initial, final = 0.465253 1.94735e-10 Force max component initial, final = 0.388887 1.17025e-10 Final line search alpha, max atom move = 1 1.17025e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44363 | 0.44363 | 0.44363 | 0.0 | 80.15 Neigh | 0.034299 | 0.034299 | 0.034299 | 0.0 | 6.20 Comm | 0.019098 | 0.019098 | 0.019098 | 0.0 | 3.45 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.14 Other | | 0.05554 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764924 -393.18633 -393.18633 -42.130841 -137.11265 194.83256 -184.11243 -393.18633 0 765000 -393.18688 -393.18688 2.7296818 2.7519241 4.2109666 1.2261547 -393.18688 0 765100 -393.18688 -393.18688 0.56541477 1.0697684 -0.60334146 1.2298173 -393.18688 0 765200 -393.18688 -393.18688 0.26339797 -0.27247542 0.5893179 0.47335142 -393.18688 0 765300 -393.18688 -393.18688 0.0056364953 0.017959877 0.006005776 -0.0070561667 -393.18688 0 765380 -393.18688 -393.18688 0.00092051532 0.013234078 -0.0061171721 -0.0043553595 -393.18688 0 Loop time of 0.317078 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 = energy tolerance Energy initial, next-to-last, final = -393.186326359 -393.186880219 -393.186880219 Force two-norm initial, final = 0.368695 1.91352e-05 Force max component initial, final = 0.234309 1.59175e-05 Final line search alpha, max atom move = 1 1.59175e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25774 | 0.25774 | 0.25774 | 0.0 | 81.29 Neigh | 0.014628 | 0.014628 | 0.014628 | 0.0 | 4.61 Comm | 0.010921 | 0.010921 | 0.010921 | 0.0 | 3.44 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.14 Other | | 0.03326 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765380 -393.19446 -393.19446 -6.9188997 -180.15183 208.76601 -49.370878 -393.19446 0 765400 -393.19457 -393.19457 2.3157715 2.4449543 2.4448854 2.0574747 -393.19457 0 765500 -393.19458 -393.19458 -0.12580262 -0.12840211 0.49918835 -0.74819412 -393.19458 0 765600 -393.19458 -393.19458 0.20198708 -0.18727923 0.17813082 0.61510966 -393.19458 0 765695 -393.19458 -393.19458 -0.011357322 0.011985847 0.0031005847 -0.049158398 -393.19458 0 Loop time of 0.210131 on 1 procs for 315 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 = -393.194457459 -393.194579901 -393.194579901 Force two-norm initial, final = 0.337594 8.14643e-05 Force max component initial, final = 0.251052 5.91182e-05 Final line search alpha, max atom move = 1 5.91182e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17367 | 0.17367 | 0.17367 | 0.0 | 82.65 Neigh | 0.0069194 | 0.0069194 | 0.0069194 | 0.0 | 3.29 Comm | 0.0069339 | 0.0069339 | 0.0069339 | 0.0 | 3.30 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.15 Other | | 0.02223 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765695 -393.18478 -393.18478 16.964697 -226.58739 206.80647 70.67501 -393.18478 0 765700 -393.18491 -393.18491 68.458435 28.975892 135.44214 40.95727 -393.18491 0 765800 -393.18494 -393.18494 0.13093866 0.3804516 -0.18963224 0.20199663 -393.18494 0 765900 -393.18494 -393.18494 0.31092953 0.35129765 0.2482264 0.33326452 -393.18494 0 766000 -393.18494 -393.18494 0.15463391 -0.12931701 0.33068957 0.26252917 -393.18494 0 766100 -393.18494 -393.18494 -0.114665 -0.14006517 -0.12543123 -0.078498604 -393.18494 0 766200 -393.18494 -393.18494 -0.0059189819 0.016690837 -0.02066152 -0.013786263 -393.18494 0 766300 -393.18494 -393.18494 0.022932927 0.020813784 0.026862553 0.021122443 -393.18494 0 766400 -393.18494 -393.18494 -2.5731055e-06 0.00014581328 -0.00011287135 -4.0661246e-05 -393.18494 0 766500 -393.18494 -393.18494 -3.515479e-06 -3.1638424e-06 -3.8792546e-06 -3.5033399e-06 -393.18494 0 766600 -393.18494 -393.18494 3.4549082e-11 2.9624788e-09 8.9497186e-10 -3.7538034e-09 -393.18494 0 766621 -393.18494 -393.18494 -3.7045828e-09 -5.4297937e-09 -5.7732244e-09 8.9269801e-11 -393.18494 0 Loop time of 0.600508 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.184782473 -393.18494114 -393.18494114 Force two-norm initial, final = 0.379496 1.48738e-11 Force max component initial, final = 0.272481 6.94059e-12 Final line search alpha, max atom move = 1 6.94059e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50834 | 0.50834 | 0.50834 | 0.0 | 84.65 Neigh | 0.0069456 | 0.0069456 | 0.0069456 | 0.0 | 1.16 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 3.24 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.14 Other | | 0.0647 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766621 -393.16148 -393.16148 25.277252 -269.73289 197.82696 147.73769 -393.16148 0 766700 -393.16186 -393.16186 2.3578719 1.6664551 2.291826 3.1153345 -393.16186 0 766800 -393.16186 -393.16186 -1.0506048 -1.7345717 -2.402541 0.98529835 -393.16186 0 766900 -393.16186 -393.16186 -0.43294023 -0.45023425 -0.32055174 -0.52803472 -393.16186 0 767000 -393.16186 -393.16186 0.035893776 0.046939756 0.02237531 0.038366262 -393.16186 0 767100 -393.16186 -393.16186 -6.9270905e-05 -0.001078891 -7.6464404e-05 0.00094754269 -393.16186 0 767200 -393.16186 -393.16186 -3.4126686e-07 8.0250261e-07 5.9324705e-08 -1.8856279e-06 -393.16186 0 767300 -393.16186 -393.16186 -1.5923523e-08 1.4650118e-07 -5.8484917e-08 -1.3578683e-07 -393.16186 0 767316 -393.16186 -393.16186 -3.1891011e-08 -2.5789006e-08 -3.7107593e-08 -3.2776435e-08 -393.16186 0 Loop time of 0.475467 on 1 procs for 695 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 = -393.161480151 -393.161861755 -393.161861755 Force two-norm initial, final = 0.442932 7.77439e-11 Force max component initial, final = 0.324372 4.46131e-11 Final line search alpha, max atom move = 1 4.46131e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39912 | 0.39912 | 0.39912 | 0.0 | 83.94 Neigh | 0.012697 | 0.012697 | 0.012697 | 0.0 | 2.67 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 3.19 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.12 Other | | 0.04778 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767316 -393.12976 -393.12976 53.736702 -223.84878 186.0642 198.99468 -393.12976 0 767400 -393.13035 -393.13035 -0.3395167 3.5985529 -4.85815 0.24104697 -393.13035 0 767500 -393.13036 -393.13036 -0.54246014 -0.57825269 -1.1072558 0.058128105 -393.13036 0 767600 -393.13036 -393.13036 0.023646196 -0.0019806342 0.026164231 0.046754993 -393.13036 0 767700 -393.13036 -393.13036 -2.334867e-06 0.0030639243 -0.0027153206 -0.00035560832 -393.13036 0 767800 -393.13036 -393.13036 1.0149958e-06 -4.9783065e-06 2.4703545e-05 -1.6680251e-05 -393.13036 0 767841 -393.13036 -393.13036 1.4846307e-08 1.6408831e-08 -3.0796685e-09 3.1209757e-08 -393.13036 0 Loop time of 0.335901 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.129762835 -393.130356226 -393.130356226 Force two-norm initial, final = 0.430422 2.04613e-10 Force max component initial, final = 0.269201 4.86391e-11 Final line search alpha, max atom move = 1 4.86391e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27944 | 0.27944 | 0.27944 | 0.0 | 83.19 Neigh | 0.0099323 | 0.0099323 | 0.0099323 | 0.0 | 2.96 Comm | 0.011076 | 0.011076 | 0.011076 | 0.0 | 3.30 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.13 Other | | 0.03492 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12973 ave 12973 max 12973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12973 Ave neighs/atom = 111.836 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767841 -393.09615 -393.09615 82.670495 -132.84892 167.27403 213.58637 -393.09615 0 767900 -393.09681 -393.09681 3.3528112 -5.1780794 12.523055 2.7134574 -393.09681 0 768000 -393.09682 -393.09682 0.12925391 0.21889993 0.22761229 -0.058750503 -393.09682 0 768100 -393.09682 -393.09682 0.10144447 0.030976803 0.0345228 0.2388338 -393.09682 0 768200 -393.09682 -393.09682 0.010325471 -0.080659626 0.11627506 -0.0046390175 -393.09682 0 768300 -393.09682 -393.09682 -0.010268387 -0.0073382375 -0.0085853509 -0.014881572 -393.09682 0 768338 -393.09682 -393.09682 -9.2903349e-05 0.0032482261 -0.0057261823 0.0021992461 -393.09682 0 Loop time of 0.343442 on 1 procs for 497 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.09615197 -393.096822693 -393.096822693 Force two-norm initial, final = 0.372764 8.38912e-06 Force max component initial, final = 0.256876 6.88643e-06 Final line search alpha, max atom move = 1 6.88643e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28055 | 0.28055 | 0.28055 | 0.0 | 81.69 Neigh | 0.014102 | 0.014102 | 0.014102 | 0.0 | 4.11 Comm | 0.011827 | 0.011827 | 0.011827 | 0.0 | 3.44 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.13 Other | | 0.03642 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12955 ave 12955 max 12955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12955 Ave neighs/atom = 111.681 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768338 -393.06601 -393.06601 89.298049 -61.492954 138.68639 190.70071 -393.06601 0 768400 -393.06657 -393.06657 -0.20182316 0.89734315 2.4550109 -3.9578235 -393.06657 0 768500 -393.06658 -393.06658 0.085559361 -0.022800047 0.28870988 -0.0092317523 -393.06658 0 768600 -393.06658 -393.06658 0.32828659 0.42012762 0.15506703 0.40966513 -393.06658 0 768700 -393.06658 -393.06658 0.017486588 -0.012014957 -0.00052175378 0.064996474 -393.06658 0 768800 -393.06658 -393.06658 -0.0007473618 -0.0054695986 0.00077973729 0.0024477759 -393.06658 0 768900 -393.06658 -393.06658 -0.00011159078 -6.1071278e-05 -0.0001375792 -0.00013612187 -393.06658 0 769000 -393.06658 -393.06658 -2.1695914e-07 8.9062464e-07 1.4017357e-06 -2.9432377e-06 -393.06658 0 769081 -393.06658 -393.06658 -1.624929e-08 -3.3659695e-08 3.9397748e-08 -5.4485923e-08 -393.06658 0 Loop time of 0.486828 on 1 procs for 743 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.066014298 -393.066579695 -393.066579695 Force two-norm initial, final = 0.303554 9.41083e-11 Force max component initial, final = 0.229375 6.55348e-11 Final line search alpha, max atom move = 1 6.55348e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40741 | 0.40741 | 0.40741 | 0.0 | 83.69 Neigh | 0.010789 | 0.010789 | 0.010789 | 0.0 | 2.22 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 3.29 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.14 Other | | 0.0518 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12944 ave 12944 max 12944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12944 Ave neighs/atom = 111.586 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769081 -393.04241 -393.04241 72.446858 -32.117446 102.94619 146.51183 -393.04241 0 769100 -393.04274 -393.04274 0.87447489 3.2816331 1.9304974 -2.5887059 -393.04274 0 769200 -393.04277 -393.04277 1.9521017 2.4190932 2.2003378 1.2368742 -393.04277 0 769300 -393.04277 -393.04277 -0.028588489 -0.61917426 0.42035758 0.11305122 -393.04277 0 769400 -393.04277 -393.04277 0.35023721 0.21982861 0.46739255 0.36349046 -393.04277 0 769500 -393.04277 -393.04277 0.0081339702 0.1287254 -0.010744327 -0.093579163 -393.04277 0 769600 -393.04277 -393.04277 -0.00014840814 -0.00021386833 -2.3869971e-05 -0.00020748614 -393.04277 0 769700 -393.04277 -393.04277 -1.8779055e-06 -2.0035505e-06 -1.811671e-06 -1.8184949e-06 -393.04277 0 769798 -393.04277 -393.04277 6.9772135e-10 2.0333936e-09 3.7922998e-10 -3.1945955e-10 -393.04277 0 Loop time of 0.471258 on 1 procs for 717 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.0424122 -393.04276659 -393.04276659 Force two-norm initial, final = 0.227736 3.47807e-12 Force max component initial, final = 0.176244 2.44641e-12 Final line search alpha, max atom move = 1 2.44641e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39498 | 0.39498 | 0.39498 | 0.0 | 83.81 Neigh | 0.0095527 | 0.0095527 | 0.0095527 | 0.0 | 2.03 Comm | 0.015597 | 0.015597 | 0.015597 | 0.0 | 3.31 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.13 Other | | 0.05038 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12948 ave 12948 max 12948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12948 Ave neighs/atom = 111.621 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769798 -393.02633 -393.02633 37.911355 -37.947941 62.893908 88.788096 -393.02633 0 769800 -393.02634 -393.02634 -2.1532168 11.382083 0.77889014 -18.620624 -393.02634 0 769900 -393.02647 -393.02647 -1.260249 -1.6991098 -0.29861484 -1.7830224 -393.02647 0 770000 -393.02647 -393.02647 -0.61307549 -1.1230479 -0.23808837 -0.47809021 -393.02647 0 770100 -393.02647 -393.02647 -0.43218056 -0.5892626 -0.38659414 -0.32068493 -393.02647 0 770200 -393.02647 -393.02647 0.037620136 0.063398851 0.04302727 0.0064342861 -393.02647 0 770300 -393.02647 -393.02647 0.079611447 0.22206039 0.013036365 0.0037375866 -393.02647 0 770400 -393.02647 -393.02647 0.017201704 -0.002680084 0.027555815 0.02672938 -393.02647 0 770406 -393.02647 -393.02647 0.013920812 0.010896553 0.031793432 -0.00092755007 -393.02647 0 Loop time of 0.380117 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 = -393.026327335 -393.026468631 -393.026468631 Force two-norm initial, final = 0.144204 5.36665e-05 Force max component initial, final = 0.106816 3.82494e-05 Final line search alpha, max atom move = 1 3.82494e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32048 | 0.32048 | 0.32048 | 0.0 | 84.31 Neigh | 0.0063791 | 0.0063791 | 0.0063791 | 0.0 | 1.68 Comm | 0.012341 | 0.012341 | 0.012341 | 0.0 | 3.25 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.15 Other | | 0.04022 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12952 Ave neighs/atom = 111.655 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770406 -393.01772 -393.01772 8.9255084 -29.117623 23.625227 32.268921 -393.01772 0 770500 -393.01775 -393.01775 0.43865567 0.30823811 0.61731553 0.39041337 -393.01775 0 770600 -393.01775 -393.01775 -0.0050596922 -0.0014122737 -0.0049580964 -0.0088087063 -393.01775 0 770700 -393.01775 -393.01775 -0.00081195173 0.0016536542 0.00066743216 -0.0047569415 -393.01775 0 770800 -393.01775 -393.01775 0.00016238174 0.00012845798 0.00017297178 0.00018571547 -393.01775 0 770900 -393.01775 -393.01775 -4.0059863e-08 -5.4274911e-08 -3.9223458e-08 -2.6681221e-08 -393.01775 0 770906 -393.01775 -393.01775 -8.6643854e-09 -3.4186979e-09 -1.9200942e-08 -3.3735167e-09 -393.01775 0 Loop time of 0.30627 on 1 procs for 500 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.017723395 -393.017745987 -393.017745987 Force two-norm initial, final = 0.0615762 2.81281e-11 Force max component initial, final = 0.038823 2.31006e-11 Final line search alpha, max atom move = 1 2.31006e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26085 | 0.26085 | 0.26085 | 0.0 | 85.17 Neigh | 0.0020719 | 0.0020719 | 0.0020719 | 0.0 | 0.68 Comm | 0.0099978 | 0.0099978 | 0.0099978 | 0.0 | 3.26 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.15 Other | | 0.0328 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770906 -393.01684 -393.01684 -6.8828976 9.6951631 -13.149081 -17.194774 -393.01684 0 771000 -393.01685 -393.01685 0.02384285 -0.13969323 -0.18433163 0.39555341 -393.01685 0 771100 -393.01685 -393.01685 0.023821004 0.050519207 0.031240308 -0.010296503 -393.01685 0 771125 -393.01685 -393.01685 -0.003579464 -0.0051444084 -0.010151294 0.0045573101 -393.01685 0 Loop time of 0.138493 on 1 procs for 219 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 = -393.016839976 -393.01684828 -393.01684828 Force two-norm initial, final = 0.0301559 1.80526e-05 Force max component initial, final = 0.0206875 1.22133e-05 Final line search alpha, max atom move = 1 1.22133e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11575 | 0.11575 | 0.11575 | 0.0 | 83.58 Neigh | 0.0033598 | 0.0033598 | 0.0033598 | 0.0 | 2.43 Comm | 0.0046415 | 0.0046415 | 0.0046415 | 0.0 | 3.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.13 Other | | 0.01452 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771125 -393.02382 -393.02382 -28.855237 31.975607 -50.378828 -68.162491 -393.02382 0 771200 -393.02391 -393.02391 -1.003497 2.9448592 -4.1308091 -1.8245411 -393.02391 0 771300 -393.02391 -393.02391 -0.21701873 -0.35593182 1.162228 -1.4573523 -393.02391 0 771400 -393.02391 -393.02391 0.046568202 0.027109111 -0.2942347 0.4068302 -393.02391 0 771500 -393.02391 -393.02391 -0.11981213 -0.088714443 -0.16871359 -0.10200835 -393.02391 0 771600 -393.02391 -393.02391 -9.3215476e-06 -0.00015397126 0.0002304025 -0.00010439588 -393.02391 0 771666 -393.02391 -393.02391 -7.8444904e-05 -0.00012823562 -3.6960559e-05 -7.0138535e-05 -393.02391 0 Loop time of 0.353343 on 1 procs for 541 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.023817686 -393.023912366 -393.023912366 Force two-norm initial, final = 0.113482 1.88232e-07 Force max component initial, final = 0.0820071 1.54268e-07 Final line search alpha, max atom move = 1 1.54268e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2921 | 0.2921 | 0.2921 | 0.0 | 82.67 Neigh | 0.010905 | 0.010905 | 0.010905 | 0.0 | 3.09 Comm | 0.011913 | 0.011913 | 0.011913 | 0.0 | 3.37 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.13 Other | | 0.03785 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771666 -393.03895 -393.03895 -61.05091 25.918479 -88.564573 -120.50663 -393.03895 0 771700 -393.03922 -393.03922 -23.611044 -17.131241 -34.036312 -19.665578 -393.03922 0 771800 -393.03924 -393.03924 -1.5220244 -2.3024403 -1.915932 -0.34770082 -393.03924 0 771900 -393.03924 -393.03924 -0.64008014 0.022062398 -1.2538438 -0.68845904 -393.03924 0 772000 -393.03924 -393.03924 -0.85324947 -0.27762886 -0.66809249 -1.614027 -393.03924 0 772100 -393.03924 -393.03924 -0.034480544 -0.046790222 -0.18924737 0.13259596 -393.03924 0 772200 -393.03924 -393.03924 -0.0014563584 -0.0027180243 -0.0002741953 -0.0013768555 -393.03924 0 772300 -393.03924 -393.03924 -0.00014350716 -0.00028036733 -0.00045068858 0.00030053441 -393.03924 0 772400 -393.03924 -393.03924 7.2898979e-05 7.3435042e-05 7.2885387e-05 7.2376508e-05 -393.03924 0 772456 -393.03924 -393.03924 -5.6253465e-09 4.8761069e-08 3.4600344e-08 -1.0023745e-07 -393.03924 0 Loop time of 0.51802 on 1 procs for 790 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 = -393.038951699 -393.039240256 -393.039240256 Force two-norm initial, final = 0.190581 1.66826e-10 Force max component initial, final = 0.144977 1.20592e-10 Final line search alpha, max atom move = 1 1.20592e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42604 | 0.42604 | 0.42604 | 0.0 | 82.24 Neigh | 0.018156 | 0.018156 | 0.018156 | 0.0 | 3.50 Comm | 0.01687 | 0.01687 | 0.01687 | 0.0 | 3.26 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.13 Other | | 0.05617 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12968 ave 12968 max 12968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12968 Ave neighs/atom = 111.793 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772456 -393.06196 -393.06196 -78.14741 45.140748 -122.90926 -156.67372 -393.06196 0 772500 -393.06244 -393.06244 2.7065879 5.8546108 16.221504 -13.956351 -393.06244 0 772600 -393.06246 -393.06246 0.66972307 1.1279556 -0.63551265 1.5167262 -393.06246 0 772700 -393.06246 -393.06246 1.8413915 0.19819274 2.0124384 3.3135433 -393.06246 0 772800 -393.06246 -393.06246 0.96895922 1.3680815 1.6743233 -0.1355272 -393.06246 0 772900 -393.06246 -393.06246 0.003419219 -0.015465785 0.020202989 0.0055204523 -393.06246 0 773000 -393.06246 -393.06246 0.0080656285 0.015040054 0.016114323 -0.0069574911 -393.06246 0 773045 -393.06246 -393.06246 -0.00026416104 -0.0005951653 9.3572447e-05 -0.00029089025 -393.06246 0 Loop time of 0.366456 on 1 procs for 589 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 = -393.061960656 -393.062461092 -393.062461092 Force two-norm initial, final = 0.255768 1.25067e-06 Force max component initial, final = 0.18847 7.15804e-07 Final line search alpha, max atom move = 1 7.15804e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30349 | 0.30349 | 0.30349 | 0.0 | 82.82 Neigh | 0.012175 | 0.012175 | 0.012175 | 0.0 | 3.32 Comm | 0.012391 | 0.012391 | 0.012391 | 0.0 | 3.38 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.14 Other | | 0.03778 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773045 -393.09056 -393.09056 -69.209596 107.77622 -150.64787 -164.75714 -393.09056 0 773100 -393.09114 -393.09114 0.73474902 6.6680043 -2.3174798 -2.1462774 -393.09114 0 773200 -393.09115 -393.09115 -0.20074293 -0.76667658 -0.36873822 0.53318601 -393.09115 0 773300 -393.09115 -393.09115 0.29272519 0.45935224 0.17384605 0.24497729 -393.09115 0 773400 -393.09115 -393.09115 -0.12490668 -0.1249353 -0.12436987 -0.12541486 -393.09115 0 773500 -393.09115 -393.09115 -0.0018473434 -0.0032097398 -0.0032574228 0.00092513226 -393.09115 0 773581 -393.09115 -393.09115 7.8338464e-06 -5.8977985e-05 -0.00010240586 0.00018488538 -393.09115 0 Loop time of 0.344224 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.09055688 -393.091153947 -393.091153947 Force two-norm initial, final = 0.308019 3.20767e-07 Force max component initial, final = 0.19817 2.22391e-07 Final line search alpha, max atom move = 1 2.22391e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2796 | 0.2796 | 0.2796 | 0.0 | 81.23 Neigh | 0.01652 | 0.01652 | 0.01652 | 0.0 | 4.80 Comm | 0.011851 | 0.011851 | 0.011851 | 0.0 | 3.44 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.14 Other | | 0.03568 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12991 ave 12991 max 12991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12991 Ave neighs/atom = 111.991 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773581 -393.11995 -393.11995 -35.676944 201.57571 -169.85171 -138.75484 -393.11995 0 773600 -393.12042 -393.12042 4.1050646 3.3930127 4.8731744 4.0490066 -393.12042 0 773700 -393.12046 -393.12046 0.89309471 1.4180851 0.90627934 0.35491965 -393.12046 0 773800 -393.12046 -393.12046 0.29069461 0.38606226 0.15535294 0.33066864 -393.12046 0 773900 -393.12046 -393.12046 0.13690929 0.16378351 0.13910543 0.10783893 -393.12046 0 774000 -393.12046 -393.12046 -0.017272819 -0.049109751 0.046014807 -0.048723514 -393.12046 0 774100 -393.12046 -393.12046 -0.0064851205 -0.054520935 0.014912637 0.020152937 -393.12046 0 774200 -393.12046 -393.12046 -0.00099042431 -0.0024295669 0.0054347451 -0.0059764512 -393.12046 0 774300 -393.12046 -393.12046 -0.0032872177 -0.0037660154 -0.0031332983 -0.0029623393 -393.12046 0 774400 -393.12046 -393.12046 -2.1115888e-07 -7.2481401e-07 2.3751276e-07 -1.4617539e-07 -393.12046 0 774500 -393.12046 -393.12046 -4.9371426e-10 -1.1958627e-09 1.5338777e-09 -1.8191578e-09 -393.12046 0 774511 -393.12046 -393.12046 -1.2920501e-09 -6.7473224e-09 6.0293068e-09 -3.1581348e-09 -393.12046 0 Loop time of 0.603643 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.119947386 -393.120462276 -393.120462276 Force two-norm initial, final = 0.365001 1.18149e-11 Force max component initial, final = 0.242429 8.11184e-12 Final line search alpha, max atom move = 1 8.11184e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50867 | 0.50867 | 0.50867 | 0.0 | 84.27 Neigh | 0.0083864 | 0.0083864 | 0.0083864 | 0.0 | 1.39 Comm | 0.019838 | 0.019838 | 0.019838 | 0.0 | 3.29 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.15 Other | | 0.06566 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774511 -393.14371 -393.14371 -1.9840986 271.80564 -182.86788 -94.890052 -393.14371 0 774600 -393.14405 -393.14405 0.52882638 0.57663098 0.48804622 0.52180195 -393.14405 0 774700 -393.14405 -393.14405 -0.047185669 -0.10029024 0.12969536 -0.17096212 -393.14405 0 774800 -393.14405 -393.14405 -0.055559351 -0.07182123 0.0060074184 -0.10086424 -393.14405 0 774900 -393.14405 -393.14405 0.00041193411 0.0060551044 0.0059633882 -0.01078269 -393.14405 0 775000 -393.14405 -393.14405 0.0017171774 0.0012853661 0.00028055525 0.0035856109 -393.14405 0 775100 -393.14405 -393.14405 4.6149057e-06 3.1141501e-05 -5.8110455e-05 4.0813671e-05 -393.14405 0 775200 -393.14405 -393.14405 2.1167757e-06 5.405888e-06 -1.2716595e-06 2.2160986e-06 -393.14405 0 775300 -393.14405 -393.14405 -3.4568913e-08 -4.6345511e-08 -3.169198e-08 -2.5669247e-08 -393.14405 0 775335 -393.14405 -393.14405 -1.1439547e-09 -5.6527506e-09 9.3179248e-09 -7.0970384e-09 -393.14405 0 Loop time of 0.568983 on 1 procs for 824 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 = -393.143710474 -393.144049943 -393.144049943 Force two-norm initial, final = 0.413404 1.5882e-11 Force max component initial, final = 0.326873 1.12087e-11 Final line search alpha, max atom move = 1 1.12087e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47544 | 0.47544 | 0.47544 | 0.0 | 83.56 Neigh | 0.010469 | 0.010469 | 0.010469 | 0.0 | 1.84 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 3.35 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.15 Other | | 0.063 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775335 -393.15645 -393.15645 -3.3403262 243.7373 -196.28826 -57.470013 -393.15645 0 775400 -393.15662 -393.15662 0.43925028 3.8466835 2.4677617 -4.9966943 -393.15662 0 775500 -393.15662 -393.15662 0.011176588 0.071181127 -0.077653184 0.040001821 -393.15662 0 775600 -393.15662 -393.15662 -0.013459718 -0.0086637152 0.015940104 -0.047655543 -393.15662 0 775700 -393.15662 -393.15662 0.0018324566 0.002089997 0.0019255369 0.0014818358 -393.15662 0 775800 -393.15662 -393.15662 7.0582165e-05 0.00019988846 0.0005145021 -0.00050264406 -393.15662 0 775807 -393.15662 -393.15662 -3.1622288e-05 -0.0001524296 4.9598414e-05 7.9643252e-06 -393.15662 0 Loop time of 0.294063 on 1 procs for 472 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 = -393.156449131 -393.156623207 -393.156623207 Force two-norm initial, final = 0.383808 2.18946e-07 Force max component initial, final = 0.293114 1.83239e-07 Final line search alpha, max atom move = 1 1.83239e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24552 | 0.24552 | 0.24552 | 0.0 | 83.49 Neigh | 0.0072742 | 0.0072742 | 0.0072742 | 0.0 | 2.47 Comm | 0.0098329 | 0.0098329 | 0.0098329 | 0.0 | 3.34 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.14 Other | | 0.03095 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775807 -393.15449 -393.15449 -5.3506916 187.60295 -207.52245 3.8674245 -393.15449 0 775900 -393.15457 -393.15457 -0.45111065 -0.54674652 -0.6336629 -0.17292254 -393.15457 0 776000 -393.15457 -393.15457 0.04574677 -0.31953425 -0.10539716 0.56217172 -393.15457 0 776100 -393.15457 -393.15457 -0.034103146 -0.037416788 -0.040968391 -0.023924258 -393.15457 0 776200 -393.15457 -393.15457 0.0099430899 0.013832329 0.0058459608 0.010150979 -393.15457 0 776300 -393.15457 -393.15457 1.5257728e-05 -5.0078621e-05 7.1187576e-05 2.4664229e-05 -393.15457 0 776396 -393.15457 -393.15457 1.4176906e-06 -5.6167027e-06 1.5310425e-06 8.3387321e-06 -393.15457 0 Loop time of 0.3655 on 1 procs for 589 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 = -393.154490792 -393.154572092 -393.154572092 Force two-norm initial, final = 0.336641 1.30014e-08 Force max component initial, final = 0.24956 1.00277e-08 Final line search alpha, max atom move = 1 1.00277e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31069 | 0.31069 | 0.31069 | 0.0 | 85.00 Neigh | 0.0025842 | 0.0025842 | 0.0025842 | 0.0 | 0.71 Comm | 0.011853 | 0.011853 | 0.011853 | 0.0 | 3.24 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.15 Other | | 0.03976 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776396 -393.1336 -393.1336 16.679523 146.34986 -206.78173 110.47044 -393.1336 0 776400 -393.13376 -393.13376 154.40699 -7.4233379 246.38818 224.25614 -393.13376 0 776500 -393.13392 -393.13392 -3.0312695 -3.7985884 -0.39616332 -4.8990568 -393.13392 0 776600 -393.13392 -393.13392 -0.16180404 -0.33910186 0.38384637 -0.53015663 -393.13392 0 776700 -393.13392 -393.13392 0.0018798928 -0.037502551 0.026661909 0.01648032 -393.13392 0 776800 -393.13392 -393.13392 0.0023966284 0.0021960761 0.0024908616 0.0025029475 -393.13392 0 776844 -393.13392 -393.13392 -7.5180582e-05 -0.00019691569 3.188484e-05 -6.0510897e-05 -393.13392 0 Loop time of 0.278276 on 1 procs for 448 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 = -393.133596338 -393.133920161 -393.133920161 Force two-norm initial, final = 0.336674 4.59934e-07 Force max component initial, final = 0.248667 2.36761e-07 Final line search alpha, max atom move = 1 2.36761e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22999 | 0.22999 | 0.22999 | 0.0 | 82.65 Neigh | 0.0094755 | 0.0094755 | 0.0094755 | 0.0 | 3.41 Comm | 0.0094221 | 0.0094221 | 0.0094221 | 0.0 | 3.39 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.13 Other | | 0.02894 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776844 -393.09123 -393.09123 56.093643 101.14745 -187.64777 254.78126 -393.09123 0 776900 -393.0924 -393.0924 -1.3710421 -9.0311473 -1.3257622 6.2437833 -393.0924 0 777000 -393.09242 -393.09242 0.21018666 0.80001405 1.050038 -1.2194921 -393.09242 0 777100 -393.09243 -393.09243 -0.16743865 -0.19091047 -0.10864448 -0.20276101 -393.09243 0 777200 -393.09243 -393.09243 -0.01431292 0.028693659 0.099011622 -0.17064404 -393.09243 0 777300 -393.09243 -393.09243 2.4926519e-06 0.00033240075 -0.00055654202 0.00023161923 -393.09243 0 777400 -393.09243 -393.09243 -1.5704792e-05 1.5197143e-05 -9.105434e-07 -6.1400976e-05 -393.09243 0 777500 -393.09243 -393.09243 6.1761532e-06 1.3005312e-05 1.0041215e-05 -4.5180667e-06 -393.09243 0 777600 -393.09243 -393.09243 3.9937726e-08 1.2299694e-07 -3.4868287e-08 3.1684523e-08 -393.09243 0 777684 -393.09243 -393.09243 1.5234774e-09 1.0185925e-09 5.1500156e-09 -1.5981761e-09 -393.09243 0 Loop time of 0.518228 on 1 procs for 840 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.091234827 -393.092425314 -393.092425314 Force two-norm initial, final = 0.414406 7.87208e-12 Force max component initial, final = 0.306398 6.19557e-12 Final line search alpha, max atom move = 1 6.19557e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43016 | 0.43016 | 0.43016 | 0.0 | 83.01 Neigh | 0.014565 | 0.014565 | 0.014565 | 0.0 | 2.81 Comm | 0.017697 | 0.017697 | 0.017697 | 0.0 | 3.41 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.14 Other | | 0.05496 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777684 -393.02898 -393.02898 122.50866 79.328461 -141.22666 429.42418 -393.02898 0 777700 -393.03142 -393.03142 -7.2785302 -50.064202 76.841444 -48.612832 -393.03142 0 777800 -393.03179 -393.03179 -0.3902505 7.0126208 -11.106751 2.9233784 -393.03179 0 777900 -393.0318 -393.0318 -2.4471667 -1.3221868 -3.5727106 -2.4466028 -393.0318 0 778000 -393.0318 -393.0318 -0.43763975 -0.76401311 -0.40821651 -0.14068962 -393.0318 0 778100 -393.0318 -393.0318 -0.011802641 -0.017883381 -0.01827269 0.00074814729 -393.0318 0 778200 -393.0318 -393.0318 -0.00026209231 -0.0023683107 0.0010842271 0.00049780665 -393.0318 0 778207 -393.0318 -393.0318 0.0025497246 0.0023560897 0.0030148723 0.0022782118 -393.0318 0 Loop time of 0.346424 on 1 procs for 523 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 = -393.028980059 -393.031802417 -393.031802417 Force two-norm initial, final = 0.577736 5.37583e-06 Force max component initial, final = 0.516469 3.6274e-06 Final line search alpha, max atom move = 1 3.6274e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27229 | 0.27229 | 0.27229 | 0.0 | 78.60 Neigh | 0.026008 | 0.026008 | 0.026008 | 0.0 | 7.51 Comm | 0.012439 | 0.012439 | 0.012439 | 0.0 | 3.59 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.13 Other | | 0.03514 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778207 -392.95306 -392.95306 191.71583 70.810926 -84.074087 588.41066 -392.95306 0 778300 -392.95776 -392.95776 45.280055 49.486087 68.066389 18.287688 -392.95776 0 778400 -392.95781 -392.95781 0.46986144 1.7191916 -0.63977423 0.33016694 -392.95781 0 778500 -392.95781 -392.95781 -0.0068839241 0.0068788187 0.32682595 -0.35435654 -392.95781 0 778600 -392.95781 -392.95781 0.017782639 0.0050531491 0.026343603 0.021951166 -392.95781 0 778700 -392.95781 -392.95781 5.8237137e-05 -1.2791424e-05 0.00010058861 8.6914228e-05 -392.95781 0 778800 -392.95781 -392.95781 9.2176976e-08 1.4286886e-07 -7.2447121e-08 2.0610919e-07 -392.95781 0 778900 -392.95781 -392.95781 5.2959819e-09 3.3896573e-09 -3.0867058e-08 4.3365347e-08 -392.95781 0 778963 -392.95781 -392.95781 -2.3367657e-10 -1.2028673e-09 -3.5017123e-09 4.0035499e-09 -392.95781 0 Loop time of 0.495357 on 1 procs for 756 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.953057097 -392.957807116 -392.957807116 Force two-norm initial, final = 0.753376 8.75556e-12 Force max component initial, final = 0.707815 4.81492e-12 Final line search alpha, max atom move = 1 4.81492e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39269 | 0.39269 | 0.39269 | 0.0 | 79.27 Neigh | 0.03282 | 0.03282 | 0.03282 | 0.0 | 6.63 Comm | 0.017783 | 0.017783 | 0.017783 | 0.0 | 3.59 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.14 Other | | 0.05126 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13218 Ave neighs/atom = 113.948 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778963 -392.8713 -392.8713 234.47054 53.980769 -42.655287 692.08612 -392.8713 0 779000 -392.87707 -392.87707 13.332843 19.01051 9.9760565 11.011964 -392.87707 0 779100 -392.87744 -392.87744 -0.092198258 -0.54584091 -0.068681675 0.33792781 -392.87744 0 779200 -392.87744 -392.87744 0.87673082 0.63737054 0.68948701 1.3033349 -392.87744 0 779300 -392.87744 -392.87744 -0.3979207 -0.28771091 -0.42305086 -0.48300034 -392.87744 0 779400 -392.87744 -392.87744 0.0026129185 -0.040898225 0.014075385 0.034661595 -392.87744 0 779500 -392.87744 -392.87744 0.0095678602 0.0082985085 0.0080908542 0.012314218 -392.87744 0 779600 -392.87744 -392.87744 2.0369792e-05 3.9853593e-05 7.3423285e-05 -5.2167502e-05 -392.87744 0 779700 -392.87744 -392.87744 -2.6812797e-09 -1.4451426e-06 1.3670884e-06 7.0010306e-08 -392.87744 0 779703 -392.87744 -392.87744 7.8773721e-08 -2.6024845e-07 -3.1152544e-07 8.0809505e-07 -392.87744 0 Loop time of 0.631368 on 1 procs for 740 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.871299032 -392.877438768 -392.877438768 Force two-norm initial, final = 0.874045 1.40035e-09 Force max component initial, final = 0.832776 9.7217e-10 Final line search alpha, max atom move = 1 9.7217e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48048 | 0.48048 | 0.48048 | 0.0 | 76.10 Neigh | 0.028128 | 0.028128 | 0.028128 | 0.0 | 4.46 Comm | 0.02718 | 0.02718 | 0.02718 | 0.0 | 4.31 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.10 Other | | 0.0948 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779703 -392.78985 -392.78985 245.55258 21.61616 -18.637893 733.67948 -392.78985 0 779800 -392.79644 -392.79644 2.8075654 3.0301034 2.3348162 3.0577765 -392.79644 0 779900 -392.79646 -392.79646 -0.027212698 -0.50713237 0.15714432 0.26834995 -392.79646 0 780000 -392.79646 -392.79646 -1.3262709 -0.74986114 -1.7247422 -1.5042095 -392.79646 0 780100 -392.79646 -392.79646 0.058416054 0.0288368 0.040061274 0.10635009 -392.79646 0 780200 -392.79646 -392.79646 0.003204908 0.01214078 -0.0057045662 0.0031785098 -392.79646 0 780300 -392.79646 -392.79646 1.4349454e-06 5.8386345e-06 1.1549267e-05 -1.3083066e-05 -392.79646 0 780380 -392.79646 -392.79646 2.3428149e-08 7.0327909e-08 5.6021479e-08 -5.6064941e-08 -392.79646 0 Loop time of 0.530638 on 1 procs for 677 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 = -392.789854081 -392.796463185 -392.796463185 Force two-norm initial, final = 0.92163 1.33814e-10 Force max component initial, final = 0.88315 8.4703e-11 Final line search alpha, max atom move = 1 8.4703e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43213 | 0.43213 | 0.43213 | 0.0 | 81.44 Neigh | 0.037544 | 0.037544 | 0.037544 | 0.0 | 7.08 Comm | 0.015804 | 0.015804 | 0.015804 | 0.0 | 2.98 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.11 Other | | 0.04445 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780380 -392.71236 -392.71236 234.34642 -20.570924 -3.1599792 726.77016 -392.71236 0 780400 -392.71799 -392.71799 -33.072139 -18.557264 22.367666 -103.02682 -392.71799 0 780500 -392.71867 -392.71867 7.2465977 24.55532 -5.7894121 2.9738848 -392.71867 0 780600 -392.71868 -392.71868 -3.0059772 -1.9529445 -2.9665222 -4.0984651 -392.71868 0 780700 -392.71868 -392.71868 -0.90199303 -1.272008 -0.59521402 -0.83875708 -392.71868 0 780800 -392.71868 -392.71868 -0.225026 0.13778362 -0.6783363 -0.13452531 -392.71868 0 780900 -392.71868 -392.71868 -0.002347134 -0.0040792294 0.0017254018 -0.0046875744 -392.71868 0 781000 -392.71868 -392.71868 -0.0025381469 -0.0023584509 -0.0019078716 -0.0033481181 -392.71868 0 781100 -392.71868 -392.71868 2.2965357e-05 5.7558625e-05 -3.7854539e-05 4.9191984e-05 -392.71868 0 781104 -392.71868 -392.71868 -5.8611111e-06 -5.9097555e-06 -5.894338e-06 -5.7792399e-06 -392.71868 0 Loop time of 0.470111 on 1 procs for 724 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 = -392.712360468 -392.718681624 -392.718681624 Force two-norm initial, final = 0.911581 1.48816e-08 Force max component initial, final = 0.875181 7.12072e-09 Final line search alpha, max atom move = 1 7.12072e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38346 | 0.38346 | 0.38346 | 0.0 | 81.57 Neigh | 0.019902 | 0.019902 | 0.019902 | 0.0 | 4.23 Comm | 0.016501 | 0.016501 | 0.016501 | 0.0 | 3.51 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.14 Other | | 0.04944 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781104 -392.64093 -392.64093 217.89646 -48.462753 13.273756 688.87838 -392.64093 0 781200 -392.64647 -392.64647 -11.735235 1.485038 -26.074291 -10.616452 -392.64647 0 781300 -392.64654 -392.64654 -0.37286323 -1.507595 -0.88487731 1.2738826 -392.64654 0 781400 -392.64654 -392.64654 -0.20511343 -0.51926981 -0.040492947 -0.05557752 -392.64654 0 781500 -392.64654 -392.64654 0.46723854 -0.75858381 0.7041845 1.4561149 -392.64654 0 781600 -392.64654 -392.64654 0.02193688 -0.0039094807 0.093245848 -0.023525728 -392.64654 0 781700 -392.64654 -392.64654 0.014994068 0.024295322 0.0046322143 0.016054667 -392.64654 0 781800 -392.64654 -392.64654 0.0033854614 -0.018667376 0.01086426 0.017959501 -392.64654 0 781900 -392.64654 -392.64654 -3.4159745e-05 -2.6119981e-05 -1.5622263e-05 -6.0736993e-05 -392.64654 0 781966 -392.64654 -392.64654 -7.0337325e-09 -8.5576989e-09 2.3501165e-09 -1.4893615e-08 -392.64654 0 Loop time of 0.567968 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.640933948 -392.646537768 -392.646537768 Force two-norm initial, final = 0.865059 4.79258e-11 Force max component initial, final = 0.829883 1.79395e-11 Final line search alpha, max atom move = 1 1.79395e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45461 | 0.45461 | 0.45461 | 0.0 | 80.04 Neigh | 0.033196 | 0.033196 | 0.033196 | 0.0 | 5.84 Comm | 0.020177 | 0.020177 | 0.020177 | 0.0 | 3.55 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.13 Other | | 0.05911 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781966 -392.64335 -392.64335 0.17619296 0.084016318 -19.673868 20.118431 -392.64335 0 782000 -392.64335 -392.64335 -1.1294992 1.6275049 -1.876775 -3.1392275 -392.64335 0 782100 -392.64335 -392.64335 -0.27626046 0.29717424 -0.60547165 -0.52048398 -392.64335 0 782200 -392.64335 -392.64335 -0.085666023 -0.044266716 -0.15567455 -0.057056808 -392.64335 0 782300 -392.64335 -392.64335 -0.070210895 -0.10643647 -0.0058407386 -0.09835547 -392.64335 0 782337 -392.64335 -392.64335 -0.0064728036 -0.004212668 -0.0109131 -0.0042926433 -392.64335 0 Loop time of 0.227706 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 = energy tolerance Energy initial, next-to-last, final = -392.643347411 -392.643352934 -392.643352934 Force two-norm initial, final = 0.0346075 1.67118e-05 Force max component initial, final = 0.0242459 1.31523e-05 Final line search alpha, max atom move = 1 1.31523e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19382 | 0.19382 | 0.19382 | 0.0 | 85.12 Neigh | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.52 Comm | 0.0075107 | 0.0075107 | 0.0075107 | 0.0 | 3.30 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.04 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.15 Other | | 0.02477 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782337 -392.57373 -392.57373 204.93856 -52.729183 34.489239 633.05562 -392.57373 0 782400 -392.57831 -392.57831 -4.4630633 -9.1812605 -14.125762 9.9178324 -392.57831 0 782500 -392.57842 -392.57842 -4.4996157 -5.8459205 -5.6144124 -2.0385142 -392.57842 0 782600 -392.57843 -392.57843 -1.7161868 -1.8859448 -0.70256409 -2.5600515 -392.57843 0 782700 -392.57843 -392.57843 -0.015582682 -0.017198866 -0.019317469 -0.010231709 -392.57843 0 782800 -392.57843 -392.57843 8.2625098e-05 -6.4348752e-05 2.886809e-05 0.00028335596 -392.57843 0 782900 -392.57843 -392.57843 9.2757561e-08 1.99707e-07 -1.2809112e-05 1.2887677e-05 -392.57843 0 783000 -392.57843 -392.57843 3.0712145e-07 5.7740139e-07 3.5739824e-07 -1.3435281e-08 -392.57843 0 783100 -392.57843 -392.57843 -4.1101009e-08 -2.0832323e-08 -5.3514969e-08 -4.8955736e-08 -392.57843 0 783155 -392.57843 -392.57843 9.5298414e-09 1.0404535e-08 7.3935997e-09 1.0791389e-08 -392.57843 0 Loop time of 0.542859 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.573725134 -392.578425804 -392.578425804 Force two-norm initial, final = 0.79625 2.05969e-11 Force max component initial, final = 0.762935 1.30041e-11 Final line search alpha, max atom move = 1 1.30041e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43735 | 0.43735 | 0.43735 | 0.0 | 80.56 Neigh | 0.028964 | 0.028964 | 0.028964 | 0.0 | 5.34 Comm | 0.019085 | 0.019085 | 0.019085 | 0.0 | 3.52 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.13 Other | | 0.05655 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13143 ave 13143 max 13143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13143 Ave neighs/atom = 113.302 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783155 -392.51829 -392.51829 166.41983 -78.698832 46.261098 531.69722 -392.51829 0 783200 -392.52155 -392.52155 -46.288593 -45.18877 -78.77943 -14.897578 -392.52155 0 783300 -392.52165 -392.52165 0.47778338 -0.98463081 0.36219451 2.0557865 -392.52165 0 783400 -392.52165 -392.52165 0.22363298 0.31179404 0.28532675 0.073778145 -392.52165 0 783500 -392.52165 -392.52165 0.090697459 0.048606556 0.008550352 0.21493547 -392.52165 0 783600 -392.52165 -392.52165 0.0013369409 0.00061412794 0.0019007956 0.0014958992 -392.52165 0 783700 -392.52165 -392.52165 -3.4127039e-06 -1.6271937e-05 -6.1099291e-06 1.2143755e-05 -392.52165 0 783800 -392.52165 -392.52165 -6.0350836e-07 -3.4532204e-07 -9.9191203e-07 -4.73291e-07 -392.52165 0 783900 -392.52165 -392.52165 1.9526241e-07 8.6742288e-08 2.998161e-07 1.9922883e-07 -392.52165 0 783958 -392.52165 -392.52165 3.4851792e-09 4.854181e-09 -2.2212326e-09 7.8225891e-09 -392.52165 0 Loop time of 0.631441 on 1 procs for 803 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.518289858 -392.521654127 -392.521654127 Force two-norm initial, final = 0.675627 1.51613e-11 Force max component initial, final = 0.641024 9.43035e-12 Final line search alpha, max atom move = 1 9.43035e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52527 | 0.52527 | 0.52527 | 0.0 | 83.19 Neigh | 0.022424 | 0.022424 | 0.022424 | 0.0 | 3.55 Comm | 0.018429 | 0.018429 | 0.018429 | 0.0 | 2.92 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.12 Other | | 0.06445 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13131 ave 13131 max 13131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13131 Ave neighs/atom = 113.198 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783958 -392.47036 -392.47036 137.58979 -71.356111 48.956979 435.1685 -392.47036 0 784000 -392.4726 -392.4726 -0.17609585 11.650181 -7.1459234 -5.032545 -392.4726 0 784100 -392.4727 -392.4727 -1.783233 -0.75981026 -2.2302123 -2.3596763 -392.4727 0 784200 -392.4727 -392.4727 0.48477976 -0.2622807 0.4485842 1.2680358 -392.4727 0 784300 -392.4727 -392.4727 0.1730646 0.21590751 0.017750824 0.28553547 -392.4727 0 784400 -392.4727 -392.4727 -0.0026389335 0.0044100261 -0.0012315248 -0.011095302 -392.4727 0 784500 -392.4727 -392.4727 -0.00012974334 -0.00016943103 -0.00041577728 0.00019597828 -392.4727 0 784600 -392.4727 -392.4727 -3.9032433e-05 -0.00027010757 4.9267927e-05 0.00010374235 -392.4727 0 784669 -392.4727 -392.4727 3.1047103e-06 4.0418081e-06 3.4931515e-06 1.7791714e-06 -392.4727 0 Loop time of 0.476477 on 1 procs for 711 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 = -392.470361473 -392.47269936 -392.47269936 Force two-norm initial, final = 0.556499 7.92844e-09 Force max component initial, final = 0.52481 4.87635e-09 Final line search alpha, max atom move = 1 4.87635e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38049 | 0.38049 | 0.38049 | 0.0 | 79.85 Neigh | 0.018394 | 0.018394 | 0.018394 | 0.0 | 3.86 Comm | 0.015942 | 0.015942 | 0.015942 | 0.0 | 3.35 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.13 Other | | 0.06091 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13125 ave 13125 max 13125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13125 Ave neighs/atom = 113.147 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784669 -392.43113 -392.43113 126.21487 -23.965505 43.989681 358.62045 -392.43113 0 784700 -392.43268 -392.43268 -68.298453 -36.8881 -102.04223 -65.96503 -392.43268 0 784800 -392.43276 -392.43276 3.4583673 5.0630691 0.4049087 4.907124 -392.43276 0 784900 -392.43276 -392.43276 0.033875892 0.087171745 -0.021861737 0.036317668 -392.43276 0 785000 -392.43276 -392.43276 0.0034848956 0.0042191223 0.0039872082 0.0022483562 -392.43276 0 785100 -392.43276 -392.43276 4.124643e-05 4.213915e-05 4.3294427e-05 3.8305714e-05 -392.43276 0 785196 -392.43276 -392.43276 5.5802118e-09 4.9929189e-09 6.5865136e-09 5.1612028e-09 -392.43276 0 Loop time of 0.339659 on 1 procs for 527 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 = -392.431129891 -392.432760999 -392.432760999 Force two-norm initial, final = 0.454844 1.83929e-11 Force max component initial, final = 0.432608 7.94687e-12 Final line search alpha, max atom move = 1 7.94687e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27662 | 0.27662 | 0.27662 | 0.0 | 81.44 Neigh | 0.015884 | 0.015884 | 0.015884 | 0.0 | 4.68 Comm | 0.01168 | 0.01168 | 0.01168 | 0.0 | 3.44 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.13 Other | | 0.03494 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785196 -392.40195 -392.40195 107.86233 11.727169 33.099702 278.7601 -392.40195 0 785200 -392.40218 -392.40218 -117.83317 -252.12144 -300.87449 199.49641 -392.40218 0 785300 -392.40295 -392.40295 -9.1599343 -2.2158193 -20.065485 -5.1984984 -392.40295 0 785400 -392.40296 -392.40296 0.46490824 -0.54113099 2.5578593 -0.62200357 -392.40296 0 785500 -392.40296 -392.40296 -0.49129994 -0.90171892 -0.072069682 -0.50011122 -392.40296 0 785600 -392.40296 -392.40296 -0.0034846076 -0.0043081065 -0.0030074955 -0.0031382206 -392.40296 0 785700 -392.40296 -392.40296 -0.00025034229 -0.00061434247 -0.0013909999 0.0012543155 -392.40296 0 785800 -392.40296 -392.40296 -6.5349016e-06 -7.2371047e-06 1.9564142e-06 -1.4324014e-05 -392.40296 0 785900 -392.40296 -392.40296 -5.4850375e-09 4.4595499e-07 -5.5041091e-07 8.8000812e-08 -392.40296 0 785994 -392.40296 -392.40296 8.5544674e-09 2.3456307e-08 5.4941886e-09 -3.287093e-09 -392.40296 0 Loop time of 0.553301 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.401950038 -392.40295798 -392.40295798 Force two-norm initial, final = 0.353007 3.63476e-11 Force max component initial, final = 0.336354 2.83088e-11 Final line search alpha, max atom move = 1 2.83088e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44413 | 0.44413 | 0.44413 | 0.0 | 80.27 Neigh | 0.031003 | 0.031003 | 0.031003 | 0.0 | 5.60 Comm | 0.019325 | 0.019325 | 0.019325 | 0.0 | 3.49 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.13 Other | | 0.05799 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785994 -392.38294 -392.38294 76.386519 20.319706 18.144459 190.69539 -392.38294 0 786000 -392.38327 -392.38327 2.7260687 -12.792918 -12.26541 33.236534 -392.38327 0 786100 -392.38342 -392.38342 -0.621639 0.058144711 0.17696016 -2.1000219 -392.38342 0 786200 -392.38343 -392.38343 0.24398338 -0.10596224 0.53858904 0.29932333 -392.38343 0 786300 -392.38343 -392.38343 0.26435202 0.6632211 0.058439458 0.071395497 -392.38343 0 786400 -392.38343 -392.38343 -0.051057175 -0.13319024 0.066448304 -0.086429591 -392.38343 0 786500 -392.38343 -392.38343 -0.081473706 -0.06490284 -0.08176937 -0.097748909 -392.38343 0 786564 -392.38343 -392.38343 0.010817863 0.024784695 0.00411716 0.0035517324 -392.38343 0 Loop time of 0.375213 on 1 procs for 570 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.382943451 -392.383425621 -392.383425621 Force two-norm initial, final = 0.241973 3.36557e-05 Force max component initial, final = 0.230143 2.99159e-05 Final line search alpha, max atom move = 1 2.99159e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31332 | 0.31332 | 0.31332 | 0.0 | 83.50 Neigh | 0.0084205 | 0.0084205 | 0.0084205 | 0.0 | 2.24 Comm | 0.012496 | 0.012496 | 0.012496 | 0.0 | 3.33 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.15 Other | | 0.04031 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786564 -392.37335 -392.37335 36.46518 6.627775 4.8679249 97.899841 -392.37335 0 786600 -392.37348 -392.37348 -0.59464473 -0.55623845 3.077611 -4.3053067 -392.37348 0 786700 -392.37348 -392.37348 0.060710775 0.05898339 0.048212017 0.074936918 -392.37348 0 786800 -392.37348 -392.37348 6.6755646e-05 0.0012986231 -0.000761474 -0.00033688212 -392.37348 0 786900 -392.37348 -392.37348 -2.694923e-05 5.4710252e-06 -1.2552653e-05 -7.3766062e-05 -392.37348 0 787000 -392.37348 -392.37348 -8.4871796e-08 -4.548492e-08 -8.3177951e-08 -1.2595252e-07 -392.37348 0 787050 -392.37348 -392.37348 -1.9194451e-09 -1.5083253e-09 -4.0489438e-09 -2.0106607e-10 -392.37348 0 Loop time of 0.331677 on 1 procs for 486 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.373350935 -392.373484375 -392.373484375 Force two-norm initial, final = 0.123628 1.28783e-11 Force max component initial, final = 0.118169 4.88762e-12 Final line search alpha, max atom move = 1 4.88762e-12 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27479 | 0.27479 | 0.27479 | 0.0 | 82.85 Neigh | 0.0090022 | 0.0090022 | 0.0090022 | 0.0 | 2.71 Comm | 0.011291 | 0.011291 | 0.011291 | 0.0 | 3.40 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.13 Other | | 0.03606 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787050 -392.37236 -392.37236 3.3551799 1.7825896 -2.2758214 10.558772 -392.37236 0 787100 -392.37237 -392.37237 1.9294754 1.6671239 1.8496259 2.2716766 -392.37237 0 787200 -392.37237 -392.37237 -0.047652334 0.4084161 0.70810678 -1.2594799 -392.37237 0 787300 -392.37237 -392.37237 0.021782953 0.13176887 -0.23733904 0.17091903 -392.37237 0 787400 -392.37237 -392.37237 0.035526741 0.043322324 0.0367707 0.026487198 -392.37237 0 787500 -392.37237 -392.37237 -0.00043006851 -0.00012175079 -0.00078652664 -0.00038192811 -392.37237 0 787583 -392.37237 -392.37237 4.5145001e-06 -1.9145043e-05 2.4673241e-05 8.0153031e-06 -392.37237 0 Loop time of 0.387603 on 1 procs for 533 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.372358703 -392.372365831 -392.372365831 Force two-norm initial, final = 0.0156156 4.11929e-08 Force max component initial, final = 0.0127459 2.97843e-08 Final line search alpha, max atom move = 1 2.97843e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32484 | 0.32484 | 0.32484 | 0.0 | 83.81 Neigh | 0.0023382 | 0.0023382 | 0.0023382 | 0.0 | 0.60 Comm | 0.011921 | 0.011921 | 0.011921 | 0.0 | 3.08 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.13 Other | | 0.04789 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787583 -392.37993 -392.37993 -26.367508 3.4927559 -7.9178241 -74.677456 -392.37993 0 787600 -392.37999 -392.37999 27.775515 30.141992 21.36854 31.816011 -392.37999 0 787700 -392.38001 -392.38001 1.0845209 2.0200965 0.29908786 0.93437826 -392.38001 0 787800 -392.38001 -392.38001 0.14421903 -0.52981776 -0.023813101 0.98628796 -392.38001 0 787900 -392.38001 -392.38001 -0.15195183 -0.18779161 -0.084279799 -0.18378409 -392.38001 0 788000 -392.38001 -392.38001 0.0014367283 0.010783617 -0.026182364 0.019708932 -392.38001 0 788100 -392.38001 -392.38001 7.9496461e-05 -6.2525991e-06 0.00015500599 8.973599e-05 -392.38001 0 788200 -392.38001 -392.38001 1.1110679e-07 5.5754219e-07 4.6685208e-07 -6.9107389e-07 -392.38001 0 788253 -392.38001 -392.38001 -6.0969676e-08 -5.9199432e-08 -3.4063571e-07 2.1692611e-07 -392.38001 0 Loop time of 0.504221 on 1 procs for 670 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.379925153 -392.380006031 -392.380006031 Force two-norm initial, final = 0.0945449 7.2245e-10 Force max component initial, final = 0.0901464 4.11176e-10 Final line search alpha, max atom move = 1 4.11176e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42791 | 0.42791 | 0.42791 | 0.0 | 84.86 Neigh | 0.0058846 | 0.0058846 | 0.0058846 | 0.0 | 1.17 Comm | 0.014116 | 0.014116 | 0.014116 | 0.0 | 2.80 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.04 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.12 Other | | 0.05552 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788253 -392.39675 -392.39675 -66.296164 -12.430808 -18.544302 -167.91338 -392.39675 0 788300 -392.39711 -392.39711 1.2479507 -1.3737294 -8.9853019 14.102883 -392.39711 0 788400 -392.39713 -392.39713 1.7263119 1.93384 2.1462963 1.0987994 -392.39713 0 788500 -392.39713 -392.39713 0.70555425 1.0221529 1.0850403 0.0094695723 -392.39713 0 788600 -392.39713 -392.39713 0.088428353 0.051762849 0.067832568 0.14568964 -392.39713 0 788700 -392.39713 -392.39713 0.006472104 0.004119936 0.0051244923 0.010171884 -392.39713 0 788760 -392.39713 -392.39713 8.8448438e-06 1.1494539e-05 -1.6761654e-05 3.1801647e-05 -392.39713 0 Loop time of 0.378219 on 1 procs for 507 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.396750026 -392.397129115 -392.397129115 Force two-norm initial, final = 0.212243 1.10109e-07 Force max component initial, final = 0.202684 3.83866e-08 Final line search alpha, max atom move = 1 3.83866e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30313 | 0.30313 | 0.30313 | 0.0 | 80.15 Neigh | 0.020904 | 0.020904 | 0.020904 | 0.0 | 5.53 Comm | 0.011699 | 0.011699 | 0.011699 | 0.0 | 3.09 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.12 Other | | 0.04196 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13119 ave 13119 max 13119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13119 Ave neighs/atom = 113.095 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788760 -392.42377 -392.42377 -101.69042 -13.295202 -32.902211 -258.87384 -392.42377 0 788800 -392.42458 -392.42458 13.036689 -3.2052732 15.037636 27.277705 -392.42458 0 788900 -392.42465 -392.42465 0.94312142 0.95152045 1.1702524 0.7075914 -392.42465 0 789000 -392.42465 -392.42465 0.38906902 0.40664439 0.48405664 0.27650604 -392.42465 0 789100 -392.42465 -392.42465 -0.05252162 -0.038904644 0.023897811 -0.14255803 -392.42465 0 789200 -392.42465 -392.42465 0.0012200081 0.0039626177 0.0026311278 -0.0029337212 -392.42465 0 789300 -392.42465 -392.42465 0.00035814775 -0.00085718829 0.0020218382 -9.0206637e-05 -392.42465 0 789400 -392.42465 -392.42465 1.401111e-05 -1.312146e-05 2.3672181e-05 3.148261e-05 -392.42465 0 789500 -392.42465 -392.42465 -4.4638641e-09 -9.6803974e-08 7.4733966e-08 8.6784162e-09 -392.42465 0 789557 -392.42465 -392.42465 2.509526e-08 4.9518299e-08 5.1938866e-08 -2.6171385e-08 -392.42465 0 Loop time of 0.61381 on 1 procs for 797 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 = -392.423766897 -392.424648578 -392.424648578 Force two-norm initial, final = 0.327072 9.76825e-11 Force max component initial, final = 0.312438 6.26745e-11 Final line search alpha, max atom move = 1 6.26745e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49226 | 0.49226 | 0.49226 | 0.0 | 80.20 Neigh | 0.040821 | 0.040821 | 0.040821 | 0.0 | 6.65 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 3.06 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.11 Other | | 0.06116 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13128 ave 13128 max 13128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13128 Ave neighs/atom = 113.172 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789557 -392.46132 -392.46132 -124.60386 11.781553 -44.816727 -340.7764 -392.46132 0 789600 -392.46274 -392.46274 -4.574822 -21.471943 6.3893017 1.3581749 -392.46274 0 789700 -392.46281 -392.46281 -1.761816 -1.4634875 0.14404151 -3.9660021 -392.46281 0 789800 -392.46281 -392.46281 -0.93240547 -1.9232221 -0.23060938 -0.64338488 -392.46281 0 789900 -392.46281 -392.46281 -0.02676475 -0.22162276 0.1800767 -0.038748191 -392.46281 0 789977 -392.46281 -392.46281 0.00032273177 -0.0010984658 0.0050984836 -0.0030318225 -392.46281 0 Loop time of 0.276717 on 1 procs for 420 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.461315408 -392.462814789 -392.462814789 Force two-norm initial, final = 0.430238 1.05678e-05 Force max component initial, final = 0.411203 6.15097e-06 Final line search alpha, max atom move = 1 6.15097e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21314 | 0.21314 | 0.21314 | 0.0 | 77.03 Neigh | 0.026713 | 0.026713 | 0.026713 | 0.0 | 9.65 Comm | 0.010015 | 0.010015 | 0.010015 | 0.0 | 3.62 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.12 Other | | 0.02644 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13132 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13132 Ave neighs/atom = 113.207 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789977 -392.50867 -392.50867 -135.8299 56.434264 -51.934162 -411.98981 -392.50867 0 790000 -392.5106 -392.5106 23.896341 114.38927 -9.2867578 -33.413489 -392.5106 0 790100 -392.51082 -392.51082 2.999144 1.7020263 8.4396287 -1.1442229 -392.51082 0 790200 -392.51083 -392.51083 0.05433869 -1.031226 0.37196385 0.82227821 -392.51083 0 790300 -392.51083 -392.51083 0.18542627 -0.26605195 0.26810979 0.55422098 -392.51083 0 790400 -392.51083 -392.51083 -0.00084460226 0.0012052712 0.014598877 -0.018337955 -392.51083 0 790500 -392.51083 -392.51083 -5.4214359e-05 -0.00010524904 -3.6848535e-05 -2.0545503e-05 -392.51083 0 790600 -392.51083 -392.51083 9.4752979e-07 1.7481809e-07 1.5127854e-06 1.1549859e-06 -392.51083 0 790700 -392.51083 -392.51083 1.0097737e-09 9.6884737e-10 -6.4306372e-10 2.7035374e-09 -392.51083 0 790720 -392.51083 -392.51083 -5.3642074e-09 -1.5255387e-08 1.3473857e-08 -1.4311091e-08 -392.51083 0 Loop time of 0.505476 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.508670623 -392.510825948 -392.510825948 Force two-norm initial, final = 0.523711 3.12551e-11 Force max component initial, final = 0.497011 1.83964e-11 Final line search alpha, max atom move = 1 1.83964e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40451 | 0.40451 | 0.40451 | 0.0 | 80.03 Neigh | 0.03143 | 0.03143 | 0.03143 | 0.0 | 6.22 Comm | 0.017524 | 0.017524 | 0.017524 | 0.0 | 3.47 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.13 Other | | 0.05122 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 113.379 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790720 -392.56435 -392.56435 -149.50714 84.968326 -52.704984 -480.78476 -392.56435 0 790800 -392.56723 -392.56723 -4.1899295 11.741449 -21.996111 -2.3151265 -392.56723 0 790900 -392.56726 -392.56726 -0.58987338 -0.72094744 0.1653846 -1.2140573 -392.56726 0 791000 -392.56726 -392.56726 -0.45416591 -0.091346415 0.39675831 -1.6679096 -392.56726 0 791100 -392.56726 -392.56726 0.019640886 -0.033758407 0.093582615 -0.00090154956 -392.56726 0 791200 -392.56726 -392.56726 0.11821066 0.31382943 0.012329038 0.02847351 -392.56726 0 791300 -392.56726 -392.56726 -0.008970276 -0.0066536722 -0.016044785 -0.004212371 -392.56726 0 791400 -392.56726 -392.56726 0.0039440406 -0.00024875884 0.0074570483 0.0046238324 -392.56726 0 791500 -392.56726 -392.56726 -2.3405431e-05 1.1016473e-05 1.2379047e-05 -9.3611815e-05 -392.56726 0 791600 -392.56726 -392.56726 -9.5219768e-08 -1.4820554e-07 -1.3369083e-07 -3.7629333e-09 -392.56726 0 791659 -392.56726 -392.56726 1.1517762e-09 -9.9608478e-10 -1.7660019e-08 2.2111432e-08 -392.56726 0 Loop time of 0.608233 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.564351375 -392.567257456 -392.567257456 Force two-norm initial, final = 0.613233 3.60399e-11 Force max component initial, final = 0.579848 2.66693e-11 Final line search alpha, max atom move = 1 2.66693e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49729 | 0.49729 | 0.49729 | 0.0 | 81.76 Neigh | 0.027399 | 0.027399 | 0.027399 | 0.0 | 4.50 Comm | 0.020624 | 0.020624 | 0.020624 | 0.0 | 3.39 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.13 Other | | 0.062 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13156 Ave neighs/atom = 113.414 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791659 -392.62782 -392.62782 -185.97936 54.602745 -45.773613 -566.76721 -392.62782 0 791700 -392.63157 -392.63157 0.79262723 -15.996595 11.852748 6.5217286 -392.63157 0 791800 -392.6318 -392.6318 -1.2822789 -0.12056565 -2.3505152 -1.3757559 -392.6318 0 791900 -392.6318 -392.6318 -0.60665789 -1.2489962 -0.11546006 -0.45551744 -392.6318 0 792000 -392.6318 -392.6318 -0.017544799 -0.02928722 -0.013281686 -0.010065491 -392.6318 0 792100 -392.6318 -392.6318 -0.0037900138 -0.0043951965 -0.0028980658 -0.0040767792 -392.6318 0 792200 -392.6318 -392.6318 -3.7878114e-05 -9.6436893e-06 -6.7519761e-05 -3.6470893e-05 -392.6318 0 792300 -392.6318 -392.6318 -3.0103148e-08 -1.1923055e-07 -1.3653564e-07 1.6545674e-07 -392.6318 0 792372 -392.6318 -392.6318 8.1755225e-10 1.1956945e-09 8.5051847e-10 4.0644381e-10 -392.6318 0 Loop time of 0.507002 on 1 procs for 713 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 = -392.627822663 -392.631797125 -392.631797125 Force two-norm initial, final = 0.713205 7.80025e-12 Force max component initial, final = 0.683351 1.79938e-12 Final line search alpha, max atom move = 1 1.79938e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40387 | 0.40387 | 0.40387 | 0.0 | 79.66 Neigh | 0.032928 | 0.032928 | 0.032928 | 0.0 | 6.49 Comm | 0.017647 | 0.017647 | 0.017647 | 0.0 | 3.48 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.13 Other | | 0.05176 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792372 -392.69946 -392.69946 -212.86296 39.79178 -30.49896 -647.88171 -392.69946 0 792400 -392.70402 -392.70402 -3.8854104 -56.298391 -8.0722874 52.714448 -392.70402 0 792500 -392.70449 -392.70449 -12.608136 3.3393857 -27.122913 -14.040882 -392.70449 0 792600 -392.70451 -392.70451 1.1336916 0.96857909 2.3347312 0.097764551 -392.70451 0 792700 -392.70451 -392.70451 -0.25359343 -0.16779131 -1.0715829 0.4785939 -392.70451 0 792800 -392.70451 -392.70451 -0.020268847 0.040206869 -0.15789488 0.05688147 -392.70451 0 792900 -392.70451 -392.70451 -0.0099269181 -0.0091597708 -0.0084190395 -0.012201944 -392.70451 0 793000 -392.70451 -392.70451 -0.0079586724 -0.020033664 -0.0068613847 0.0030190312 -392.70451 0 793072 -392.70451 -392.70451 -0.0072621467 -0.0064122682 -0.023206451 0.0078322788 -392.70451 0 Loop time of 0.470762 on 1 procs for 700 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 = -392.699460137 -392.704508347 -392.704508347 Force two-norm initial, final = 0.810036 3.08055e-05 Force max component initial, final = 0.780885 2.79614e-05 Final line search alpha, max atom move = 1 2.79614e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36927 | 0.36927 | 0.36927 | 0.0 | 78.44 Neigh | 0.038721 | 0.038721 | 0.038721 | 0.0 | 8.23 Comm | 0.016594 | 0.016594 | 0.016594 | 0.0 | 3.52 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.12 Other | | 0.04549 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 111 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793072 -392.77829 -392.77829 -233.46328 21.205087 -11.210361 -710.38458 -392.77829 0 793100 -392.78386 -392.78386 -43.589859 -41.766384 -111.62511 22.621916 -392.78386 0 793200 -392.78424 -392.78424 2.1711445 2.2073666 7.1692623 -2.8631955 -392.78424 0 793300 -392.78428 -392.78428 -11.944915 -21.215395 2.9618281 -17.581177 -392.78428 0 793400 -392.78428 -392.78428 -0.055568424 0.71663146 0.084043578 -0.96738031 -392.78428 0 793500 -392.78428 -392.78428 -0.0029935389 0.061450706 -0.1754662 0.10503487 -392.78428 0 793600 -392.78428 -392.78428 0.038019249 -0.019317351 0.04118114 0.092193957 -392.78428 0 793700 -392.78428 -392.78428 -0.0028025274 -0.018549947 0.094463536 -0.084321171 -392.78428 0 793800 -392.78428 -392.78428 -0.012389472 -0.020225547 0.025484119 -0.042426987 -392.78428 0 793900 -392.78428 -392.78428 -0.0008231963 -0.0005064661 -0.00032625825 -0.0016368645 -392.78428 0 794000 -392.78428 -392.78428 -1.30441e-05 2.2630804e-05 -1.8310008e-05 -4.3453096e-05 -392.78428 0 794100 -392.78428 -392.78428 -2.491666e-06 -2.6872835e-07 -3.6140937e-06 -3.5921758e-06 -392.78428 0 794165 -392.78428 -392.78428 9.3265377e-09 -2.0008489e-08 -2.8265008e-08 7.6253111e-08 -392.78428 0 Loop time of 0.940064 on 1 procs for 1093 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 = -392.778292075 -392.78428398 -392.78428398 Force two-norm initial, final = 0.884981 1.53559e-10 Force max component initial, final = 0.855898 9.18878e-11 Final line search alpha, max atom move = 1 9.18878e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74447 | 0.74447 | 0.74447 | 0.0 | 79.19 Neigh | 0.068712 | 0.068712 | 0.068712 | 0.0 | 7.31 Comm | 0.030813 | 0.030813 | 0.030813 | 0.0 | 3.28 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.12 Other | | 0.09475 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 190 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794165 -392.86283 -392.86283 -252.84307 -21.408093 3.3704662 -740.49158 -392.86283 0 794200 -392.8691 -392.8691 1.9153356 -6.4372977 1.621637 10.561668 -392.8691 0 794300 -392.86948 -392.86948 10.398172 3.7690477 16.094089 11.331378 -392.86948 0 794400 -392.86948 -392.86948 0.46202937 0.78966872 0.42008562 0.17633376 -392.86948 0 794500 -392.86948 -392.86948 0.93855494 0.72216781 1.148881 0.94461597 -392.86948 0 794600 -392.86948 -392.86948 -1.1908671 -0.53229105 -2.774686 -0.26562441 -392.86948 0 794700 -392.86948 -392.86948 -0.070539893 0.039802383 -0.1406737 -0.11074836 -392.86948 0 794800 -392.86948 -392.86948 -0.0051777377 0.0023166688 -0.008178986 -0.009670896 -392.86948 0 794900 -392.86948 -392.86948 -0.00054444756 -0.00067813456 -0.00041901619 -0.00053619193 -392.86948 0 794938 -392.86948 -392.86948 -2.8765761e-09 -4.7635768e-10 -9.1091229e-10 -7.2424583e-09 -392.86948 0 Loop time of 0.61584 on 1 procs for 773 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 = -392.862832293 -392.869479214 -392.869479214 Force two-norm initial, final = 0.922395 5.79023e-10 Force max component initial, final = 0.891814 1.19351e-10 Final line search alpha, max atom move = 0.5 5.96756e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49552 | 0.49552 | 0.49552 | 0.0 | 80.46 Neigh | 0.03071 | 0.03071 | 0.03071 | 0.0 | 4.99 Comm | 0.021295 | 0.021295 | 0.021295 | 0.0 | 3.46 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.13 Other | | 0.06734 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794938 -392.95032 -392.95032 -246.19682 -55.364474 28.230241 -711.45624 -392.95032 0 795000 -392.95647 -392.95647 -24.31536 5.6475874 -64.506456 -14.087211 -392.95647 0 795100 -392.95675 -392.95675 -4.8905254 -2.1078366 -13.502412 0.93867256 -392.95675 0 795200 -392.95675 -392.95675 -0.087485957 0.68155688 0.10680675 -1.0508215 -392.95675 0 795300 -392.95675 -392.95675 0.062498038 0.1875822 -0.014534566 0.014446476 -392.95675 0 795400 -392.95675 -392.95675 0.0023701368 -0.0010970177 0.00024679118 0.0079606368 -392.95675 0 795500 -392.95675 -392.95675 -0.00040124637 -0.0008089534 0.0003808538 -0.00077563952 -392.95675 0 795586 -392.95675 -392.95675 -1.6008072e-06 -2.3873166e-06 -4.3307424e-06 1.9156374e-06 -392.95675 0 Loop time of 0.543099 on 1 procs for 648 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.950317074 -392.956754403 -392.956754403 Force two-norm initial, final = 0.890505 1.17767e-08 Force max component initial, final = 0.856481 5.21106e-09 Final line search alpha, max atom move = 1 5.21106e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42573 | 0.42573 | 0.42573 | 0.0 | 78.39 Neigh | 0.038737 | 0.038737 | 0.038737 | 0.0 | 7.13 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 3.57 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.13 Other | | 0.05842 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795586 -393.03466 -393.03466 -209.26842 -72.669052 66.712094 -621.84831 -393.03466 0 795600 -393.03899 -393.03899 32.85255 44.655899 36.702106 17.199645 -393.03899 0 795700 -393.03976 -393.03976 3.9360236 20.751867 -1.3022386 -7.6415573 -393.03976 0 795800 -393.03977 -393.03977 -0.86246508 -0.21903809 0.57977043 -2.9481276 -393.03977 0 795900 -393.03978 -393.03978 -0.26337049 0.068567965 -0.56428767 -0.29439177 -393.03978 0 796000 -393.03978 -393.03978 -0.013491051 0.0046962731 0.086534854 -0.13170428 -393.03978 0 796100 -393.03978 -393.03978 -0.0011858221 -0.0023803512 -0.004726506 0.0035493908 -393.03978 0 796200 -393.03978 -393.03978 -0.00018171526 -0.00032968074 -4.4413143e-05 -0.0001710519 -393.03978 0 796300 -393.03978 -393.03978 2.5862806e-05 3.8295646e-05 5.6463504e-06 3.3646421e-05 -393.03978 0 796400 -393.03978 -393.03978 -5.2074533e-08 -6.7152084e-08 -4.3119613e-08 -4.5951901e-08 -393.03978 0 796408 -393.03978 -393.03978 -1.1780353e-08 -1.2895935e-08 -1.3015888e-08 -9.429236e-09 -393.03978 0 Loop time of 0.71111 on 1 procs for 822 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.034661235 -393.039775935 -393.039775935 Force two-norm initial, final = 0.786923 2.97835e-11 Force max component initial, final = 0.74831 1.5656e-11 Final line search alpha, max atom move = 1 1.5656e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57363 | 0.57363 | 0.57363 | 0.0 | 80.67 Neigh | 0.040755 | 0.040755 | 0.040755 | 0.0 | 5.73 Comm | 0.023591 | 0.023591 | 0.023591 | 0.0 | 3.32 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.12 Other | | 0.07207 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796408 -393.10731 -393.10731 -150.29804 -79.465577 114.17277 -485.60131 -393.10731 0 796500 -393.11055 -393.11055 15.047144 10.289423 32.662751 2.1892589 -393.11055 0 796600 -393.1106 -393.1106 -0.48167265 -0.38627305 -0.28135853 -0.77738636 -393.1106 0 796700 -393.1106 -393.1106 0.076581729 -0.33923857 0.54701951 0.021964248 -393.1106 0 796800 -393.1106 -393.1106 0.006759821 -0.0029397732 0.041398626 -0.01817939 -393.1106 0 796900 -393.1106 -393.1106 0.0006556283 -0.0028606977 0.0020484559 0.0027791267 -393.1106 0 797000 -393.1106 -393.1106 0.00091711772 -0.0017009053 0.0022123226 0.0022399358 -393.1106 0 797100 -393.1106 -393.1106 0.00033763311 0.00095699408 0.00043100926 -0.00037510399 -393.1106 0 797200 -393.1106 -393.1106 -5.7034301e-08 4.0248206e-07 3.1576161e-07 -8.8934657e-07 -393.1106 0 797216 -393.1106 -393.1106 4.2101221e-09 2.0098673e-08 -7.9871473e-09 5.1884053e-10 -393.1106 0 Loop time of 0.629735 on 1 procs for 808 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 = -393.107312552 -393.110598172 -393.110598172 Force two-norm initial, final = 0.632353 1.25451e-10 Force max component initial, final = 0.584175 2.41727e-11 Final line search alpha, max atom move = 0.5 1.20864e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49738 | 0.49738 | 0.49738 | 0.0 | 78.98 Neigh | 0.042729 | 0.042729 | 0.042729 | 0.0 | 6.79 Comm | 0.022143 | 0.022143 | 0.022143 | 0.0 | 3.52 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.13 Other | | 0.06648 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 113.379 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797216 -393.16072 -393.16072 -85.761768 -91.273828 164.20489 -330.21637 -393.16072 0 797300 -393.16232 -393.16232 -3.3171318 -1.7150102 13.324734 -21.561119 -393.16232 0 797400 -393.16235 -393.16235 0.28126393 0.05348296 0.49590081 0.29440801 -393.16235 0 797500 -393.16235 -393.16235 0.30436723 0.28596069 0.33012815 0.29701286 -393.16235 0 797600 -393.16235 -393.16235 0.12501423 0.03122687 0.12800779 0.21580801 -393.16235 0 797700 -393.16235 -393.16235 -0.021836622 0.0058646239 -0.019495922 -0.051878567 -393.16235 0 797800 -393.16235 -393.16235 2.4318366e-05 0.00022674771 0.0001440247 -0.00029781731 -393.16235 0 797900 -393.16235 -393.16235 0.00022158873 0.00015761598 0.00052184595 -1.4695729e-05 -393.16235 0 798000 -393.16235 -393.16235 3.7188372e-10 2.1391434e-08 -1.6106152e-08 -4.1696304e-09 -393.16235 0 798100 -393.16235 -393.16235 3.8681387e-09 3.4034104e-09 7.3857012e-09 8.1530456e-10 -393.16235 0 798118 -393.16235 -393.16235 2.0091575e-09 7.8403501e-10 4.0292535e-09 1.2141838e-09 -393.16235 0 Loop time of 0.651452 on 1 procs for 902 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.160717809 -393.162349531 -393.162349531 Force two-norm initial, final = 0.473532 6.78298e-12 Force max component initial, final = 0.397168 4.84443e-12 Final line search alpha, max atom move = 1 4.84443e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53307 | 0.53307 | 0.53307 | 0.0 | 81.83 Neigh | 0.025069 | 0.025069 | 0.025069 | 0.0 | 3.85 Comm | 0.022151 | 0.022151 | 0.022151 | 0.0 | 3.40 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.13 Other | | 0.0701 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798118 -393.1912 -393.1912 -43.117472 -132.39366 194.97197 -191.93073 -393.1912 0 798200 -393.19179 -393.19179 -15.999661 -19.994511 -9.6983939 -18.306078 -393.19179 0 798300 -393.19179 -393.19179 0.48696786 1.9942024 -1.4224412 0.88914235 -393.19179 0 798400 -393.19179 -393.19179 -0.0038975478 0.14825431 -0.16511291 0.0051659546 -393.19179 0 798500 -393.19179 -393.19179 -0.0012416082 0.0048464282 0.00033992817 -0.008911181 -393.19179 0 798600 -393.19179 -393.19179 -9.5567367e-05 -0.00010113046 -8.3271985e-05 -0.00010229966 -393.19179 0 798700 -393.19179 -393.19179 -1.9541218e-09 -2.9154777e-08 6.1256905e-09 1.7166721e-08 -393.19179 0 798800 -393.19179 -393.19179 3.5148845e-09 3.1555925e-09 3.7272808e-09 3.6617802e-09 -393.19179 0 798813 -393.19179 -393.19179 6.8078255e-10 4.3122627e-10 2.7930216e-09 -1.1819002e-09 -393.19179 0 Loop time of 0.504272 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.191202712 -393.191794687 -393.191794687 Force two-norm initial, final = 0.37249 4.53243e-12 Force max component initial, final = 0.234477 3.35773e-12 Final line search alpha, max atom move = 1 3.35773e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41403 | 0.41403 | 0.41403 | 0.0 | 82.10 Neigh | 0.017234 | 0.017234 | 0.017234 | 0.0 | 3.42 Comm | 0.01701 | 0.01701 | 0.01701 | 0.0 | 3.37 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.13 Other | | 0.05519 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798813 -393.20018 -393.20018 -18.107373 -190.38323 199.49962 -63.438514 -393.20018 0 798900 -393.20033 -393.20033 2.614157 1.5782286 1.5546091 4.7096331 -393.20033 0 799000 -393.20033 -393.20033 0.49051692 -0.21613961 1.4902505 0.19743991 -393.20033 0 799100 -393.20033 -393.20033 -0.48548476 -0.657646 -1.2558059 0.45699767 -393.20033 0 799200 -393.20033 -393.20033 -0.4094017 -0.22625508 0.061181282 -1.0631313 -393.20033 0 799300 -393.20033 -393.20033 -0.0019788804 -0.00013078125 -0.0037907207 -0.0020151393 -393.20033 0 799400 -393.20033 -393.20033 -4.3066424e-07 -7.3351389e-07 6.19341e-08 -6.2041294e-07 -393.20033 0 799466 -393.20033 -393.20033 4.3733256e-09 1.1066719e-08 -1.0136346e-08 1.2189603e-08 -393.20033 0 Loop time of 0.458941 on 1 procs for 653 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.200182638 -393.200327196 -393.200327196 Force two-norm initial, final = 0.34128 4.48586e-11 Force max component initial, final = 0.239908 1.46592e-11 Final line search alpha, max atom move = 1 1.46592e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38719 | 0.38719 | 0.38719 | 0.0 | 84.36 Neigh | 0.0051312 | 0.0051312 | 0.0051312 | 0.0 | 1.12 Comm | 0.015131 | 0.015131 | 0.015131 | 0.0 | 3.30 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.14 Other | | 0.05073 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799466 -393.1915 -393.1915 14.254234 -226.98553 206.78684 62.961391 -393.1915 0 799500 -393.19165 -393.19165 -0.4879893 -0.63143965 -0.94913152 0.11660327 -393.19165 0 799600 -393.19165 -393.19165 0.25821724 0.14721683 0.32158209 0.30585281 -393.19165 0 799700 -393.19165 -393.19165 0.14158002 0.2136214 0.016740563 0.19437809 -393.19165 0 799800 -393.19165 -393.19165 0.11956615 -0.18333999 0.37307881 0.16895963 -393.19165 0 799900 -393.19165 -393.19165 0.028298693 0.046408848 0.013288919 0.025198313 -393.19165 0 800000 -393.19165 -393.19165 2.9406438e-05 2.995501e-05 2.0557216e-05 3.7707088e-05 -393.19165 0 800082 -393.19165 -393.19165 3.3044738e-05 1.5617131e-05 4.7260539e-05 3.6256543e-05 -393.19165 0 Loop time of 0.421933 on 1 procs for 616 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 = -393.191501941 -393.191648109 -393.191648109 Force two-norm initial, final = 0.377681 7.40941e-08 Force max component initial, final = 0.272955 5.68155e-08 Final line search alpha, max atom move = 1 5.68155e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35544 | 0.35544 | 0.35544 | 0.0 | 84.24 Neigh | 0.0056472 | 0.0056472 | 0.0056472 | 0.0 | 1.34 Comm | 0.014026 | 0.014026 | 0.014026 | 0.0 | 3.32 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.14 Other | | 0.04611 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13216 ave 13216 max 13216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13216 Ave neighs/atom = 113.931 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800082 -393.169 -393.169 22.621454 -276.7361 200.12048 144.47998 -393.169 0 800100 -393.16934 -393.16934 -2.7637772 -0.65505692 -1.5937519 -6.0425227 -393.16934 0 800200 -393.16937 -393.16937 0.061343219 0.16282847 0.49475423 -0.47355305 -393.16937 0 800300 -393.16937 -393.16937 0.0046335777 -6.0455586e-05 0.011024573 0.0029366154 -393.16937 0 800400 -393.16937 -393.16937 0.0014629202 0.00078518488 0.0016931153 0.0019104605 -393.16937 0 800416 -393.16937 -393.16937 -0.00014413525 -0.0011208759 0.0020334518 -0.0013449816 -393.16937 0 Loop time of 0.22786 on 1 procs for 334 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 = -393.169004947 -393.169373024 -393.169373024 Force two-norm initial, final = 0.448789 3.67965e-06 Force max component initial, final = 0.332787 2.44467e-06 Final line search alpha, max atom move = 1 2.44467e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18589 | 0.18589 | 0.18589 | 0.0 | 81.58 Neigh | 0.0098591 | 0.0098591 | 0.0098591 | 0.0 | 4.33 Comm | 0.0078185 | 0.0078185 | 0.0078185 | 0.0 | 3.43 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.14 Other | | 0.02391 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800416 -393.13793 -393.13793 53.159993 -226.21989 189.13868 196.56119 -393.13793 0 800500 -393.13851 -393.13851 -0.42588595 -0.98208135 -0.62178413 0.32620765 -393.13851 0 800600 -393.13851 -393.13851 -0.067683378 0.0039764234 -0.19423183 -0.012794729 -393.13851 0 800700 -393.13851 -393.13851 0.080773069 0.12807439 -0.069338086 0.1835829 -393.13851 0 800800 -393.13851 -393.13851 -0.38618562 -0.15400049 -0.4178501 -0.58670628 -393.13851 0 800900 -393.13851 -393.13851 0.053210829 0.036155823 0.11672822 0.0067484398 -393.13851 0 801000 -393.13851 -393.13851 -0.00089362835 0.00036219705 -0.0039589007 0.00091581861 -393.13851 0 801100 -393.13851 -393.13851 0.0011172091 0.0011994924 0.0014135101 0.00073862472 -393.13851 0 801200 -393.13851 -393.13851 -3.8335729e-08 8.3811612e-07 -1.9856779e-06 1.0325546e-06 -393.13851 0 801245 -393.13851 -393.13851 -1.3102716e-11 -1.3107438e-08 8.1722724e-09 4.8958571e-09 -393.13851 0 Loop time of 0.565523 on 1 procs for 829 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 = -393.137932897 -393.138508747 -393.138508747 Force two-norm initial, final = 0.432222 3.03416e-11 Force max component initial, final = 0.272046 1.5769e-11 Final line search alpha, max atom move = 1 1.5769e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47682 | 0.47682 | 0.47682 | 0.0 | 84.31 Neigh | 0.011378 | 0.011378 | 0.011378 | 0.0 | 2.01 Comm | 0.017895 | 0.017895 | 0.017895 | 0.0 | 3.16 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.13 Other | | 0.05857 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12952 Ave neighs/atom = 111.655 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801245 -393.10487 -393.10487 80.470206 -133.1641 169.39462 205.1801 -393.10487 0 801300 -393.10549 -393.10549 8.7687623 15.892113 7.0443482 3.3698254 -393.10549 0 801400 -393.1055 -393.1055 0.60003446 0.62837505 0.7155536 0.45617472 -393.1055 0 801500 -393.1055 -393.1055 0.35947121 0.29943411 0.46208003 0.31689949 -393.1055 0 801600 -393.1055 -393.1055 0.089912179 0.054827057 0.14511543 0.069794046 -393.1055 0 801700 -393.1055 -393.1055 -0.040654017 -0.053087966 -0.032060611 -0.036813472 -393.1055 0 801800 -393.1055 -393.1055 3.99421e-05 -3.0117709e-05 0.00011613277 3.3811235e-05 -393.1055 0 801804 -393.1055 -393.1055 -1.7172764e-05 -2.698121e-05 1.4262365e-05 -3.8799448e-05 -393.1055 0 Loop time of 0.366865 on 1 procs for 559 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.104867657 -393.105503836 -393.105503836 Force two-norm initial, final = 0.367008 2.52748e-07 Force max component initial, final = 0.24676 6.66507e-08 Final line search alpha, max atom move = 1 6.66507e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3021 | 0.3021 | 0.3021 | 0.0 | 82.35 Neigh | 0.013223 | 0.013223 | 0.013223 | 0.0 | 3.60 Comm | 0.012328 | 0.012328 | 0.012328 | 0.0 | 3.36 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.04 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.14 Other | | 0.03858 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12952 Ave neighs/atom = 111.655 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801804 -393.07515 -393.07515 87.417209 -61.130809 140.2981 183.08434 -393.07515 0 801900 -393.07569 -393.07569 -1.2633402 0.93697668 -4.1860329 -0.54096426 -393.07569 0 802000 -393.07569 -393.07569 -0.12576914 0.43311333 -0.72841438 -0.082006374 -393.07569 0 802100 -393.07569 -393.07569 -0.11935565 -0.36836337 -0.42916645 0.43946288 -393.07569 0 802200 -393.07569 -393.07569 -0.0332837 -0.0035079137 -0.09668728 0.00034409463 -393.07569 0 802300 -393.07569 -393.07569 -0.00021822359 0.00055988143 -0.0063972124 0.0051826602 -393.07569 0 802400 -393.07569 -393.07569 6.653962e-05 6.2983946e-05 6.8080186e-05 6.8554728e-05 -393.07569 0 802500 -393.07569 -393.07569 3.6790574e-08 3.2447652e-07 3.4295666e-07 -5.5706145e-07 -393.07569 0 802529 -393.07569 -393.07569 -3.4500707e-08 -3.0147822e-08 -3.8749974e-08 -3.4604325e-08 -393.07569 0 Loop time of 0.46459 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.075151582 -393.075689465 -393.075689465 Force two-norm initial, final = 0.29726 8.8501e-11 Force max component initial, final = 0.220208 4.66079e-11 Final line search alpha, max atom move = 1 4.66079e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38906 | 0.38906 | 0.38906 | 0.0 | 83.74 Neigh | 0.010251 | 0.010251 | 0.010251 | 0.0 | 2.21 Comm | 0.015435 | 0.015435 | 0.015435 | 0.0 | 3.32 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.14 Other | | 0.04908 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12956 ave 12956 max 12956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12956 Ave neighs/atom = 111.69 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802529 -393.05189 -393.05189 71.003787 -31.635535 104.13076 140.51614 -393.05189 0 802600 -393.05222 -393.05222 -2.5171764 -2.8298616 -2.5767614 -2.1449061 -393.05222 0 802700 -393.05223 -393.05223 -0.13499153 -0.55745027 -0.51083394 0.6633096 -393.05223 0 802800 -393.05223 -393.05223 -0.081401308 -0.37320939 -0.10494531 0.23395078 -393.05223 0 802900 -393.05223 -393.05223 0.00084330577 -0.0079547795 0.014704354 -0.0042196568 -393.05223 0 802946 -393.05223 -393.05223 -0.0010164372 -0.0027694881 -0.008995705 0.0087158814 -393.05223 0 Loop time of 0.271368 on 1 procs for 417 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.051892937 -393.052229617 -393.052229617 Force two-norm initial, final = 0.222542 1.76694e-05 Force max component initial, final = 0.169027 1.08213e-05 Final line search alpha, max atom move = 1 1.08213e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22396 | 0.22396 | 0.22396 | 0.0 | 82.53 Neigh | 0.0096793 | 0.0096793 | 0.0096793 | 0.0 | 3.57 Comm | 0.0090826 | 0.0090826 | 0.0090826 | 0.0 | 3.35 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.14 Other | | 0.02819 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12956 ave 12956 max 12956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12956 Ave neighs/atom = 111.69 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802946 -393.03608 -393.03608 36.586649 -38.583446 63.632505 84.710887 -393.03608 0 803000 -393.03621 -393.03621 0.93139512 1.8956139 0.17349082 0.72508063 -393.03621 0 803100 -393.03621 -393.03621 0.62883179 0.67911423 0.5651746 0.64220654 -393.03621 0 803200 -393.03621 -393.03621 0.062155798 -0.13442487 0.12462021 0.19627206 -393.03621 0 803300 -393.03621 -393.03621 -0.12026385 -0.11897659 -0.11876709 -0.12304787 -393.03621 0 803400 -393.03621 -393.03621 -4.1194079e-05 0.0026760091 -0.0033026286 0.00050303734 -393.03621 0 803500 -393.03621 -393.03621 -2.6299112e-05 -0.00017121931 -6.778949e-05 0.00016011147 -393.03621 0 803600 -393.03621 -393.03621 -1.63807e-07 -6.4245182e-08 -2.6857032e-07 -1.5860551e-07 -393.03621 0 803659 -393.03621 -393.03621 -8.3856422e-09 -9.6755021e-09 -7.1353663e-09 -8.3460584e-09 -393.03621 0 Loop time of 0.459846 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.036076611 -393.036209189 -393.036209189 Force two-norm initial, final = 0.141051 2.01508e-11 Force max component initial, final = 0.101908 1.16409e-11 Final line search alpha, max atom move = 1 1.16409e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39081 | 0.39081 | 0.39081 | 0.0 | 84.99 Neigh | 0.0027421 | 0.0027421 | 0.0027421 | 0.0 | 0.60 Comm | 0.01507 | 0.01507 | 0.01507 | 0.0 | 3.28 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.14 Other | | 0.05043 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803659 -393.02763 -393.02763 8.1264693 -29.807197 23.801847 30.384757 -393.02763 0 803700 -393.02765 -393.02765 -0.085683383 0.025694863 -0.053977744 -0.22876727 -393.02765 0 803800 -393.02765 -393.02765 0.016188274 0.16918149 -0.034268229 -0.08634844 -393.02765 0 803900 -393.02765 -393.02765 3.9134908e-05 0.0002720928 -0.00022531448 7.0626405e-05 -393.02765 0 803962 -393.02765 -393.02765 2.0309294e-06 -6.4021763e-07 4.6722185e-06 2.0607873e-06 -393.02765 0 Loop time of 0.192024 on 1 procs for 303 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027630796 -393.027651168 -393.027651168 Force two-norm initial, final = 0.0605675 1.07004e-08 Force max component initial, final = 0.0365549 5.62092e-09 Final line search alpha, max atom move = 1 5.62092e-09 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16224 | 0.16224 | 0.16224 | 0.0 | 84.49 Neigh | 0.0023127 | 0.0023127 | 0.0023127 | 0.0 | 1.20 Comm | 0.0064259 | 0.0064259 | 0.0064259 | 0.0 | 3.35 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.15 Other | | 0.02071 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12968 ave 12968 max 12968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12968 Ave neighs/atom = 111.793 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803962 -393.02682 -393.02682 -6.5607835 10.885013 -13.504196 -17.063167 -393.02682 0 804000 -393.02683 -393.02683 -0.21347733 -1.3601868 -0.093108892 0.8128637 -393.02683 0 804100 -393.02683 -393.02683 -0.26956373 -0.41213125 -0.45014362 0.053583685 -393.02683 0 804200 -393.02683 -393.02683 -0.2359226 -0.12836271 -0.42653199 -0.15287309 -393.02683 0 804300 -393.02683 -393.02683 -0.010675394 -0.097956772 0.00041512603 0.065515465 -393.02683 0 804400 -393.02683 -393.02683 -0.0020012273 -0.0048133455 -0.011303121 0.010112784 -393.02683 0 804500 -393.02683 -393.02683 -4.1177973e-05 -4.308958e-05 -2.0974764e-05 -5.9469575e-05 -393.02683 0 804600 -393.02683 -393.02683 -7.3247409e-07 6.7409666e-06 -2.9651668e-06 -5.973222e-06 -393.02683 0 804700 -393.02683 -393.02683 1.3688212e-08 2.2086883e-08 1.3642585e-08 5.3351669e-09 -393.02683 0 804703 -393.02683 -393.02683 -4.9768829e-09 -8.7347724e-09 -5.6625151e-09 -5.3336125e-10 -393.02683 0 Loop time of 0.483449 on 1 procs for 741 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026816677 -393.026825191 -393.026825191 Force two-norm initial, final = 0.0309193 2.06678e-11 Force max component initial, final = 0.0205283 1.05084e-11 Final line search alpha, max atom move = 1 1.05084e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41214 | 0.41214 | 0.41214 | 0.0 | 85.25 Neigh | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.24 Comm | 0.015745 | 0.015745 | 0.015745 | 0.0 | 3.26 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.15 Other | | 0.05353 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12968 ave 12968 max 12968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12968 Ave neighs/atom = 111.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804703 -393.03376 -393.03376 -28.905245 32.495861 -51.861938 -67.349659 -393.03376 0 804800 -393.03385 -393.03385 0.35987841 0.31530762 0.30330018 0.46102743 -393.03385 0 804900 -393.03385 -393.03385 -0.25103117 -0.417418 0.055522686 -0.39119818 -393.03385 0 805000 -393.03385 -393.03385 -0.30435212 -0.695169 -0.08139098 -0.13649639 -393.03385 0 805100 -393.03385 -393.03385 -0.024595269 -0.038121691 -0.026173675 -0.0094904407 -393.03385 0 805200 -393.03385 -393.03385 -0.0052550083 -0.0092523985 -0.013704629 0.0071920021 -393.03385 0 805300 -393.03385 -393.03385 -0.00019282528 -0.00014639178 0.0015186495 -0.0019507336 -393.03385 0 805400 -393.03385 -393.03385 -1.292582e-05 8.2451997e-05 -0.00020808355 8.6854092e-05 -393.03385 0 805441 -393.03385 -393.03385 -5.4630625e-06 -5.8106935e-06 -5.8185444e-06 -4.7599495e-06 -393.03385 0 Loop time of 0.46979 on 1 procs for 738 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.033759816 -393.033854602 -393.033854602 Force two-norm initial, final = 0.114002 1.33184e-08 Force max component initial, final = 0.0810262 7.00004e-09 Final line search alpha, max atom move = 1 7.00004e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39646 | 0.39646 | 0.39646 | 0.0 | 84.39 Neigh | 0.0065269 | 0.0065269 | 0.0065269 | 0.0 | 1.39 Comm | 0.015418 | 0.015418 | 0.015418 | 0.0 | 3.28 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.14 Other | | 0.05058 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12968 ave 12968 max 12968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12968 Ave neighs/atom = 111.793 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805441 -393.0488 -393.0488 -61.996242 24.897433 -91.300592 -119.58557 -393.0488 0 805500 -393.04908 -393.04908 3.5443739 6.2604591 6.4379369 -2.0652745 -393.04908 0 805600 -393.04909 -393.04909 -0.81559659 0.16273702 -0.90478491 -1.7047419 -393.04909 0 805700 -393.04909 -393.04909 -0.73367402 -0.43085151 -0.67885929 -1.0913113 -393.04909 0 805800 -393.04909 -393.04909 0.18840309 0.24480484 0.25073376 0.069670665 -393.04909 0 805900 -393.04909 -393.04909 0.0037589216 0.009548804 -0.031438752 0.033166713 -393.04909 0 806000 -393.04909 -393.04909 -6.0226427e-05 0.00023217749 3.140591e-05 -0.00044426268 -393.04909 0 806100 -393.04909 -393.04909 1.1256353e-07 -5.8918036e-07 -8.6437049e-07 1.7912415e-06 -393.04909 0 806200 -393.04909 -393.04909 -5.8857436e-08 -1.7200834e-07 -2.3664839e-07 2.3208442e-07 -393.04909 0 806260 -393.04909 -393.04909 5.8093198e-09 8.0399753e-09 1.0570948e-08 -1.182964e-09 -393.04909 0 Loop time of 0.519106 on 1 procs for 819 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.048802043 -393.049090061 -393.049090061 Force two-norm initial, final = 0.191418 1.63792e-11 Force max component initial, final = 0.143863 1.27164e-11 Final line search alpha, max atom move = 1 1.27164e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43563 | 0.43563 | 0.43563 | 0.0 | 83.92 Neigh | 0.010252 | 0.010252 | 0.010252 | 0.0 | 1.97 Comm | 0.017149 | 0.017149 | 0.017149 | 0.0 | 3.30 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.13 Other | | 0.05525 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12972 ave 12972 max 12972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12972 Ave neighs/atom = 111.828 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806260 -393.07163 -393.07163 -78.284534 46.29309 -126.46647 -154.68022 -393.07163 0 806300 -393.0721 -393.0721 -12.888435 -1.1061574 -20.992543 -16.566605 -393.0721 0 806400 -393.07212 -393.07212 0.9527678 1.0280889 0.29850061 1.5317139 -393.07212 0 806500 -393.07212 -393.07212 0.052611099 -0.64962895 0.037514698 0.76994755 -393.07212 0 806600 -393.07212 -393.07212 -0.10097865 -0.27660974 -0.090274244 0.063948021 -393.07212 0 806700 -393.07212 -393.07212 -0.006403185 -0.0036273247 -0.0038475877 -0.011734642 -393.07212 0 806770 -393.07212 -393.07212 -0.00030133412 0.00036360123 -0.0010170461 -0.00025055751 -393.07212 0 Loop time of 0.32678 on 1 procs for 510 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.071628177 -393.072122014 -393.072122014 Force two-norm initial, final = 0.256673 3.49471e-06 Force max component initial, final = 0.186065 1.22336e-06 Final line search alpha, max atom move = 1 1.22336e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2682 | 0.2682 | 0.2682 | 0.0 | 82.07 Neigh | 0.012811 | 0.012811 | 0.012811 | 0.0 | 3.92 Comm | 0.011224 | 0.011224 | 0.011224 | 0.0 | 3.43 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.15 Other | | 0.03399 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806770 -393.09984 -393.09984 -67.574447 111.81776 -154.41198 -160.12913 -393.09984 0 806800 -393.10038 -393.10038 -9.7968201 -14.194227 -6.860599 -8.3356345 -393.10038 0 806900 -393.10041 -393.10041 -0.28716805 -0.30190884 -0.29352774 -0.26606758 -393.10041 0 807000 -393.10041 -393.10041 -0.13512016 -0.28479925 -0.20999358 0.089432326 -393.10041 0 807100 -393.10041 -393.10041 -0.033032179 0.0051872455 -0.018215386 -0.086068396 -393.10041 0 807200 -393.10041 -393.10041 0.019357815 -0.0065911265 0.14451962 -0.07985505 -393.10041 0 807300 -393.10041 -393.10041 0.00035725468 0.0024510296 -0.00065545804 -0.00072380753 -393.10041 0 807400 -393.10041 -393.10041 1.5972603e-06 3.7834578e-05 2.2893328e-05 -5.5936125e-05 -393.10041 0 807500 -393.10041 -393.10041 -2.6348776e-08 -4.1989949e-08 -8.5836404e-09 -2.8472739e-08 -393.10041 0 807598 -393.10041 -393.10041 -1.0891686e-08 -1.0018981e-08 -3.6754038e-09 -1.8980672e-08 -393.10041 0 Loop time of 0.521987 on 1 procs for 828 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 = -393.099837087 -393.100414527 -393.100414527 Force two-norm initial, final = 0.308921 2.84909e-11 Force max component initial, final = 0.192597 2.28302e-11 Final line search alpha, max atom move = 1 2.28302e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43405 | 0.43405 | 0.43405 | 0.0 | 83.15 Neigh | 0.014644 | 0.014644 | 0.014644 | 0.0 | 2.81 Comm | 0.017509 | 0.017509 | 0.017509 | 0.0 | 3.35 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.14 Other | | 0.0549 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807598 -393.12848 -393.12848 -31.320505 208.63801 -173.04988 -129.54964 -393.12848 0 807600 -393.12857 -393.12857 -22.88242 -30.291123 -31.420537 -6.9355997 -393.12857 0 807700 -393.12896 -393.12896 0.18756353 -0.64570968 1.3697057 -0.16130548 -393.12896 0 807800 -393.12896 -393.12896 0.08028789 0.079151054 -0.064264377 0.22597699 -393.12896 0 807900 -393.12896 -393.12896 0.11969561 0.1458014 0.19919198 0.014093461 -393.12896 0 808000 -393.12896 -393.12896 -0.0052243644 -0.0089343778 -0.00086651907 -0.0058721963 -393.12896 0 808100 -393.12896 -393.12896 -0.00024589134 -0.00035841352 -0.00052701217 0.00014775166 -393.12896 0 808101 -393.12896 -393.12896 0.00068953746 0.00052750431 0.00015182038 0.0013892877 -393.12896 0 Loop time of 0.309719 on 1 procs for 503 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 = -393.128482708 -393.128963905 -393.128963905 Force two-norm initial, final = 0.36752 1.82182e-06 Force max component initial, final = 0.250914 1.67095e-06 Final line search alpha, max atom move = 1 1.67095e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25997 | 0.25997 | 0.25997 | 0.0 | 83.94 Neigh | 0.0061588 | 0.0061588 | 0.0061588 | 0.0 | 1.99 Comm | 0.01033 | 0.01033 | 0.01033 | 0.0 | 3.34 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.13 Other | | 0.03275 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808101 -393.15102 -393.15102 3.9482722 279.79419 -184.96692 -82.982445 -393.15102 0 808200 -393.15132 -393.15132 1.4530509 -0.39153799 0.99231414 3.7583766 -393.15132 0 808300 -393.15132 -393.15132 0.44514243 0.87101302 0.18179336 0.28262092 -393.15132 0 808400 -393.15132 -393.15132 0.72810074 0.94167131 0.77857065 0.46406027 -393.15132 0 808500 -393.15132 -393.15132 -0.061356228 -0.14901411 -0.11398772 0.078933139 -393.15132 0 808600 -393.15132 -393.15132 0.0091756578 0.013391325 -0.0064787657 0.020614414 -393.15132 0 808700 -393.15132 -393.15132 1.4070529e-05 6.5421539e-05 -7.1170978e-05 4.7961027e-05 -393.15132 0 808800 -393.15132 -393.15132 -2.3481745e-08 9.3312698e-08 -2.7923018e-07 1.1547225e-07 -393.15132 0 808900 -393.15132 -393.15132 8.4200518e-09 8.1447822e-08 4.130094e-09 -6.0317761e-08 -393.15132 0 808910 -393.15132 -393.15132 1.1274437e-09 3.7973763e-08 -2.9112321e-08 -5.4791103e-09 -393.15132 0 Loop time of 0.52179 on 1 procs for 809 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.151015509 -393.151321354 -393.151321354 Force two-norm initial, final = 0.418266 5.8789e-11 Force max component initial, final = 0.33647 4.56473e-11 Final line search alpha, max atom move = 1 4.56473e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44227 | 0.44227 | 0.44227 | 0.0 | 84.76 Neigh | 0.0054727 | 0.0054727 | 0.0054727 | 0.0 | 1.05 Comm | 0.017135 | 0.017135 | 0.017135 | 0.0 | 3.28 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.14 Other | | 0.05605 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808910 -393.16213 -393.16213 0.19554113 243.80614 -197.19612 -46.023402 -393.16213 0 809000 -393.16228 -393.16228 -0.71792033 3.179904 1.1198138 -6.4534788 -393.16228 0 809100 -393.16228 -393.16228 -0.1233524 0.14236287 0.25662249 -0.76904256 -393.16228 0 809200 -393.16228 -393.16228 0.072659292 0.32780233 -0.022700351 -0.087124104 -393.16228 0 809300 -393.16228 -393.16228 -0.00030377349 -0.0026304946 0.0015329393 0.0001862348 -393.16228 0 809352 -393.16228 -393.16228 -0.00075731863 -0.00092023712 -0.00019029459 -0.0011614242 -393.16228 0 Loop time of 0.317086 on 1 procs for 442 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.162126462 -393.162278047 -393.162278047 Force two-norm initial, final = 0.382005 3.03674e-06 Force max component initial, final = 0.293191 1.39676e-06 Final line search alpha, max atom move = 1 1.39676e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26163 | 0.26163 | 0.26163 | 0.0 | 82.51 Neigh | 0.008039 | 0.008039 | 0.008039 | 0.0 | 2.54 Comm | 0.0094666 | 0.0094666 | 0.0094666 | 0.0 | 2.99 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.11 Other | | 0.03751 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809352 -393.15848 -393.15848 5.3335132 194.43493 -200.11109 21.676696 -393.15848 0 809400 -393.15857 -393.15857 0.024200118 0.0036990442 -0.16421571 0.23311702 -393.15857 0 809500 -393.15857 -393.15857 0.44010335 -0.36802237 0.35338301 1.3349494 -393.15857 0 809600 -393.15857 -393.15857 0.14573082 0.02835859 0.15799906 0.25083482 -393.15857 0 809675 -393.15857 -393.15857 -0.024759055 -0.026502661 -0.0084215103 -0.039352994 -393.15857 0 Loop time of 0.214201 on 1 procs for 323 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 = -393.158475471 -393.158567297 -393.158567297 Force two-norm initial, final = 0.336899 6.9708e-05 Force max component initial, final = 0.240643 4.73232e-05 Final line search alpha, max atom move = 1 4.73232e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18191 | 0.18191 | 0.18191 | 0.0 | 84.93 Neigh | 0.002861 | 0.002861 | 0.002861 | 0.0 | 1.34 Comm | 0.0067899 | 0.0067899 | 0.0067899 | 0.0 | 3.17 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.13 Other | | 0.02231 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809675 -393.13592 -393.13592 21.722633 143.74487 -202.98178 124.4048 -393.13592 0 809700 -393.13628 -393.13628 -0.61652879 -4.921255 -1.7770705 4.8487391 -393.13628 0 809800 -393.1363 -393.1363 -2.8597671 -1.7737422 -4.7646601 -2.0408991 -393.1363 0 809900 -393.1363 -393.1363 -1.3585851 -1.5359672 -2.5970615 0.057273352 -393.1363 0 810000 -393.1363 -393.1363 -1.284661 -1.3754116 -2.1726308 -0.30594056 -393.1363 0 810100 -393.1363 -393.1363 0.0038391066 0.60404484 -0.54857985 -0.043947671 -393.1363 0 810200 -393.1363 -393.1363 -0.0015340886 -0.0062191043 0.0057642049 -0.0041473664 -393.1363 0 810300 -393.1363 -393.1363 0.00062727304 0.0018490816 -0.00049533296 0.00052807046 -393.1363 0 810400 -393.1363 -393.1363 1.781122e-07 1.5201076e-06 -1.0796564e-06 9.3885374e-08 -393.1363 0 810492 -393.1363 -393.1363 2.9203833e-09 2.5834437e-09 1.3909185e-09 4.7867878e-09 -393.1363 0 Loop time of 0.545984 on 1 procs for 817 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 = -393.135922406 -393.136301504 -393.136301504 Force two-norm initial, final = 0.339589 1.27741e-11 Force max component initial, final = 0.244098 5.75579e-12 Final line search alpha, max atom move = 1 5.75579e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46799 | 0.46799 | 0.46799 | 0.0 | 85.72 Neigh | 0.0080945 | 0.0080945 | 0.0080945 | 0.0 | 1.48 Comm | 0.016346 | 0.016346 | 0.016346 | 0.0 | 2.99 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.13 Other | | 0.05272 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810492 -393.09167 -393.09167 57.53318 94.209312 -188.3753 266.76552 -393.09167 0 810500 -393.09264 -393.09264 24.69327 103.3625 -68.518329 39.235635 -393.09264 0 810600 -393.09297 -393.09297 0.12870535 -0.6189584 1.105767 -0.10069258 -393.09297 0 810700 -393.09297 -393.09297 -0.24543835 0.11761662 0.40298016 -1.2569118 -393.09297 0 810800 -393.09297 -393.09297 0.038575333 -0.040607809 0.15349411 0.0028397027 -393.09297 0 810900 -393.09297 -393.09297 -0.30957324 -0.36389649 -0.37971412 -0.18510911 -393.09297 0 811000 -393.09297 -393.09297 0.013634277 -0.0015978567 0.021226269 0.021274418 -393.09297 0 811100 -393.09297 -393.09297 0.00011527309 0.00012501518 0.00019721199 2.3592095e-05 -393.09297 0 811114 -393.09297 -393.09297 -4.7542699e-07 -1.0886627e-06 -9.4663628e-06 9.1287446e-06 -393.09297 0 Loop time of 0.387827 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.091674223 -393.092973616 -393.092973616 Force two-norm initial, final = 0.424634 3.37704e-08 Force max component initial, final = 0.320814 1.13883e-08 Final line search alpha, max atom move = 1 1.13883e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31909 | 0.31909 | 0.31909 | 0.0 | 82.28 Neigh | 0.013748 | 0.013748 | 0.013748 | 0.0 | 3.54 Comm | 0.013278 | 0.013278 | 0.013278 | 0.0 | 3.42 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.04 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.14 Other | | 0.04101 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811114 -393.02771 -393.02771 126.95305 79.9186 -142.54209 443.48265 -393.02771 0 811200 -393.03069 -393.03069 -7.4642981 -4.6593623 -13.552588 -4.1809445 -393.03069 0 811300 -393.03071 -393.03071 1.7687057 0.92162004 1.8403426 2.5441545 -393.03071 0 811400 -393.03071 -393.03071 0.77099772 0.70844975 0.51252315 1.0920203 -393.03071 0 811500 -393.03071 -393.03071 0.47768857 0.94575937 0.58021951 -0.092913163 -393.03071 0 811600 -393.03071 -393.03071 0.75504844 0.65431797 0.67734229 0.93348506 -393.03071 0 811700 -393.03071 -393.03071 0.25099088 0.56034231 0.031011054 0.16161927 -393.03071 0 811800 -393.03071 -393.03071 0.051812581 -0.048911212 0.10186152 0.10248744 -393.03071 0 811900 -393.03071 -393.03071 -0.011817282 0.011214571 -0.036015708 -0.010650709 -393.03071 0 811976 -393.03071 -393.03071 0.0024222967 0.0028241145 0.0017401526 0.002702623 -393.03071 0 Loop time of 0.609384 on 1 procs for 862 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 = -393.027714952 -393.030710342 -393.030710342 Force two-norm initial, final = 0.594941 5.49093e-06 Force max component initial, final = 0.533384 3.39736e-06 Final line search alpha, max atom move = 1 3.39736e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4933 | 0.4933 | 0.4933 | 0.0 | 80.95 Neigh | 0.031387 | 0.031387 | 0.031387 | 0.0 | 5.15 Comm | 0.020973 | 0.020973 | 0.020973 | 0.0 | 3.44 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.12 Other | | 0.06283 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811976 -392.95061 -392.95061 191.87432 73.42696 -94.44667 596.64266 -392.95061 0 812000 -392.95504 -392.95504 17.073816 16.735219 19.813438 14.672791 -392.95504 0 812100 -392.95546 -392.95546 -8.6850407 -2.5824909 -21.741703 -1.7309282 -392.95546 0 812200 -392.95546 -392.95546 0.45694681 -0.53548448 0.46983652 1.4364884 -392.95546 0 812300 -392.95546 -392.95546 0.060137283 0.07145684 0.060611921 0.048343089 -392.95546 0 812400 -392.95546 -392.95546 1.680581e-05 1.6887792e-05 2.0916822e-05 1.2612816e-05 -392.95546 0 812500 -392.95546 -392.95546 -5.5997834e-07 -7.3750854e-07 -3.8788328e-07 -5.545432e-07 -392.95546 0 812560 -392.95546 -392.95546 1.312736e-09 1.4394623e-09 -1.9245348e-09 4.4232805e-09 -392.95546 0 Loop time of 0.576912 on 1 procs for 584 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.950607417 -392.955464832 -392.955464832 Force two-norm initial, final = 0.765708 6.9471e-12 Force max component initial, final = 0.717731 5.31976e-12 Final line search alpha, max atom move = 1 5.31976e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45557 | 0.45557 | 0.45557 | 0.0 | 78.97 Neigh | 0.03888 | 0.03888 | 0.03888 | 0.0 | 6.74 Comm | 0.017704 | 0.017704 | 0.017704 | 0.0 | 3.07 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.11 Other | | 0.06399 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812560 -392.86794 -392.86794 232.94514 56.388119 -53.225778 695.67309 -392.86794 0 812600 -392.87384 -392.87384 12.167043 -28.139248 30.61034 34.030036 -392.87384 0 812700 -392.87411 -392.87411 -1.0740086 -2.5170936 -3.4363556 2.7314233 -392.87411 0 812800 -392.87412 -392.87412 0.9101988 1.6595295 1.0583777 0.012689253 -392.87412 0 812900 -392.87412 -392.87412 -1.3385681 -2.3492025 -0.45590958 -1.2105924 -392.87412 0 813000 -392.87412 -392.87412 -0.00075968454 0.0013017916 -0.00079299686 -0.0027878484 -392.87412 0 813100 -392.87412 -392.87412 -4.5626115e-05 -3.0960497e-05 -6.2001805e-05 -4.3916045e-05 -392.87412 0 813200 -392.87412 -392.87412 2.9817758e-08 -1.478789e-07 9.050619e-08 1.4682598e-07 -392.87412 0 813264 -392.87412 -392.87412 3.689754e-08 6.3877926e-08 -3.688108e-09 5.0502803e-08 -392.87412 0 Loop time of 0.629367 on 1 procs for 704 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.867935015 -392.874118234 -392.874118234 Force two-norm initial, final = 0.879791 1.0052e-10 Force max component initial, final = 0.837105 7.69017e-11 Final line search alpha, max atom move = 1 7.69017e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51621 | 0.51621 | 0.51621 | 0.0 | 82.02 Neigh | 0.030474 | 0.030474 | 0.030474 | 0.0 | 4.84 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 3.16 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.13 Other | | 0.06186 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813264 -392.78577 -392.78577 246.0426 23.102302 -22.90944 737.93494 -392.78577 0 813300 -392.79211 -392.79211 -46.432606 -70.761549 -23.13082 -45.405448 -392.79211 0 813400 -392.79244 -392.79244 0.55311495 5.165083 -4.5226806 1.0169424 -392.79244 0 813500 -392.79245 -392.79245 -0.5970131 -0.30685872 -0.4427243 -1.0414563 -392.79245 0 813600 -392.79245 -392.79245 0.0040203763 0.011169453 0.015720542 -0.014828867 -392.79245 0 813700 -392.79245 -392.79245 -1.4046588e-06 1.8167609e-05 -1.6246545e-05 -6.135041e-06 -392.79245 0 813800 -392.79245 -392.79245 -4.9842332e-07 -6.9230897e-07 -8.3756325e-07 3.4602258e-08 -392.79245 0 813877 -392.79245 -392.79245 4.0204064e-09 5.3400907e-09 3.5168488e-09 3.2042797e-09 -392.79245 0 Loop time of 0.52994 on 1 procs for 613 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 = -392.785768105 -392.792449404 -392.792449404 Force two-norm initial, final = 0.927259 8.71841e-12 Force max component initial, final = 0.88828 6.43164e-12 Final line search alpha, max atom move = 1 6.43164e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41413 | 0.41413 | 0.41413 | 0.0 | 78.15 Neigh | 0.032403 | 0.032403 | 0.032403 | 0.0 | 6.11 Comm | 0.028461 | 0.028461 | 0.028461 | 0.0 | 5.37 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.13 Other | | 0.05413 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813877 -392.70787 -392.70787 234.24361 -22.686213 -4.3011439 729.71818 -392.70787 0 813900 -392.7137 -392.7137 -65.689556 -154.57371 -32.83814 -9.6568174 -392.7137 0 814000 -392.71417 -392.71417 -31.516772 -28.835685 -40.837895 -24.876734 -392.71417 0 814100 -392.71423 -392.71423 0.49281377 0.79604778 -0.36036772 1.0427612 -392.71423 0 814200 -392.71423 -392.71423 0.28338784 0.18309511 0.61593792 0.051130492 -392.71423 0 814300 -392.71423 -392.71423 0.0023289386 -0.0007034335 -0.0061946824 0.013884932 -392.71423 0 814400 -392.71423 -392.71423 0.00078532546 -0.00059539057 0.00081512727 0.0021362397 -392.71423 0 814500 -392.71423 -392.71423 9.7920848e-06 9.4527209e-06 6.7010846e-06 1.3222449e-05 -392.71423 0 814600 -392.71423 -392.71423 -6.6406733e-08 -2.2616486e-08 1.5360727e-07 -3.3021098e-07 -392.71423 0 814683 -392.71423 -392.71423 2.8722128e-09 3.1187904e-09 2.5565749e-09 2.9412732e-09 -392.71423 0 Loop time of 0.62178 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.707865939 -392.714234395 -392.714234395 Force two-norm initial, final = 0.915373 1.02661e-11 Force max component initial, final = 0.878739 3.75791e-12 Final line search alpha, max atom move = 1 3.75791e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4868 | 0.4868 | 0.4868 | 0.0 | 78.29 Neigh | 0.0444 | 0.0444 | 0.0444 | 0.0 | 7.14 Comm | 0.022504 | 0.022504 | 0.022504 | 0.0 | 3.62 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.13 Other | | 0.06709 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13204 ave 13204 max 13204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13204 Ave neighs/atom = 113.828 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814683 -392.63614 -392.63614 218.30194 -50.350681 14.624586 690.63192 -392.63614 0 814700 -392.64098 -392.64098 109.15421 88.000887 -3.5308943 242.99264 -392.64098 0 814800 -392.64177 -392.64177 -11.501117 -20.191569 -19.299164 4.9873812 -392.64177 0 814900 -392.64178 -392.64178 -1.2695199 -1.4346453 -0.033427086 -2.3404875 -392.64178 0 815000 -392.64178 -392.64178 -1.1315367 -0.91550841 -0.27948251 -2.1996191 -392.64178 0 815100 -392.64178 -392.64178 0.020540133 0.027397725 -0.027900424 0.062123097 -392.64178 0 815200 -392.64178 -392.64178 0.0039002956 0.0026613219 0.0046300653 0.0044094995 -392.64178 0 815300 -392.64178 -392.64178 6.0026586e-06 6.93862e-05 -7.1309977e-05 1.9931752e-05 -392.64178 0 815400 -392.64178 -392.64178 -7.3285725e-08 4.7383834e-07 -4.9713419e-07 -1.9656132e-07 -392.64178 0 815500 -392.64178 -392.64178 -2.7510892e-09 3.8160904e-09 -1.3594196e-08 1.5248375e-09 -392.64178 0 815529 -392.64178 -392.64178 -2.2310926e-09 -8.0855853e-09 -2.6733139e-10 1.6596388e-09 -392.64178 0 Loop time of 0.619499 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.636138519 -392.641776989 -392.641776989 Force two-norm initial, final = 0.867469 1.00859e-11 Force max component initial, final = 0.832003 9.7464e-12 Final line search alpha, max atom move = 1 9.7464e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4967 | 0.4967 | 0.4967 | 0.0 | 80.18 Neigh | 0.032551 | 0.032551 | 0.032551 | 0.0 | 5.25 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 3.53 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.14 Other | | 0.06738 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815529 -392.64184 -392.64184 -0.0033374048 -0.0012479466 0.36621817 -0.37498244 -392.64184 0 815566 -392.64184 -392.64184 -0.0040931945 -0.0034401354 -0.0047868259 -0.0040526221 -392.64184 0 Loop time of 0.0294869 on 1 procs for 37 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.641836207 -392.641836209 -392.641836209 Force two-norm initial, final = 0.000644381 1.05791e-05 Force max component initial, final = 0.000451919 5.76895e-06 Final line search alpha, max atom move = 1 5.76895e-06 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024924 | 0.024924 | 0.024924 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.16 Other | | 0.003562 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815566 -392.57243 -392.57243 204.3548 -52.941587 34.797098 631.2089 -392.57243 0 815600 -392.57675 -392.57675 4.4184635 24.847258 1.1605657 -12.752434 -392.57675 0 815700 -392.5771 -392.5771 0.67664466 0.64063312 0.5891815 0.80011937 -392.5771 0 815800 -392.5771 -392.5771 0.43721255 1.0691971 -0.30079675 0.54323729 -392.5771 0 815900 -392.5771 -392.5771 0.02401158 -0.07280348 0.17449356 -0.029655342 -392.5771 0 816000 -392.5771 -392.5771 0.00014259164 -0.0014331554 0.00085026734 0.001010663 -392.5771 0 816100 -392.5771 -392.5771 3.5651767e-06 4.597487e-06 6.2191742e-06 -1.2113113e-07 -392.5771 0 816194 -392.5771 -392.5771 7.4817915e-08 4.9968522e-07 -4.1473977e-07 1.395083e-07 -392.5771 0 Loop time of 0.468285 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.57243202 -392.577104414 -392.577104414 Force two-norm initial, final = 0.79399 8.03542e-10 Force max component initial, final = 0.760716 6.02537e-10 Final line search alpha, max atom move = 1 6.02537e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37641 | 0.37641 | 0.37641 | 0.0 | 80.38 Neigh | 0.023428 | 0.023428 | 0.023428 | 0.0 | 5.00 Comm | 0.016348 | 0.016348 | 0.016348 | 0.0 | 3.49 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.14 Other | | 0.0513 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13143 ave 13143 max 13143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13143 Ave neighs/atom = 113.302 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816194 -392.51718 -392.51718 165.35447 -79.333095 46.34535 529.05117 -392.51718 0 816200 -392.51951 -392.51951 -5.9821489 54.924714 -56.774767 -16.096393 -392.51951 0 816300 -392.5205 -392.5205 21.234066 47.012737 4.4658877 12.223574 -392.5205 0 816400 -392.52051 -392.52051 -0.006971795 -0.62734687 -1.3279505 1.934382 -392.52051 0 816500 -392.52051 -392.52051 -0.04999693 -0.17528033 0.76484565 -0.73955611 -392.52051 0 816600 -392.52051 -392.52051 0.056875598 0.042051897 0.052286095 0.076288802 -392.52051 0 816700 -392.52051 -392.52051 0.026016833 0.017314967 0.024530094 0.036205438 -392.52051 0 816800 -392.52051 -392.52051 4.9056331e-05 -2.8977234e-06 0.00013130955 1.8757167e-05 -392.52051 0 816900 -392.52051 -392.52051 -3.2329897e-05 -3.253911e-05 -3.2847841e-05 -3.1602741e-05 -392.52051 0 817000 -392.52051 -392.52051 9.9546688e-09 6.0917657e-09 1.651789e-08 7.2543509e-09 -392.52051 0 817016 -392.52051 -392.52051 -2.4972953e-08 -4.077089e-08 -3.0747597e-08 -3.4003733e-09 -392.52051 0 Loop time of 0.585789 on 1 procs for 822 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 = -392.517178375 -392.520511905 -392.520511905 Force two-norm initial, final = 0.672507 6.24453e-11 Force max component initial, final = 0.637839 4.91782e-11 Final line search alpha, max atom move = 1 4.91782e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47279 | 0.47279 | 0.47279 | 0.0 | 80.71 Neigh | 0.028028 | 0.028028 | 0.028028 | 0.0 | 4.78 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 3.49 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.14 Other | | 0.06353 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13131 ave 13131 max 13131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13131 Ave neighs/atom = 113.198 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817016 -392.46943 -392.46943 137.24552 -70.456103 48.850234 433.34244 -392.46943 0 817100 -392.47172 -392.47172 3.7950504 4.8314037 2.114355 4.4393924 -392.47172 0 817200 -392.47175 -392.47175 -1.1679654 2.1632394 -2.545055 -3.1220805 -392.47175 0 817300 -392.47175 -392.47175 0.071511404 -0.25416736 0.68330587 -0.2146043 -392.47175 0 817400 -392.47175 -392.47175 0.03897465 -0.35168108 0.082393658 0.38621138 -392.47175 0 817500 -392.47175 -392.47175 0.0021504854 0.0065659487 0.0067064677 -0.0068209601 -392.47175 0 817600 -392.47175 -392.47175 -0.005129657 -0.0071991072 -0.0064956567 -0.0016942071 -392.47175 0 817662 -392.47175 -392.47175 0.021352993 0.028892861 0.0068704201 0.028295699 -392.47175 0 Loop time of 0.432047 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.469426191 -392.471745715 -392.471745715 Force two-norm initial, final = 0.554078 5.00163e-05 Force max component initial, final = 0.522611 3.48587e-05 Final line search alpha, max atom move = 1 3.48587e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35221 | 0.35221 | 0.35221 | 0.0 | 81.52 Neigh | 0.018544 | 0.018544 | 0.018544 | 0.0 | 4.29 Comm | 0.014847 | 0.014847 | 0.014847 | 0.0 | 3.44 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.14 Other | | 0.04574 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13125 ave 13125 max 13125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13125 Ave neighs/atom = 113.147 Neighbor list builds = 55 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817662 -392.43041 -392.43041 125.91362 -22.907981 43.74399 356.90485 -392.43041 0 817700 -392.43195 -392.43195 -6.4349658 15.672046 -7.2079516 -27.768992 -392.43195 0 817800 -392.43203 -392.43203 -0.093639645 0.11389268 -0.15882077 -0.23599084 -392.43203 0 817900 -392.43203 -392.43203 0.23711238 0.081317494 0.28952814 0.34049149 -392.43203 0 818000 -392.43203 -392.43203 0.16410753 0.04136582 0.23222021 0.21873654 -392.43203 0 818100 -392.43203 -392.43203 0.003275233 -0.020350764 -0.013912212 0.044088675 -392.43203 0 818200 -392.43203 -392.43203 -0.025939424 0.040038346 -0.047523569 -0.070333051 -392.43203 0 818300 -392.43203 -392.43203 -0.026220823 -0.020631764 -0.021540862 -0.036489843 -392.43203 0 818400 -392.43203 -392.43203 -1.5523897e-05 -0.00020930204 -0.00015665217 0.00031938252 -392.43203 0 818500 -392.43203 -392.43203 4.5972426e-07 8.0416866e-07 6.6844167e-08 5.0815996e-07 -392.43203 0 818550 -392.43203 -392.43203 5.2888655e-09 5.9503769e-09 5.6477442e-09 4.2684753e-09 -392.43203 0 Loop time of 0.639142 on 1 procs for 888 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.430411003 -392.432027006 -392.432027006 Force two-norm initial, final = 0.452591 1.31616e-11 Force max component initial, final = 0.430541 7.18026e-12 Final line search alpha, max atom move = 1 7.18026e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52241 | 0.52241 | 0.52241 | 0.0 | 81.74 Neigh | 0.023532 | 0.023532 | 0.023532 | 0.0 | 3.68 Comm | 0.021753 | 0.021753 | 0.021753 | 0.0 | 3.40 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.14 Other | | 0.0704 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13104 ave 13104 max 13104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13104 Ave neighs/atom = 112.966 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818550 -392.40146 -392.40146 107.26326 12.212053 32.747175 276.83055 -392.40146 0 818600 -392.40241 -392.40241 9.1349691 15.469153 0.59072255 11.345032 -392.40241 0 818700 -392.40246 -392.40246 0.022459045 -2.9901191 0.035438143 3.0220581 -392.40246 0 818800 -392.40246 -392.40246 -0.15085428 -0.39300037 -0.095668704 0.03610623 -392.40246 0 818900 -392.40246 -392.40246 -0.22062511 -0.45149028 -0.31194701 0.10156197 -392.40246 0 818979 -392.40246 -392.40246 -0.013729012 -0.04581869 -0.031009504 0.035641159 -392.40246 0 Loop time of 0.307957 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.401462651 -392.40245708 -392.40245708 Force two-norm initial, final = 0.350573 8.62918e-05 Force max component initial, final = 0.334028 5.52976e-05 Final line search alpha, max atom move = 1 5.52976e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2369 | 0.2369 | 0.2369 | 0.0 | 76.92 Neigh | 0.028353 | 0.028353 | 0.028353 | 0.0 | 9.21 Comm | 0.011239 | 0.011239 | 0.011239 | 0.0 | 3.65 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.12 Other | | 0.031 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818979 -392.38268 -392.38268 75.529923 20.15711 17.777504 188.65516 -392.38268 0 819000 -392.3831 -392.3831 5.7895641 10.233806 1.6257556 5.5091309 -392.3831 0 819100 -392.38315 -392.38315 -0.044547605 0.52259636 -0.39827664 -0.25796253 -392.38315 0 819200 -392.38315 -392.38315 -0.20835613 0.48735013 -0.5737115 -0.53870703 -392.38315 0 819300 -392.38315 -392.38315 -0.23835055 -0.023017273 -0.50076258 -0.19127179 -392.38315 0 819400 -392.38315 -392.38315 -0.054375205 -0.056991048 -0.070872215 -0.035262353 -392.38315 0 819406 -392.38315 -392.38315 -0.0012776057 -0.0025368422 -0.0026253157 0.0013293409 -392.38315 0 Loop time of 0.322522 on 1 procs for 427 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 = -392.382677093 -392.383149138 -392.383149138 Force two-norm initial, final = 0.239368 1.017e-05 Force max component initial, final = 0.227682 3.16886e-06 Final line search alpha, max atom move = 1 3.16886e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2635 | 0.2635 | 0.2635 | 0.0 | 81.70 Neigh | 0.011271 | 0.011271 | 0.011271 | 0.0 | 3.49 Comm | 0.011037 | 0.011037 | 0.011037 | 0.0 | 3.42 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.13 Other | | 0.03621 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819406 -392.37329 -392.37329 35.65572 6.2794462 4.8164055 95.871308 -392.37329 0 819500 -392.37341 -392.37341 0.097167525 0.80124146 -0.55216335 0.042424464 -392.37341 0 819600 -392.37341 -392.37341 0.026102342 0.12406111 0.065174459 -0.11092854 -392.37341 0 819700 -392.37341 -392.37341 0.013831164 0.067261893 0.0175448 -0.0433132 -392.37341 0 819800 -392.37341 -392.37341 0.03952781 0.034087309 0.0035813635 0.080914756 -392.37341 0 819851 -392.37341 -392.37341 -0.00053380072 0.00026792753 0.0024484723 -0.004317802 -392.37341 0 Loop time of 0.348631 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.373286148 -392.373414454 -392.373414454 Force two-norm initial, final = 0.121065 6.34103e-06 Force max component initial, final = 0.115721 5.2118e-06 Final line search alpha, max atom move = 1 5.2118e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28968 | 0.28968 | 0.28968 | 0.0 | 83.09 Neigh | 0.006007 | 0.006007 | 0.006007 | 0.0 | 1.72 Comm | 0.011717 | 0.011717 | 0.011717 | 0.0 | 3.36 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.13 Other | | 0.04066 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819851 -392.37249 -392.37249 2.766854 1.9780124 -2.3720438 8.6945934 -392.37249 0 819900 -392.37249 -392.37249 -0.92889225 -0.19214816 -0.98359367 -1.6109349 -392.37249 0 820000 -392.37249 -392.37249 -0.22486963 -0.0049164603 0.4118102 -1.0815026 -392.37249 0 820100 -392.37249 -392.37249 -0.12914417 -0.29846564 0.24999052 -0.3389574 -392.37249 0 820200 -392.37249 -392.37249 -0.067043541 -0.073998447 -0.097870825 -0.02926135 -392.37249 0 820300 -392.37249 -392.37249 -0.00042448737 -0.00050360392 -0.00027204298 -0.0004978152 -392.37249 0 820316 -392.37249 -392.37249 -9.3209468e-05 0.0015197582 -0.0022301334 0.00043074683 -392.37249 0 Loop time of 0.313776 on 1 procs for 465 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 = -392.372486886 -392.372493522 -392.372493522 Force two-norm initial, final = 0.0137392 3.68994e-06 Force max component initial, final = 0.0104956 2.6921e-06 Final line search alpha, max atom move = 1 2.6921e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26614 | 0.26614 | 0.26614 | 0.0 | 84.82 Neigh | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 0.56 Comm | 0.010341 | 0.010341 | 0.010341 | 0.0 | 3.30 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.15 Other | | 0.03498 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820316 -392.38026 -392.38026 -27.300217 3.1505904 -8.2463667 -76.804874 -392.38026 0 820400 -392.38034 -392.38034 -1.2100434 -0.70271317 -0.34595222 -2.5814648 -392.38034 0 820500 -392.38034 -392.38034 0.53366464 0.43284134 0.21816786 0.94998473 -392.38034 0 820600 -392.38034 -392.38034 -0.093428472 0.28648511 0.043797825 -0.61056835 -392.38034 0 820700 -392.38034 -392.38034 -0.017043374 0.037952317 0.029043595 -0.11812603 -392.38034 0 820800 -392.38034 -392.38034 -0.0059121181 -0.030010296 -0.039459542 0.051733484 -392.38034 0 820900 -392.38034 -392.38034 0.013942767 0.020691721 0.010037146 0.011099433 -392.38034 0 821000 -392.38034 -392.38034 -0.0015358136 -0.00048530731 0.00032580283 -0.0044479363 -392.38034 0 821100 -392.38034 -392.38034 1.2747653e-06 9.7130626e-07 1.5847714e-06 1.2682181e-06 -392.38034 0 821150 -392.38034 -392.38034 -7.6881238e-09 -1.1479815e-07 -3.8010451e-08 1.2974423e-07 -392.38034 0 Loop time of 0.595148 on 1 procs for 834 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 = -392.380255154 -392.380340352 -392.380340352 Force two-norm initial, final = 0.0972103 2.14554e-10 Force max component initial, final = 0.0927144 1.5662e-10 Final line search alpha, max atom move = 1 1.5662e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49929 | 0.49929 | 0.49929 | 0.0 | 83.89 Neigh | 0.007622 | 0.007622 | 0.007622 | 0.0 | 1.28 Comm | 0.019799 | 0.019799 | 0.019799 | 0.0 | 3.33 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.14 Other | | 0.06747 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821150 -392.39731 -392.39731 -67.250051 -12.72012 -18.944195 -170.08584 -392.39731 0 821200 -392.39768 -392.39768 -18.174879 -4.7245939 -27.022592 -22.777452 -392.39768 0 821300 -392.39769 -392.39769 0.21505897 -1.2142343 -1.3286201 3.1880313 -392.39769 0 821400 -392.3977 -392.3977 -0.33441544 -0.18815276 0.20484956 -1.0199431 -392.3977 0 821500 -392.3977 -392.3977 -0.1345888 0.15371283 -0.70128855 0.14380933 -392.3977 0 821600 -392.3977 -392.3977 0.002150017 0.041106873 -0.043543151 0.008886329 -392.3977 0 821700 -392.3977 -392.3977 -0.00017103497 0.0011490118 0.0033777597 -0.0050398764 -392.3977 0 821800 -392.3977 -392.3977 -1.3573394e-06 6.9507239e-06 -8.2045774e-06 -2.8181646e-06 -392.3977 0 821870 -392.3977 -392.3977 2.1015369e-07 -3.8401814e-07 3.0319682e-06 -2.017489e-06 -392.3977 0 Loop time of 0.561538 on 1 procs for 720 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 = -392.397307198 -392.39769587 -392.39769587 Force two-norm initial, final = 0.215014 7.10866e-09 Force max component initial, final = 0.205306 3.65934e-09 Final line search alpha, max atom move = 1 3.65934e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45384 | 0.45384 | 0.45384 | 0.0 | 80.82 Neigh | 0.026127 | 0.026127 | 0.026127 | 0.0 | 4.65 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 3.47 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.14 Other | | 0.06115 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13119 ave 13119 max 13119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13119 Ave neighs/atom = 113.095 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821870 -392.42457 -392.42457 -102.33612 -13.000137 -33.171978 -260.83624 -392.42457 0 821900 -392.42539 -392.42539 -4.2399745 -6.3621859 3.2397227 -9.5974601 -392.42539 0 822000 -392.42546 -392.42546 -3.0292099 -8.3042335 -5.8549041 5.0715079 -392.42546 0 822100 -392.42546 -392.42546 -0.55822887 -0.47857192 -1.6327125 0.43659781 -392.42546 0 822200 -392.42546 -392.42546 -0.58753291 0.64038073 -0.69380582 -1.7091736 -392.42546 0 822300 -392.42546 -392.42546 0.00104828 -0.10121432 0.0706965 0.033662664 -392.42546 0 822400 -392.42546 -392.42546 0.073164528 0.018622765 0.12621971 0.074651107 -392.42546 0 822500 -392.42546 -392.42546 0.0010111084 0.0011708421 -0.0013080749 0.0031705581 -392.42546 0 822600 -392.42546 -392.42546 -2.8296226e-05 1.3311982e-05 -7.186199e-05 -2.633867e-05 -392.42546 0 822700 -392.42546 -392.42546 7.28118e-09 4.398314e-09 5.2023724e-09 1.2242854e-08 -392.42546 0 822728 -392.42546 -392.42546 -1.6341537e-08 -2.7347502e-09 -2.8904175e-08 -1.7385686e-08 -392.42546 0 Loop time of 0.646425 on 1 procs for 858 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.424568453 -392.425463172 -392.425463172 Force two-norm initial, final = 0.329527 4.15191e-11 Force max component initial, final = 0.314805 3.48784e-11 Final line search alpha, max atom move = 1 3.48784e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51779 | 0.51779 | 0.51779 | 0.0 | 80.10 Neigh | 0.036206 | 0.036206 | 0.036206 | 0.0 | 5.60 Comm | 0.022504 | 0.022504 | 0.022504 | 0.0 | 3.48 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.12 Other | | 0.06896 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822728 -392.46236 -392.46236 -124.93119 12.670521 -44.980238 -342.48386 -392.46236 0 822800 -392.46385 -392.46385 -2.3050939 0.34471387 -4.5936262 -2.6663693 -392.46385 0 822900 -392.46387 -392.46387 -0.60457813 0.12471472 0.55589817 -2.4943473 -392.46387 0 823000 -392.46387 -392.46387 -0.10411844 -0.46458994 0.162204 -0.0099693711 -392.46387 0 823100 -392.46387 -392.46387 0.00023347257 0.033235733 -0.017048446 -0.015486869 -392.46387 0 823200 -392.46387 -392.46387 -0.0049006355 -0.0098331618 0.00082775936 -0.0056965041 -392.46387 0 823248 -392.46387 -392.46387 -0.002035995 0.0069632892 -0.0068062629 -0.0062650113 -392.46387 0 Loop time of 0.393323 on 1 procs for 520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.46235599 -392.463869798 -392.463869798 Force two-norm initial, final = 0.432415 1.59189e-05 Force max component initial, final = 0.413261 8.39974e-06 Final line search alpha, max atom move = 1 8.39974e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31519 | 0.31519 | 0.31519 | 0.0 | 80.13 Neigh | 0.021404 | 0.021404 | 0.021404 | 0.0 | 5.44 Comm | 0.013592 | 0.013592 | 0.013592 | 0.0 | 3.46 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.13 Other | | 0.04256 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13139 Ave neighs/atom = 113.267 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823248 -392.50992 -392.50992 -135.97914 57.51543 -51.970744 -413.4821 -392.50992 0 823300 -392.51201 -392.51201 12.943829 -21.253159 60.506431 -0.42178434 -392.51201 0 823400 -392.51209 -392.51209 0.15018352 0.094243303 -0.10073761 0.45704486 -392.51209 0 823500 -392.51209 -392.51209 0.19280355 -0.25005438 0.46899464 0.35947039 -392.51209 0 823600 -392.51209 -392.51209 -0.073434271 0.17958176 -0.20195358 -0.19793099 -392.51209 0 823700 -392.51209 -392.51209 0.00083578382 0.0029109307 0.005352744 -0.0057563232 -392.51209 0 823800 -392.51209 -392.51209 0.00016531972 0.00057057514 -0.0002092816 0.00013466564 -392.51209 0 823867 -392.51209 -392.51209 -6.9937913e-06 -7.6858827e-06 -8.0338919e-06 -5.2615994e-06 -392.51209 0 Loop time of 0.508091 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 = -392.509919448 -392.512089683 -392.512089683 Force two-norm initial, final = 0.52572 1.64664e-08 Force max component initial, final = 0.498808 9.69002e-09 Final line search alpha, max atom move = 1 9.69002e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40676 | 0.40676 | 0.40676 | 0.0 | 80.06 Neigh | 0.026663 | 0.026663 | 0.026663 | 0.0 | 5.25 Comm | 0.017885 | 0.017885 | 0.017885 | 0.0 | 3.52 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.14 Other | | 0.05598 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823867 -392.56577 -392.56577 -150.04289 84.881818 -52.556938 -482.45355 -392.56577 0 823900 -392.56848 -392.56848 -33.100307 -34.808224 -10.141935 -54.350763 -392.56848 0 824000 -392.5687 -392.5687 -2.4150631 -4.0545816 -2.8618334 -0.32877415 -392.5687 0 824100 -392.5687 -392.5687 0.87052303 0.78229929 1.2627464 0.5665234 -392.5687 0 824200 -392.5687 -392.5687 -0.38487671 -0.30949519 -1.3309179 0.48578296 -392.5687 0 824300 -392.5687 -392.5687 -0.0055659497 -0.012796357 0.076317415 -0.080218907 -392.5687 0 824400 -392.5687 -392.5687 0.041687165 0.090552567 0.0096131856 0.024895744 -392.5687 0 824494 -392.5687 -392.5687 0.0023842592 -0.0071562493 0.0090982293 0.0052107974 -392.5687 0 Loop time of 0.519037 on 1 procs for 627 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 = -392.565774345 -392.568700475 -392.568700475 Force two-norm initial, final = 0.615238 1.55102e-05 Force max component initial, final = 0.581857 1.09708e-05 Final line search alpha, max atom move = 1 1.09708e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4022 | 0.4022 | 0.4022 | 0.0 | 77.49 Neigh | 0.042648 | 0.042648 | 0.042648 | 0.0 | 8.22 Comm | 0.018693 | 0.018693 | 0.018693 | 0.0 | 3.60 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.13 Other | | 0.05473 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824494 -392.62943 -392.62943 -186.69506 54.000396 -45.428772 -568.65681 -392.62943 0 824500 -392.63225 -392.63225 163.61339 45.395919 313.5799 131.86435 -392.63225 0 824600 -392.63337 -392.63337 5.5293493 2.6046364 4.1161459 9.8672655 -392.63337 0 824700 -392.63343 -392.63343 -0.17183978 0.32797986 -0.41241801 -0.43108119 -392.63343 0 824800 -392.63343 -392.63343 -0.10149277 0.13711895 -0.87737036 0.43577309 -392.63343 0 824900 -392.63343 -392.63343 0.0012043981 0.0096697673 -0.0069825363 0.00092596339 -392.63343 0 825000 -392.63343 -392.63343 -0.00045716535 -0.00064036464 -0.00027505249 -0.00045607893 -392.63343 0 825100 -392.63343 -392.63343 1.2402213e-07 -6.1633659e-07 1.0887726e-06 -1.0036961e-07 -392.63343 0 825187 -392.63343 -392.63343 1.0524896e-09 4.1833572e-09 -3.6028544e-08 3.5002655e-08 -392.63343 0 Loop time of 0.505823 on 1 procs for 693 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.629427239 -392.633426119 -392.633426119 Force two-norm initial, final = 0.715425 8.08321e-11 Force max component initial, final = 0.685624 4.34279e-11 Final line search alpha, max atom move = 1 4.34279e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39226 | 0.39226 | 0.39226 | 0.0 | 77.55 Neigh | 0.043874 | 0.043874 | 0.043874 | 0.0 | 8.67 Comm | 0.018115 | 0.018115 | 0.018115 | 0.0 | 3.58 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.13 Other | | 0.05081 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825187 -392.70124 -392.70124 -213.30776 39.585264 -29.995666 -649.51287 -392.70124 0 825200 -392.70551 -392.70551 -37.601127 6.131056 -73.925874 -45.008563 -392.70551 0 825300 -392.7063 -392.7063 -10.687632 -8.4816086 -22.796924 -0.78436473 -392.7063 0 825400 -392.70631 -392.70631 2.2858081 3.2515304 1.06481 2.541084 -392.70631 0 825500 -392.70631 -392.70631 -0.19776169 -0.23423513 -0.39090289 0.031852945 -392.70631 0 825600 -392.70631 -392.70631 0.0018429913 0.00055233471 -0.001722766 0.0066994051 -392.70631 0 825636 -392.70631 -392.70631 0.0089953564 0.0051451523 0.012941063 0.0088998539 -392.70631 0 Loop time of 0.28695 on 1 procs for 449 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 = -392.701235147 -392.706305782 -392.706305782 Force two-norm initial, final = 0.811985 2.03594e-05 Force max component initial, final = 0.782844 1.55925e-05 Final line search alpha, max atom move = 1 1.55925e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2245 | 0.2245 | 0.2245 | 0.0 | 78.24 Neigh | 0.025094 | 0.025094 | 0.025094 | 0.0 | 8.75 Comm | 0.010036 | 0.010036 | 0.010036 | 0.0 | 3.50 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.12 Other | | 0.02689 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825636 -392.78021 -392.78021 -233.96399 20.381166 -10.820574 -711.45257 -392.78021 0 825700 -392.78599 -392.78599 9.8686661 -0.018158905 -11.552861 41.177018 -392.78599 0 825800 -392.78621 -392.78621 -5.059479 -6.9119999 0.2788272 -8.5452641 -392.78621 0 825900 -392.78622 -392.78622 0.24188509 0.11436109 0.078245393 0.53304879 -392.78622 0 826000 -392.78622 -392.78622 -0.054873217 -0.070293983 -0.028379064 -0.065946604 -392.78622 0 826100 -392.78622 -392.78622 0.00016829333 0.0001190763 -4.2178909e-05 0.00042798258 -392.78622 0 826200 -392.78622 -392.78622 5.5020653e-05 9.1241545e-05 -1.4853022e-05 8.8673436e-05 -392.78622 0 826300 -392.78622 -392.78622 -1.0162472e-08 -7.8951966e-09 -2.3808184e-08 1.2159643e-09 -392.78622 0 826372 -392.78622 -392.78622 -6.7586098e-09 -6.7672423e-09 -9.3714581e-09 -4.1371291e-09 -392.78622 0 Loop time of 0.461613 on 1 procs for 736 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 = -392.780205434 -392.786216901 -392.786216901 Force two-norm initial, final = 0.886262 1.73988e-11 Force max component initial, final = 0.857177 1.12866e-11 Final line search alpha, max atom move = 1 1.12866e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36294 | 0.36294 | 0.36294 | 0.0 | 78.62 Neigh | 0.038432 | 0.038432 | 0.038432 | 0.0 | 8.33 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 3.49 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.13 Other | | 0.0434 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826372 -392.86484 -392.86484 -253.00302 -22.329734 3.7718921 -740.45121 -392.86484 0 826400 -392.87106 -392.87106 -10.572292 -56.098365 120.87309 -96.491599 -392.87106 0 826500 -392.87149 -392.87149 2.6486101 -1.4218573 2.3965476 6.9711401 -392.87149 0 826600 -392.8715 -392.8715 1.5437159 0.67316186 0.071228592 3.8867574 -392.8715 0 826700 -392.8715 -392.8715 0.74506633 1.7087914 1.7443296 -1.2179221 -392.8715 0 826800 -392.8715 -392.8715 0.20376162 0.2752916 0.09159656 0.2443967 -392.8715 0 826900 -392.8715 -392.8715 0.00025841136 0.00036322615 -0.00013363589 0.00054564381 -392.8715 0 827000 -392.8715 -392.8715 6.9312537e-05 6.9838782e-05 8.0397976e-05 5.7700853e-05 -392.8715 0 827074 -392.8715 -392.8715 3.8874296e-06 2.4120852e-06 5.6850489e-06 3.5651546e-06 -392.8715 0 Loop time of 0.41666 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.86484374 -392.87149682 -392.87149682 Force two-norm initial, final = 0.922397 9.00173e-09 Force max component initial, final = 0.891757 6.84363e-09 Final line search alpha, max atom move = 1 6.84363e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33903 | 0.33903 | 0.33903 | 0.0 | 81.37 Neigh | 0.02296 | 0.02296 | 0.02296 | 0.0 | 5.51 Comm | 0.013976 | 0.013976 | 0.013976 | 0.0 | 3.35 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.13 Other | | 0.04005 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827074 -392.95232 -392.95232 -245.66526 -55.882644 28.857359 -709.9705 -392.95232 0 827100 -392.95811 -392.95811 -34.021724 -151.53851 39.160485 10.31285 -392.95811 0 827200 -392.95873 -392.95873 -0.69376333 0.8335374 3.1311819 -6.0460093 -392.95873 0 827300 -392.95874 -392.95874 -0.44024959 -0.28098475 -1.1654548 0.12569081 -392.95874 0 827400 -392.95874 -392.95874 0.0066722248 -0.55235731 0.67281452 -0.10044053 -392.95874 0 827500 -392.95874 -392.95874 -0.0020934212 -0.030286848 0.012096563 0.011910021 -392.95874 0 827585 -392.95874 -392.95874 4.8198541e-05 -0.00045005959 0.00042778243 0.00016687279 -392.95874 0 Loop time of 0.322032 on 1 procs for 511 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.952323249 -392.958739089 -392.958739089 Force two-norm initial, final = 0.888783 1.45991e-06 Force max component initial, final = 0.854684 5.41503e-07 Final line search alpha, max atom move = 1 5.41503e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2466 | 0.2466 | 0.2466 | 0.0 | 76.58 Neigh | 0.034139 | 0.034139 | 0.034139 | 0.0 | 10.60 Comm | 0.01168 | 0.01168 | 0.01168 | 0.0 | 3.63 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.11 Other | | 0.02916 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 113 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827585 -393.03648 -393.03648 -208.1506 -72.844432 67.490157 -619.09754 -393.03648 0 827600 -393.04079 -393.04079 -1.7336373 -75.149604 8.6937809 61.254911 -393.04079 0 827700 -393.04154 -393.04154 3.3561638 0.064022527 6.6636835 3.3407854 -393.04154 0 827800 -393.04155 -393.04155 0.46585957 0.0069603425 1.6791564 -0.28853808 -393.04155 0 827900 -393.04155 -393.04155 0.18125001 0.00043898555 0.22994171 0.31336934 -393.04155 0 828000 -393.04155 -393.04155 0.46805182 0.50617525 0.44951959 0.44846063 -393.04155 0 828100 -393.04155 -393.04155 0.078019201 0.088091571 0.09440621 0.051559823 -393.04155 0 828200 -393.04155 -393.04155 0.14627039 0.12820849 0.18007193 0.13053075 -393.04155 0 828300 -393.04155 -393.04155 -0.19110049 -0.084256824 -0.2548783 -0.23416633 -393.04155 0 828400 -393.04155 -393.04155 -0.020529513 -0.044605524 -0.0013400149 -0.015642999 -393.04155 0 Loop time of 0.47587 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.03647597 -393.041550438 -393.041550438 Force two-norm initial, final = 0.783701 5.72898e-05 Force max component initial, final = 0.744993 5.36544e-05 Final line search alpha, max atom move = 1 5.36544e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39117 | 0.39117 | 0.39117 | 0.0 | 82.20 Neigh | 0.021982 | 0.021982 | 0.021982 | 0.0 | 4.62 Comm | 0.015847 | 0.015847 | 0.015847 | 0.0 | 3.33 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.13 Other | | 0.04613 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828400 -393.10874 -393.10874 -148.90691 -79.626574 114.9718 -482.06595 -393.10874 0 828500 -393.11197 -393.11197 2.9684322 13.90822 0.28982156 -5.2927452 -393.11197 0 828600 -393.11198 -393.11198 -0.78872626 -1.224028 -0.22536978 -0.916781 -393.11198 0 828700 -393.11198 -393.11198 -1.0480399 -1.8179882 -0.50372833 -0.82240326 -393.11198 0 828800 -393.11198 -393.11198 -0.0059442391 0.016372123 -0.073045834 0.038840993 -393.11198 0 828900 -393.11198 -393.11198 0.070590906 0.10953162 0.044178049 0.058063053 -393.11198 0 829000 -393.11198 -393.11198 0.0019231319 0.0026713707 0.00078467086 0.0023133541 -393.11198 0 829100 -393.11198 -393.11198 0.00048689675 -0.00079414444 0.0014733272 0.00078150746 -393.11198 0 829200 -393.11198 -393.11198 -7.329459e-07 -7.2853221e-07 -7.3681415e-07 -7.3349133e-07 -393.11198 0 829300 -393.11198 -393.11198 2.1244796e-09 5.1422713e-09 -4.4841176e-09 5.7152852e-09 -393.11198 0 829333 -393.11198 -393.11198 5.7340945e-09 1.5110231e-08 2.1708261e-08 -1.9616208e-08 -393.11198 0 Loop time of 0.544618 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.108739134 -393.111981475 -393.111981475 Force two-norm initial, final = 0.628365 4.0227e-11 Force max component initial, final = 0.579918 2.61046e-11 Final line search alpha, max atom move = 1 2.61046e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45119 | 0.45119 | 0.45119 | 0.0 | 82.85 Neigh | 0.020847 | 0.020847 | 0.020847 | 0.0 | 3.83 Comm | 0.018015 | 0.018015 | 0.018015 | 0.0 | 3.31 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.13 Other | | 0.0537 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13156 Ave neighs/atom = 113.414 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829333 -393.16162 -393.16162 -84.300425 -91.826671 165.43725 -326.51185 -393.16162 0 829400 -393.16316 -393.16316 -4.2233415 -8.28652 -7.0424407 2.6589362 -393.16316 0 829500 -393.16322 -393.16322 0.90320087 1.7403551 -0.25823297 1.2274804 -393.16322 0 829600 -393.16322 -393.16322 0.1714833 0.15115779 0.16305158 0.20024054 -393.16322 0 829700 -393.16322 -393.16322 0.36390689 0.42157001 0.45825511 0.21189555 -393.16322 0 829800 -393.16322 -393.16322 0.13870552 0.20264571 -0.17429725 0.38776809 -393.16322 0 829900 -393.16322 -393.16322 0.090390849 0.13693331 0.089582544 0.044656692 -393.16322 0 830000 -393.16322 -393.16322 0.0038823635 0.011652782 0.0071391905 -0.0071448825 -393.16322 0 830100 -393.16322 -393.16322 -0.00016947557 -0.00010918556 -0.00042975663 3.0515487e-05 -393.16322 0 830164 -393.16322 -393.16322 -2.8007608e-05 -2.7175312e-05 -2.4808988e-05 -3.2038525e-05 -393.16322 0 Loop time of 0.493549 on 1 procs for 831 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 = -393.161617584 -393.163215599 -393.163215599 Force two-norm initial, final = 0.470234 6.0016e-08 Force max component initial, final = 0.392711 3.85419e-08 Final line search alpha, max atom move = 1 3.85419e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40672 | 0.40672 | 0.40672 | 0.0 | 82.41 Neigh | 0.021101 | 0.021101 | 0.021101 | 0.0 | 4.28 Comm | 0.016496 | 0.016496 | 0.016496 | 0.0 | 3.34 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.13 Other | | 0.04847 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830164 -393.19155 -393.19155 -42.373388 -133.86758 195.41093 -188.66351 -393.19155 0 830200 -393.1921 -393.1921 4.0179299 3.6627158 11.140816 -2.7497427 -393.1921 0 830300 -393.19213 -393.19213 1.2164831 1.0093222 1.3935693 1.2465577 -393.19213 0 830400 -393.19213 -393.19213 -0.36523002 -0.028581014 0.251095 -1.3182041 -393.19213 0 830500 -393.19213 -393.19213 -0.043439811 -0.020849185 -0.45488133 0.34541108 -393.19213 0 830600 -393.19213 -393.19213 -0.13948882 -0.15585388 -0.011816899 -0.25079567 -393.19213 0 830700 -393.19213 -393.19213 -0.0058218886 -0.0028753076 -0.0035236528 -0.011066705 -393.19213 0 830703 -393.19213 -393.19213 0.0090916679 -0.0018056617 -0.007849103 0.036929769 -393.19213 0 Loop time of 0.317216 on 1 procs for 539 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.19155311 -393.192127549 -393.192127549 Force two-norm initial, final = 0.370934 4.8059e-05 Force max component initial, final = 0.235004 4.44183e-05 Final line search alpha, max atom move = 1 4.44183e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25876 | 0.25876 | 0.25876 | 0.0 | 81.57 Neigh | 0.016474 | 0.016474 | 0.016474 | 0.0 | 5.19 Comm | 0.010668 | 0.010668 | 0.010668 | 0.0 | 3.36 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.04 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.14 Other | | 0.03074 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830703 -393.20006 -393.20006 -17.13145 -191.08549 199.70243 -60.01129 -393.20006 0 830800 -393.2002 -393.2002 -0.96653824 -2.230144 2.9468941 -3.6163649 -393.2002 0 830900 -393.2002 -393.2002 0.076343933 -0.34947639 -0.34724642 0.92575462 -393.2002 0 831000 -393.2002 -393.2002 -0.034388747 -0.12267397 0.24812256 -0.22861483 -393.2002 0 831100 -393.2002 -393.2002 0.061563777 0.05062059 0.085431218 0.048639525 -393.2002 0 831200 -393.2002 -393.2002 0.0035031365 -0.003712477 0.0010478073 0.013174079 -393.2002 0 831274 -393.2002 -393.2002 -0.00011305113 -0.00014629337 -0.00011050173 -8.2358304e-05 -393.2002 0 Loop time of 0.320541 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.200058946 -393.200198296 -393.200198296 Force two-norm initial, final = 0.341047 3.26938e-07 Force max component initial, final = 0.240152 1.7597e-07 Final line search alpha, max atom move = 1 1.7597e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27329 | 0.27329 | 0.27329 | 0.0 | 85.26 Neigh | 0.004226 | 0.004226 | 0.004226 | 0.0 | 1.32 Comm | 0.010304 | 0.010304 | 0.010304 | 0.0 | 3.21 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.14 Other | | 0.03219 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831274 -393.19099 -393.19099 14.610075 -228.34123 206.71316 65.458289 -393.19099 0 831300 -393.19114 -393.19114 -1.4070964 -10.144772 4.4328667 1.4906157 -393.19114 0 831400 -393.19114 -393.19114 -0.35527792 -0.3756605 -0.46932951 -0.22084374 -393.19114 0 831500 -393.19114 -393.19114 -0.012495756 -0.13146641 0.41411982 -0.32014068 -393.19114 0 831600 -393.19114 -393.19114 0.037374763 0.09141129 0.056000422 -0.035287421 -393.19114 0 831700 -393.19114 -393.19114 -0.077657463 -0.13049675 -0.040192464 -0.062283173 -393.19114 0 831800 -393.19114 -393.19114 -0.00048333848 -0.00068627408 -0.00025821122 -0.00050553014 -393.19114 0 831900 -393.19114 -393.19114 -2.085211e-07 2.7878576e-07 -7.3751426e-07 -1.6683481e-07 -393.19114 0 831987 -393.19114 -393.19114 -4.9222736e-09 -9.0171648e-08 -2.2086943e-08 9.749177e-08 -393.19114 0 Loop time of 0.418068 on 1 procs for 713 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 = -393.190994545 -393.191144936 -393.191144936 Force two-norm initial, final = 0.37946 1.64811e-10 Force max component initial, final = 0.274585 1.17231e-10 Final line search alpha, max atom move = 1 1.17231e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35727 | 0.35727 | 0.35727 | 0.0 | 85.46 Neigh | 0.0035303 | 0.0035303 | 0.0035303 | 0.0 | 0.84 Comm | 0.013355 | 0.013355 | 0.013355 | 0.0 | 3.19 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.14 Other | | 0.0432 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831987 -393.16821 -393.16821 23.076944 -276.68661 199.83788 146.07956 -393.16821 0 832000 -393.16854 -393.16854 -1.1887996 1.7754166 -1.6796258 -3.6621895 -393.16854 0 832100 -393.16859 -393.16859 0.50983203 0.4036875 0.5410374 0.5847712 -393.16859 0 832200 -393.16859 -393.16859 -0.079822331 0.066291268 -0.11640062 -0.18935764 -393.16859 0 832300 -393.16859 -393.16859 -0.029808036 -0.10104601 0.13910301 -0.1274811 -393.16859 0 832400 -393.16859 -393.16859 0.026905963 0.043020143 0.015939017 0.02175873 -393.16859 0 832462 -393.16859 -393.16859 0.00047964375 0.0056894346 -0.001895069 -0.0023554343 -393.16859 0 Loop time of 0.346365 on 1 procs for 475 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 = -393.168213597 -393.16858739 -393.16858739 Force two-norm initial, final = 0.449381 7.77591e-06 Force max component initial, final = 0.332728 6.84477e-06 Final line search alpha, max atom move = 1 6.84477e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28561 | 0.28561 | 0.28561 | 0.0 | 82.46 Neigh | 0.010696 | 0.010696 | 0.010696 | 0.0 | 3.09 Comm | 0.011533 | 0.011533 | 0.011533 | 0.0 | 3.33 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.15 Other | | 0.03792 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832462 -393.13701 -393.13701 53.954036 -224.14827 188.72781 197.28257 -393.13701 0 832500 -393.13757 -393.13757 15.215234 4.5834605 33.577111 7.485131 -393.13757 0 832600 -393.13759 -393.13759 0.15377379 0.59218552 -0.21121747 0.080353308 -393.13759 0 832700 -393.13759 -393.13759 0.12285441 0.18357375 -0.13451742 0.31950689 -393.13759 0 832800 -393.13759 -393.13759 0.039130292 0.026310209 -0.052794415 0.14387508 -393.13759 0 832828 -393.13759 -393.13759 -0.01155189 -0.020866351 -0.01208414 -0.0017051792 -393.13759 0 Loop time of 0.255382 on 1 procs for 366 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 = -393.137009018 -393.137588557 -393.137588557 Force two-norm initial, final = 0.430944 3.92272e-05 Force max component initial, final = 0.269556 2.51034e-05 Final line search alpha, max atom move = 1 2.51034e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20797 | 0.20797 | 0.20797 | 0.0 | 81.43 Neigh | 0.011133 | 0.011133 | 0.011133 | 0.0 | 4.36 Comm | 0.0087852 | 0.0087852 | 0.0087852 | 0.0 | 3.44 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.14 Other | | 0.02708 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12952 Ave neighs/atom = 111.655 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832828 -393.10396 -393.10396 80.913727 -131.11096 168.76347 205.08867 -393.10396 0 832900 -393.10458 -393.10458 -5.4373847 -12.64731 8.2245128 -11.889357 -393.10458 0 833000 -393.10459 -393.10459 -0.83103242 -0.39523769 -1.2010178 -0.89684174 -393.10459 0 833100 -393.10459 -393.10459 -0.043294059 -0.025457752 -0.089661183 -0.014763242 -393.10459 0 833200 -393.10459 -393.10459 -0.12072537 -0.3484702 -0.29555481 0.2818489 -393.10459 0 833300 -393.10459 -393.10459 -0.0014759059 0.009289219 -0.00257139 -0.011145547 -393.10459 0 833400 -393.10459 -393.10459 -2.0561086e-05 -3.8078471e-05 3.8759692e-06 -2.7480758e-05 -393.10459 0 833451 -393.10459 -393.10459 -1.2628656e-05 -2.1000303e-05 2.052739e-05 -3.7413055e-05 -393.10459 0 Loop time of 0.43205 on 1 procs for 623 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 = -393.103958876 -393.104594921 -393.104594921 Force two-norm initial, final = 0.365459 5.73495e-08 Force max component initial, final = 0.246651 4.49927e-08 Final line search alpha, max atom move = 1 4.49927e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36147 | 0.36147 | 0.36147 | 0.0 | 83.66 Neigh | 0.0077136 | 0.0077136 | 0.0077136 | 0.0 | 1.79 Comm | 0.01435 | 0.01435 | 0.01435 | 0.0 | 3.32 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.14 Other | | 0.04779 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12951 ave 12951 max 12951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12951 Ave neighs/atom = 111.647 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833451 -393.07436 -393.07436 87.33161 -59.94686 139.49354 182.44815 -393.07436 0 833500 -393.07488 -393.07488 -9.8185886 -19.66472 6.3921981 -16.183244 -393.07488 0 833600 -393.07489 -393.07489 -0.00033190266 -0.077563171 0.12198857 -0.045421103 -393.07489 0 833700 -393.07489 -393.07489 -0.043055991 -0.017573105 -0.099582856 -0.012012013 -393.07489 0 833800 -393.07489 -393.07489 -0.00049373351 -0.0057351165 0.0094919759 -0.0052380599 -393.07489 0 833900 -393.07489 -393.07489 -3.7823008e-08 9.2019172e-08 -1.356392e-07 -6.9848994e-08 -393.07489 0 834000 -393.07489 -393.07489 -2.838754e-09 1.3735352e-09 -2.3400221e-08 1.3510424e-08 -393.07489 0 834072 -393.07489 -393.07489 2.450167e-09 2.3415914e-09 1.7735912e-09 3.2353185e-09 -393.07489 0 Loop time of 0.448292 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 = -393.074358843 -393.07489339 -393.07489339 Force two-norm initial, final = 0.295738 6.23885e-12 Force max component initial, final = 0.219444 3.89131e-12 Final line search alpha, max atom move = 1 3.89131e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3706 | 0.3706 | 0.3706 | 0.0 | 82.67 Neigh | 0.012292 | 0.012292 | 0.012292 | 0.0 | 2.74 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 3.41 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.15 Other | | 0.04933 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12951 ave 12951 max 12951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12951 Ave neighs/atom = 111.647 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834072 -393.05126 -393.05126 70.402501 -31.463746 103.20913 139.46212 -393.05126 0 834100 -393.05158 -393.05158 -4.1808502 -2.0340844 0.30549232 -10.813959 -393.05158 0 834200 -393.05159 -393.05159 0.58863308 1.2333775 -0.22064659 0.75316829 -393.05159 0 834300 -393.05159 -393.05159 0.030795906 0.23011499 -0.28858102 0.15085375 -393.05159 0 834400 -393.05159 -393.05159 0.10752251 -0.064238133 0.35509636 0.031709313 -393.05159 0 834500 -393.05159 -393.05159 -0.11594805 -0.15420071 -0.08522972 -0.10841374 -393.05159 0 834600 -393.05159 -393.05159 -0.028290834 -0.0018992564 -0.057559709 -0.025413538 -393.05159 0 834700 -393.05159 -393.05159 -0.0085026973 0.014342689 0.0037934803 -0.043644261 -393.05159 0 834705 -393.05159 -393.05159 0.0032039062 0.014012224 -0.0027011925 -0.0016993126 -393.05159 0 Loop time of 0.443948 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.051262859 -393.051594747 -393.051594747 Force two-norm initial, final = 0.220797 2.82617e-05 Force max component initial, final = 0.167759 1.68578e-05 Final line search alpha, max atom move = 1 1.68578e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36985 | 0.36985 | 0.36985 | 0.0 | 83.31 Neigh | 0.0095842 | 0.0095842 | 0.0095842 | 0.0 | 2.16 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 3.32 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.14 Other | | 0.04905 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12947 Ave neighs/atom = 111.612 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834705 -393.03561 -393.03561 35.758929 -38.822443 62.670636 83.428594 -393.03561 0 834800 -393.03574 -393.03574 0.5065169 1.4057182 0.081012394 0.032820068 -393.03574 0 834900 -393.03574 -393.03574 0.044824999 0.034247439 0.098717723 0.0015098346 -393.03574 0 835000 -393.03574 -393.03574 0.012965092 0.039042811 0.0030273722 -0.0031749069 -393.03574 0 835100 -393.03574 -393.03574 0.00063701469 0.00035328742 0.0001994946 0.0013582621 -393.03574 0 835200 -393.03574 -393.03574 0.00058365026 0.00062120589 0.00072259237 0.00040715251 -393.03574 0 835300 -393.03574 -393.03574 4.4921879e-08 8.7047376e-08 7.8117047e-08 -3.0398786e-08 -393.03574 0 835360 -393.03574 -393.03574 1.308985e-10 -2.5747386e-09 -4.5653806e-09 7.5328147e-09 -393.03574 0 Loop time of 0.380386 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.035614078 -393.035743046 -393.035743046 Force two-norm initial, final = 0.139254 1.47062e-11 Force max component initial, final = 0.100366 9.06194e-12 Final line search alpha, max atom move = 1 9.06194e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32422 | 0.32422 | 0.32422 | 0.0 | 85.23 Neigh | 0.0039971 | 0.0039971 | 0.0039971 | 0.0 | 1.05 Comm | 0.012346 | 0.012346 | 0.012346 | 0.0 | 3.25 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.14 Other | | 0.0392 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12951 ave 12951 max 12951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12951 Ave neighs/atom = 111.647 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835360 -393.02734 -393.02734 7.7114998 -29.035347 22.908541 29.261305 -393.02734 0 835400 -393.02736 -393.02736 -0.64931031 -0.27002367 -0.16146868 -1.5164386 -393.02736 0 835500 -393.02736 -393.02736 -0.77238864 0.10360747 -0.77537504 -1.6453984 -393.02736 0 835600 -393.02736 -393.02736 -0.13278632 0.27339072 -0.065502938 -0.60624676 -393.02736 0 835700 -393.02736 -393.02736 0.040556064 0.040034839 0.14596916 -0.064335809 -393.02736 0 835800 -393.02736 -393.02736 -6.6727261e-05 0.00018914425 -0.00033926003 -5.0066006e-05 -393.02736 0 835900 -393.02736 -393.02736 5.6929711e-07 -3.1677729e-05 2.9056629e-05 4.3289911e-06 -393.02736 0 836000 -393.02736 -393.02736 3.9772325e-09 -6.4139242e-09 -1.22872e-09 1.9574342e-08 -393.02736 0 836099 -393.02736 -393.02736 2.0572056e-09 -7.7582264e-09 5.3250059e-09 8.6048373e-09 -393.02736 0 Loop time of 0.495785 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027339019 -393.027358106 -393.027358106 Force two-norm initial, final = 0.0585763 1.79727e-11 Force max component initial, final = 0.0352033 1.03521e-11 Final line search alpha, max atom move = 1 1.03521e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42234 | 0.42234 | 0.42234 | 0.0 | 85.19 Neigh | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.23 Comm | 0.016039 | 0.016039 | 0.016039 | 0.0 | 3.24 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.14 Other | | 0.05539 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836099 -393.0267 -393.0267 -6.9359803 11.795602 -14.381528 -18.222015 -393.0267 0 836100 -393.0267 -393.0267 8.8430749 14.184455 5.137786 7.2069838 -393.0267 0 836200 -393.02671 -393.02671 -1.0112352 -1.5711886 -0.20369517 -1.258822 -393.02671 0 836300 -393.02671 -393.02671 -0.29232059 -0.52005923 -0.12681511 -0.23008742 -393.02671 0 836400 -393.02671 -393.02671 -0.22990959 -0.37066265 -0.23997837 -0.079087759 -393.02671 0 836481 -393.02671 -393.02671 0.013534765 -0.0068303921 0.029612243 0.017822446 -393.02671 0 Loop time of 0.238779 on 1 procs for 382 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 = -393.026703537 -393.026712866 -393.026712866 Force two-norm initial, final = 0.0330023 4.91971e-05 Force max component initial, final = 0.0219225 3.56259e-05 Final line search alpha, max atom move = 1 3.56259e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20252 | 0.20252 | 0.20252 | 0.0 | 84.81 Neigh | 0.00249 | 0.00249 | 0.00249 | 0.0 | 1.04 Comm | 0.0078011 | 0.0078011 | 0.0078011 | 0.0 | 3.27 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.13 Other | | 0.02559 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836481 -393.03383 -393.03383 -29.648838 32.40399 -52.732476 -68.618028 -393.03383 0 836500 -393.03392 -393.03392 -8.0390408 -4.5140623 -5.8032107 -13.799849 -393.03392 0 836600 -393.03393 -393.03393 -0.20984373 -0.29919583 -0.79656291 0.46622756 -393.03393 0 836700 -393.03393 -393.03393 -0.16500905 -0.15205541 -0.42451271 0.081540978 -393.03393 0 836800 -393.03393 -393.03393 -0.036280252 0.02910612 0.099856712 -0.23780359 -393.03393 0 836900 -393.03393 -393.03393 0.0032520718 0.0013865134 0.0059437097 0.0024259922 -393.03393 0 837000 -393.03393 -393.03393 -1.5765843e-05 -1.3434174e-05 -1.5446716e-05 -1.8416638e-05 -393.03393 0 837100 -393.03393 -393.03393 -4.8660406e-09 -1.0555097e-08 2.9937861e-08 -3.3980886e-08 -393.03393 0 837138 -393.03393 -393.03393 9.869368e-09 1.421073e-08 7.9946963e-09 7.4026776e-09 -393.03393 0 Loop time of 0.450303 on 1 procs for 657 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.033831117 -393.033929373 -393.033929373 Force two-norm initial, final = 0.115778 3.71042e-11 Force max component initial, final = 0.0825522 1.70949e-11 Final line search alpha, max atom move = 1 1.70949e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37494 | 0.37494 | 0.37494 | 0.0 | 83.26 Neigh | 0.010504 | 0.010504 | 0.010504 | 0.0 | 2.33 Comm | 0.014975 | 0.014975 | 0.014975 | 0.0 | 3.33 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.14 Other | | 0.04912 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837138 -393.04907 -393.04907 -62.596933 24.964188 -92.117691 -120.6373 -393.04907 0 837200 -393.04935 -393.04935 -4.2060894 -8.8578262 -3.1237193 -0.63672282 -393.04935 0 837300 -393.04936 -393.04936 0.82685516 1.2395648 -0.040977685 1.2819783 -393.04936 0 837400 -393.04936 -393.04936 0.65419002 0.95519801 0.29015626 0.71721578 -393.04936 0 837500 -393.04936 -393.04936 0.10510496 0.13243496 0.11711473 0.065765205 -393.04936 0 837600 -393.04936 -393.04936 0.0051677727 0.0064212804 0.0041479992 0.0049340386 -393.04936 0 837700 -393.04936 -393.04936 5.7237445e-05 -1.8030851e-05 -0.00046320917 0.00065295236 -393.04936 0 837800 -393.04936 -393.04936 9.1914195e-05 5.405839e-05 0.00014797033 7.3713866e-05 -393.04936 0 837900 -393.04936 -393.04936 -4.4075756e-09 3.7198719e-09 -1.8014044e-07 1.6319784e-07 -393.04936 0 838000 -393.04936 -393.04936 -6.067822e-09 -1.5212097e-10 -8.815966e-09 -9.235379e-09 -393.04936 0 838012 -393.04936 -393.04936 -1.5588432e-09 -3.8144928e-10 -4.0922719e-09 -2.028085e-10 -393.04936 0 Loop time of 0.601544 on 1 procs for 874 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 = -393.049066432 -393.049359549 -393.049359549 Force two-norm initial, final = 0.19308 5.45966e-12 Force max component initial, final = 0.145128 4.92282e-12 Final line search alpha, max atom move = 1 4.92282e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49906 | 0.49906 | 0.49906 | 0.0 | 82.96 Neigh | 0.015447 | 0.015447 | 0.015447 | 0.0 | 2.57 Comm | 0.020243 | 0.020243 | 0.020243 | 0.0 | 3.37 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.13 Other | | 0.06583 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838012 -393.07206 -393.07206 -78.357081 47.282044 -127.14462 -155.20866 -393.07206 0 838100 -393.07255 -393.07255 7.4249008 0.64783447 7.2167697 14.410098 -393.07255 0 838200 -393.07256 -393.07256 -0.36717806 -1.1236553 0.94421464 -0.92209356 -393.07256 0 838300 -393.07256 -393.07256 0.03918404 0.2283181 -0.092899741 -0.017866241 -393.07256 0 838400 -393.07256 -393.07256 -0.53798417 -0.3065503 -0.64460586 -0.66279634 -393.07256 0 838500 -393.07256 -393.07256 -0.0083129595 0.043060086 -0.03588178 -0.032117185 -393.07256 0 838600 -393.07256 -393.07256 -0.00034107015 -0.00042742205 -0.0002346862 -0.00036110219 -393.07256 0 838700 -393.07256 -393.07256 -9.5719092e-06 -9.6719399e-06 -6.5632327e-06 -1.2480555e-05 -393.07256 0 838800 -393.07256 -393.07256 -4.9945378e-09 -6.0077799e-09 -1.3633976e-11 -8.9621996e-09 -393.07256 0 838851 -393.07256 -393.07256 1.7083753e-09 2.6269851e-09 8.3756863e-10 1.6605723e-09 -393.07256 0 Loop time of 0.494783 on 1 procs for 839 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.072058339 -393.07255609 -393.07255609 Force two-norm initial, final = 0.257951 4.09451e-12 Force max component initial, final = 0.186701 3.15933e-12 Final line search alpha, max atom move = 1 3.15933e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40659 | 0.40659 | 0.40659 | 0.0 | 82.17 Neigh | 0.020805 | 0.020805 | 0.020805 | 0.0 | 4.20 Comm | 0.016794 | 0.016794 | 0.016794 | 0.0 | 3.39 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.14 Other | | 0.04978 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838851 -393.10035 -393.10035 -67.013738 113.75317 -154.88106 -159.91332 -393.10035 0 838900 -393.1009 -393.1009 7.546809 13.758399 5.7587589 3.1232686 -393.1009 0 839000 -393.10093 -393.10093 0.55178409 -2.632065 2.9802196 1.3071977 -393.10093 0 839100 -393.10093 -393.10093 0.31045497 -0.2007188 0.14623258 0.98585113 -393.10093 0 839200 -393.10093 -393.10093 0.19667257 0.24911765 -0.48922148 0.83012154 -393.10093 0 839300 -393.10093 -393.10093 -0.018840767 -0.021979514 -0.023416122 -0.011126666 -393.10093 0 839400 -393.10093 -393.10093 0.000792899 0.0017356335 0.0016042866 -0.00096122303 -393.10093 0 839500 -393.10093 -393.10093 5.6228831e-05 3.7305124e-05 6.7297492e-05 6.4083876e-05 -393.10093 0 839568 -393.10093 -393.10093 1.8169044e-05 1.8867802e-05 1.8039325e-05 1.7600004e-05 -393.10093 0 Loop time of 0.447361 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.100350675 -393.100928214 -393.100928214 Force two-norm initial, final = 0.310114 3.79565e-08 Force max component initial, final = 0.192337 2.26867e-08 Final line search alpha, max atom move = 1 2.26867e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35904 | 0.35904 | 0.35904 | 0.0 | 80.26 Neigh | 0.026824 | 0.026824 | 0.026824 | 0.0 | 6.00 Comm | 0.015567 | 0.015567 | 0.015567 | 0.0 | 3.48 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.13 Other | | 0.04524 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839568 -393.12894 -393.12894 -30.396417 210.78119 -173.31237 -128.65807 -393.12894 0 839600 -393.1294 -393.1294 27.430802 25.993331 18.041165 38.257911 -393.1294 0 839700 -393.12942 -393.12942 -0.5104668 -0.77508494 -0.43809007 -0.31822538 -393.12942 0 839800 -393.12942 -393.12942 -0.24272976 -0.55911241 -0.037768879 -0.13130799 -393.12942 0 839900 -393.12942 -393.12942 -0.11955659 -0.16957527 -0.095175612 -0.093918881 -393.12942 0 840000 -393.12942 -393.12942 0.017776448 0.02953108 -0.0038770221 0.027675285 -393.12942 0 840060 -393.12942 -393.12942 -0.015102074 -0.0015809753 -0.0031420072 -0.04058324 -393.12942 0 Loop time of 0.280393 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.128944556 -393.12942257 -393.12942257 Force two-norm initial, final = 0.368955 5.92101e-05 Force max component initial, final = 0.253491 4.88109e-05 Final line search alpha, max atom move = 1 4.88109e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23345 | 0.23345 | 0.23345 | 0.0 | 83.26 Neigh | 0.0089974 | 0.0089974 | 0.0089974 | 0.0 | 3.21 Comm | 0.0093191 | 0.0093191 | 0.0093191 | 0.0 | 3.32 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.13 Other | | 0.02818 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840060 -393.15128 -393.15128 4.2982401 280.24465 -185.15514 -82.194788 -393.15128 0 840100 -393.15157 -393.15157 5.8476738 9.2024607 8.2336131 0.10694743 -393.15157 0 840200 -393.15158 -393.15158 1.0904682 0.061450513 2.0552384 1.1547157 -393.15158 0 840300 -393.15159 -393.15159 0.78447181 0.42352744 1.2846275 0.64526053 -393.15159 0 840400 -393.15159 -393.15159 0.39359147 0.71582391 0.3674832 0.097467295 -393.15159 0 840500 -393.15159 -393.15159 -9.5519261e-05 0.098889003 -0.038123274 -0.061052287 -393.15159 0 840600 -393.15159 -393.15159 -0.025905045 -0.0062529315 -0.029579492 -0.041882712 -393.15159 0 840658 -393.15159 -393.15159 -0.0034942027 -0.0016801832 -0.0046741328 -0.0041282921 -393.15159 0 Loop time of 0.353094 on 1 procs for 598 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.151283787 -393.151586321 -393.151586321 Force two-norm initial, final = 0.418547 8.75685e-06 Force max component initial, final = 0.337012 5.62257e-06 Final line search alpha, max atom move = 1 5.62257e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29691 | 0.29691 | 0.29691 | 0.0 | 84.09 Neigh | 0.0072637 | 0.0072637 | 0.0072637 | 0.0 | 2.06 Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 3.31 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.14 Other | | 0.03662 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840658 -393.16212 -393.16212 -0.19882697 242.05847 -197.35755 -45.297403 -393.16212 0 840700 -393.16226 -393.16226 -3.5982471 -1.7570928 -5.4964049 -3.5412436 -393.16226 0 840800 -393.16227 -393.16227 1.9869818 2.1391287 1.7472663 2.0745503 -393.16227 0 840900 -393.16227 -393.16227 0.21454831 -0.37864424 0.36281835 0.65947081 -393.16227 0 841000 -393.16227 -393.16227 -0.14563593 -0.45013161 -0.17654677 0.1897706 -393.16227 0 841100 -393.16227 -393.16227 -0.043433704 -0.064833752 0.0035300466 -0.068997406 -393.16227 0 841200 -393.16227 -393.16227 -0.017882805 -0.012536889 -0.010862007 -0.030249518 -393.16227 0 841207 -393.16227 -393.16227 -0.0029811642 -0.0019157916 -0.0036663278 -0.0033613732 -393.16227 0 Loop time of 0.324302 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.162120049 -393.162268746 -393.162268746 Force two-norm initial, final = 0.380357 6.85735e-06 Force max component initial, final = 0.291089 4.4103e-06 Final line search alpha, max atom move = 1 4.4103e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26928 | 0.26928 | 0.26928 | 0.0 | 83.03 Neigh | 0.010344 | 0.010344 | 0.010344 | 0.0 | 3.19 Comm | 0.010846 | 0.010846 | 0.010846 | 0.0 | 3.34 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.13 Other | | 0.03332 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841207 -393.15811 -393.15811 5.691826 193.6074 -200.09965 23.567734 -393.15811 0 841300 -393.1582 -393.1582 -0.18447667 0.12307027 -0.44790703 -0.22859324 -393.1582 0 841400 -393.1582 -393.1582 -0.35653349 -0.32234565 -0.53283062 -0.2144242 -393.1582 0 841500 -393.1582 -393.1582 -0.17455495 -0.23275685 -0.092113645 -0.19879437 -393.1582 0 841600 -393.1582 -393.1582 0.21580492 0.097625164 0.24571739 0.30407219 -393.1582 0 841700 -393.1582 -393.1582 0.027100406 0.016418435 0.0048527242 0.060030059 -393.1582 0 841800 -393.1582 -393.1582 0.024843772 0.051735599 0.023254197 -0.0004584802 -393.1582 0 841900 -393.1582 -393.1582 0.0027347739 0.0052078549 0.0082465001 -0.0052500334 -393.1582 0 842000 -393.1582 -393.1582 -4.1355854e-05 0.0021234191 0.0014462869 -0.0036937736 -393.1582 0 842018 -393.1582 -393.1582 0.0026991918 0.0053573632 -0.00020764921 0.0029478615 -393.1582 0 Loop time of 0.454688 on 1 procs for 811 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.158110282 -393.158203684 -393.158203684 Force two-norm initial, final = 0.336413 7.52213e-06 Force max component initial, final = 0.24063 6.44068e-06 Final line search alpha, max atom move = 1 6.44068e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38936 | 0.38936 | 0.38936 | 0.0 | 85.63 Neigh | 0.0023191 | 0.0023191 | 0.0023191 | 0.0 | 0.51 Comm | 0.014697 | 0.014697 | 0.014697 | 0.0 | 3.23 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.14 Other | | 0.04754 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842018 -393.1351 -393.1351 22.037329 142.31516 -203.11245 126.90928 -393.1351 0 842100 -393.13549 -393.13549 -2.0218534 -2.9483931 -1.4958955 -1.6212717 -393.13549 0 842200 -393.13549 -393.13549 0.34162676 0.48411073 0.26979681 0.27097275 -393.13549 0 842300 -393.13549 -393.13549 0.021307384 0.020718843 -0.0047794772 0.047982787 -393.13549 0 842400 -393.13549 -393.13549 -0.041886845 -0.2513208 0.23421695 -0.10855668 -393.13549 0 842500 -393.13549 -393.13549 -0.002447692 -0.007465786 0.0012791117 -0.0011564016 -393.13549 0 842600 -393.13549 -393.13549 -4.4285225e-05 9.743481e-05 -4.5877809e-05 -0.00018441268 -393.13549 0 842700 -393.13549 -393.13549 -6.7937811e-05 5.1819029e-05 -0.00024610334 -9.5291237e-06 -393.13549 0 842800 -393.13549 -393.13549 -1.266295e-08 1.2415962e-08 -1.2827337e-08 -3.7577474e-08 -393.13549 0 842878 -393.13549 -393.13549 -3.2630741e-08 -9.3336681e-08 1.8336002e-08 -2.2891543e-08 -393.13549 0 Loop time of 0.49309 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.135102583 -393.135493313 -393.135493313 Force two-norm initial, final = 0.340356 1.17915e-10 Force max component initial, final = 0.244255 1.12226e-10 Final line search alpha, max atom move = 1 1.12226e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41604 | 0.41604 | 0.41604 | 0.0 | 84.37 Neigh | 0.0085824 | 0.0085824 | 0.0085824 | 0.0 | 1.74 Comm | 0.016234 | 0.016234 | 0.016234 | 0.0 | 3.29 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.14 Other | | 0.05141 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842878 -393.09039 -393.09039 58.691842 93.628635 -187.85249 270.29938 -393.09039 0 842900 -393.0916 -393.0916 3.6903893 8.1516231 -0.81150637 3.7310513 -393.0916 0 843000 -393.09171 -393.09171 -0.06327866 -1.6642593 -1.2605774 2.7350008 -393.09171 0 843100 -393.09171 -393.09171 0.0074360873 0.16002063 -0.14924427 0.011531895 -393.09171 0 843200 -393.09171 -393.09171 -0.017563376 0.013506039 -0.07067872 0.0044825537 -393.09171 0 843300 -393.09171 -393.09171 -2.0694775e-07 0.00011295131 -0.00010261502 -1.0957134e-05 -393.09171 0 843400 -393.09171 -393.09171 1.6839632e-06 -4.546506e-06 7.2972619e-06 2.3011338e-06 -393.09171 0 843500 -393.09171 -393.09171 4.8113193e-09 1.5198346e-07 -3.7810398e-07 2.4055448e-07 -393.09171 0 843600 -393.09171 -393.09171 2.0288285e-07 3.2277126e-07 9.8223046e-08 1.8765425e-07 -393.09171 0 843700 -393.09171 -393.09171 3.565083e-08 5.2647422e-08 2.7659497e-08 2.664557e-08 -393.09171 0 843739 -393.09171 -393.09171 -5.3165249e-09 1.2266637e-08 -1.5279909e-08 -1.2936303e-08 -393.09171 0 Loop time of 0.496286 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.090385748 -393.091713694 -393.091713694 Force two-norm initial, final = 0.427686 3.21328e-11 Force max component initial, final = 0.325064 1.83823e-11 Final line search alpha, max atom move = 1 1.83823e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41352 | 0.41352 | 0.41352 | 0.0 | 83.32 Neigh | 0.013907 | 0.013907 | 0.013907 | 0.0 | 2.80 Comm | 0.016715 | 0.016715 | 0.016715 | 0.0 | 3.37 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.14 Other | | 0.05129 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843739 -393.02606 -393.02606 128.59527 79.773025 -141.27927 447.29205 -393.02606 0 843800 -393.02906 -393.02906 1.6840454 -32.756332 21.273586 16.534882 -393.02906 0 843900 -393.0291 -393.0291 0.80302962 0.23310944 2.3424608 -0.16648141 -393.0291 0 844000 -393.0291 -393.0291 0.049689827 -0.16368456 0.50533768 -0.19258364 -393.0291 0 844100 -393.0291 -393.0291 -0.29145213 -0.17373329 -0.31392143 -0.38670168 -393.0291 0 844200 -393.0291 -393.0291 0.0024380436 0.0018134283 0.0034162547 0.0020844477 -393.0291 0 844277 -393.0291 -393.0291 -0.00093497448 -0.0018598986 0.0002777459 -0.0012227707 -393.0291 0 Loop time of 0.307196 on 1 procs for 538 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026061915 -393.02909954 -393.02909954 Force two-norm initial, final = 0.598959 2.70335e-06 Force max component initial, final = 0.537967 2.23744e-06 Final line search alpha, max atom move = 1 2.23744e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24983 | 0.24983 | 0.24983 | 0.0 | 81.33 Neigh | 0.015899 | 0.015899 | 0.015899 | 0.0 | 5.18 Comm | 0.010519 | 0.010519 | 0.010519 | 0.0 | 3.42 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.12 Other | | 0.03047 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844277 -392.94876 -392.94876 193.18126 73.144964 -93.082428 599.48125 -392.94876 0 844300 -392.95316 -392.95316 30.885153 35.124302 -7.5001689 65.031327 -392.95316 0 844400 -392.95365 -392.95365 -0.98722155 4.6913209 1.3759961 -9.0289817 -392.95365 0 844500 -392.95366 -392.95366 2.3007954 0.5182135 2.6449089 3.7392639 -392.95366 0 844600 -392.95366 -392.95366 -0.087120872 0.00053397456 0.18421622 -0.44611281 -392.95366 0 844700 -392.95366 -392.95366 -0.007853617 -0.04169857 -0.004863348 0.023001067 -392.95366 0 844751 -392.95366 -392.95366 -1.7006433e-05 0.00075818849 0.00033512211 -0.0011443299 -392.95366 0 Loop time of 0.285029 on 1 procs for 474 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.948763351 -392.953658126 -392.953658126 Force two-norm initial, final = 0.768891 1.74638e-06 Force max component initial, final = 0.72115 1.37626e-06 Final line search alpha, max atom move = 1 1.37626e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21944 | 0.21944 | 0.21944 | 0.0 | 76.99 Neigh | 0.027993 | 0.027993 | 0.027993 | 0.0 | 9.82 Comm | 0.010545 | 0.010545 | 0.010545 | 0.0 | 3.70 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.12 Other | | 0.02662 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844751 -392.86606 -392.86606 233.58436 55.758108 -52.21332 697.20831 -392.86606 0 844800 -392.87214 -392.87214 -6.5795589 -34.257045 11.390468 3.1279006 -392.87214 0 844900 -392.87226 -392.87226 1.4953706 2.1756372 -3.6739337 5.9844082 -392.87226 0 845000 -392.87226 -392.87226 -0.0087919101 0.32540796 -1.7594421 1.4076585 -392.87226 0 845100 -392.87226 -392.87226 0.118168 0.21842149 0.15394369 -0.017861184 -392.87226 0 845106 -392.87226 -392.87226 0.022859052 0.019437347 0.030170372 0.018969437 -392.87226 0 Loop time of 0.240865 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 = energy tolerance Energy initial, next-to-last, final = -392.866059859 -392.872263814 -392.872263814 Force two-norm initial, final = 0.881524 8.34408e-05 Force max component initial, final = 0.838958 3.63206e-05 Final line search alpha, max atom move = 1 3.63206e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18025 | 0.18025 | 0.18025 | 0.0 | 74.83 Neigh | 0.028438 | 0.028438 | 0.028438 | 0.0 | 11.81 Comm | 0.0090296 | 0.0090296 | 0.0090296 | 0.0 | 3.75 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.12 Other | | 0.02278 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845106 -392.78398 -392.78398 246.03684 22.147712 -22.245174 738.20797 -392.78398 0 845200 -392.79064 -392.79064 -16.391529 -5.7983808 -25.800603 -17.575603 -392.79064 0 845300 -392.79065 -392.79065 -0.26882716 -0.24157217 0.060968245 -0.62587755 -392.79065 0 845400 -392.79065 -392.79065 -0.31891951 -0.34226537 -0.90620402 0.29171084 -392.79065 0 845500 -392.79065 -392.79065 -0.3488053 -0.68466654 0.18050289 -0.54225225 -392.79065 0 845600 -392.79065 -392.79065 -0.073661789 -0.086424949 -0.080506818 -0.054053599 -392.79065 0 845700 -392.79065 -392.79065 -0.2795057 -0.12370858 -0.35288476 -0.36192378 -392.79065 0 845800 -392.79065 -392.79065 -0.18604176 -0.099070268 -0.24408135 -0.21497367 -392.79065 0 845900 -392.79065 -392.79065 0.013597175 -0.040402284 0.023704024 0.057489786 -392.79065 0 845963 -392.79065 -392.79065 -0.00070047445 -0.0023393876 0.0031627422 -0.0029247779 -392.79065 0 Loop time of 0.501796 on 1 procs for 857 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 = -392.783975007 -392.790653747 -392.790653747 Force two-norm initial, final = 0.927502 6.14066e-06 Force max component initial, final = 0.888616 3.80878e-06 Final line search alpha, max atom move = 1 3.80878e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40775 | 0.40775 | 0.40775 | 0.0 | 81.26 Neigh | 0.025852 | 0.025852 | 0.025852 | 0.0 | 5.15 Comm | 0.017323 | 0.017323 | 0.017323 | 0.0 | 3.45 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.13 Other | | 0.05008 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845963 -392.7062 -392.7062 233.79199 -23.684666 -3.9247228 728.98537 -392.7062 0 846000 -392.7122 -392.7122 -9.5312163 -10.804497 -9.1736172 -8.615535 -392.7122 0 846100 -392.71255 -392.71255 -2.2797748 3.5037413 -3.954476 -6.3885896 -392.71255 0 846200 -392.71256 -392.71256 0.97127593 0.28958726 4.9497301 -2.3254896 -392.71256 0 846300 -392.71256 -392.71256 0.18296985 0.19234382 0.1088741 0.24769162 -392.71256 0 846400 -392.71256 -392.71256 0.094538837 -0.024544616 0.26953748 0.038623651 -392.71256 0 846500 -392.71256 -392.71256 0.036414526 0.079292515 0.067929618 -0.037978556 -392.71256 0 846600 -392.71256 -392.71256 0.032098746 0.055348651 0.011359515 0.029588073 -392.71256 0 846700 -392.71256 -392.71256 0.00077437505 -0.015114826 -0.0075672516 0.025005203 -392.71256 0 846800 -392.71256 -392.71256 0.00034911294 0.00024373741 0.00057013317 0.00023346825 -392.71256 0 846900 -392.71256 -392.71256 5.7040758e-09 3.7157045e-07 -7.7355184e-07 4.1909361e-07 -392.71256 0 846951 -392.71256 -392.71256 -1.8811659e-10 1.4879135e-08 4.2460248e-09 -1.9689509e-08 -392.71256 0 Loop time of 0.559827 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.706203633 -392.71255682 -392.71255682 Force two-norm initial, final = 0.914467 3.50921e-11 Force max component initial, final = 0.877865 2.37065e-11 Final line search alpha, max atom move = 1 2.37065e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46068 | 0.46068 | 0.46068 | 0.0 | 82.29 Neigh | 0.023215 | 0.023215 | 0.023215 | 0.0 | 4.15 Comm | 0.019125 | 0.019125 | 0.019125 | 0.0 | 3.42 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.13 Other | | 0.0559 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846951 -392.63465 -392.63465 218.02983 -50.509903 15.124893 689.4745 -392.63465 0 847000 -392.64 -392.64 13.9614 -1.9956284 15.481172 28.398656 -392.64 0 847100 -392.64026 -392.64026 0.37122243 0.32180147 1.6057139 -0.81384806 -392.64026 0 847200 -392.64026 -392.64026 -0.39999839 0.10742651 -2.0035658 0.69614416 -392.64026 0 847300 -392.64026 -392.64026 -1.0369922 -1.3780505 -0.40594114 -1.3269849 -392.64026 0 847400 -392.64026 -392.64026 -0.28754102 -0.087254527 -0.37714545 -0.39822308 -392.64026 0 847500 -392.64026 -392.64026 -0.089186934 -0.18776224 -0.015516753 -0.064281804 -392.64026 0 847600 -392.64026 -392.64026 -0.087003645 -0.05649229 -0.11933672 -0.085181928 -392.64026 0 847700 -392.64026 -392.64026 -0.0006208461 0.012651212 -0.0092561626 -0.0052575881 -392.64026 0 847706 -392.64026 -392.64026 -0.0003598996 -0.010641458 0.014586026 -0.0050242659 -392.64026 0 Loop time of 0.520077 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.634646001 -392.640264686 -392.640264686 Force two-norm initial, final = 0.866034 2.49609e-05 Force max component initial, final = 0.830617 1.7578e-05 Final line search alpha, max atom move = 1 1.7578e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41875 | 0.41875 | 0.41875 | 0.0 | 80.52 Neigh | 0.02698 | 0.02698 | 0.02698 | 0.0 | 5.19 Comm | 0.018266 | 0.018266 | 0.018266 | 0.0 | 3.51 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.13 Other | | 0.05526 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847706 -392.64358 -392.64358 -0.36565504 -0.13564942 20.038331 -20.999646 -392.64358 0 847800 -392.64358 -392.64358 0.48891065 0.5569918 -0.54198231 1.4517224 -392.64358 0 847900 -392.64358 -392.64358 -0.027977091 -0.051573777 -0.083916108 0.051558611 -392.64358 0 848000 -392.64358 -392.64358 -0.018533964 -0.045779552 -0.0088263547 -0.00099598413 -392.64358 0 848100 -392.64358 -392.64358 -0.03348199 -0.036604389 -0.029900579 -0.033941001 -392.64358 0 848200 -392.64358 -392.64358 -6.9647437e-06 -0.00010102568 9.6357689e-05 -1.6226236e-05 -392.64358 0 848300 -392.64358 -392.64358 -2.1416602e-07 -1.3870473e-07 -1.1272858e-07 -3.9106475e-07 -392.64358 0 848400 -392.64358 -392.64358 -7.654668e-10 -7.3932921e-11 2.545057e-09 -4.7675245e-09 -392.64358 0 848405 -392.64358 -392.64358 7.2979958e-09 1.128799e-08 -2.3206235e-09 1.2926621e-08 -392.64358 0 Loop time of 0.405706 on 1 procs for 699 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.64357759 -392.643583613 -392.643583613 Force two-norm initial, final = 0.0357119 2.22271e-11 Force max component initial, final = 0.0253084 1.55792e-11 Final line search alpha, max atom move = 1 1.55792e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3457 | 0.3457 | 0.3457 | 0.0 | 85.21 Neigh | 0.0030062 | 0.0030062 | 0.0030062 | 0.0 | 0.74 Comm | 0.013344 | 0.013344 | 0.013344 | 0.0 | 3.29 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.14 Other | | 0.04298 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848405 -392.57474 -392.57474 201.2494 -54.143337 31.472917 626.41861 -392.57474 0 848500 -392.57931 -392.57931 -0.75459708 -11.740187 6.8246067 2.6517894 -392.57931 0 848600 -392.57933 -392.57933 0.85930639 2.4258204 0.020160891 0.13193788 -392.57933 0 848700 -392.57933 -392.57933 0.5791156 0.25882788 0.65651896 0.82199995 -392.57933 0 848800 -392.57933 -392.57933 -0.16725004 -0.21430099 -0.26201844 -0.025430696 -392.57933 0 848900 -392.57933 -392.57933 -0.056631577 0.03196427 0.00059073755 -0.20244974 -392.57933 0 848963 -392.57933 -392.57933 0.049018164 0.045149776 0.066261181 0.035643535 -392.57933 0 Loop time of 0.369122 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.574737218 -392.579327896 -392.579327896 Force two-norm initial, final = 0.78788 0.000111686 Force max component initial, final = 0.754946 7.98809e-05 Final line search alpha, max atom move = 1 7.98809e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29412 | 0.29412 | 0.29412 | 0.0 | 79.68 Neigh | 0.023731 | 0.023731 | 0.023731 | 0.0 | 6.43 Comm | 0.01301 | 0.01301 | 0.01301 | 0.0 | 3.52 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.13 Other | | 0.03769 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848963 -392.51975 -392.51975 161.98257 -81.069409 42.296026 524.72109 -392.51975 0 849000 -392.52282 -392.52282 -79.589095 -126.88384 -65.432477 -46.450968 -392.52282 0 849100 -392.52302 -392.52302 -1.831032 -4.6450776 2.6306091 -3.4786275 -392.52302 0 849200 -392.52302 -392.52302 -0.94802888 -0.16192789 -1.2640748 -1.418084 -392.52302 0 849300 -392.52302 -392.52302 -0.045983342 -0.0058018942 -0.057846708 -0.074301425 -392.52302 0 849400 -392.52302 -392.52302 0.00010675923 0.00010434043 0.00011621952 9.9717736e-05 -392.52302 0 849500 -392.52302 -392.52302 -1.4625858e-08 1.0692284e-07 1.1597035e-07 -2.6677077e-07 -392.52302 0 849539 -392.52302 -392.52302 -7.2265076e-10 -2.1283297e-08 2.2325735e-08 -3.21039e-09 -392.52302 0 Loop time of 0.351133 on 1 procs for 576 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.519747236 -392.523017501 -392.523017501 Force two-norm initial, final = 0.667021 3.88951e-11 Force max component initial, final = 0.632616 2.69221e-11 Final line search alpha, max atom move = 1 2.69221e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28445 | 0.28445 | 0.28445 | 0.0 | 81.01 Neigh | 0.018285 | 0.018285 | 0.018285 | 0.0 | 5.21 Comm | 0.012093 | 0.012093 | 0.012093 | 0.0 | 3.44 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.12 Other | | 0.03577 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13139 Ave neighs/atom = 113.267 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849539 -392.47212 -392.47212 134.74854 -70.868744 44.725803 430.38855 -392.47212 0 849600 -392.47436 -392.47436 26.268425 -5.4111814 27.831491 56.384966 -392.47436 0 849700 -392.4744 -392.4744 3.0868772 4.1616413 1.6673199 3.4316704 -392.4744 0 849800 -392.4744 -392.4744 0.83298071 1.5741235 0.012575992 0.91224259 -392.4744 0 849900 -392.4744 -392.4744 0.0025875251 -0.4134132 1.0014112 -0.58023539 -392.4744 0 850000 -392.4744 -392.4744 0.18226973 0.1921689 0.10424747 0.25039283 -392.4744 0 850100 -392.4744 -392.4744 0.015438 -0.0088600133 0.0050661808 0.050107832 -392.4744 0 850200 -392.4744 -392.4744 0.047300078 0.044416666 0.039547349 0.05793622 -392.4744 0 850300 -392.4744 -392.4744 -0.00086349636 0.0091897399 -0.0083986304 -0.0033815986 -392.4744 0 850400 -392.4744 -392.4744 -3.7815996e-06 -4.2051606e-06 -3.631854e-06 -3.5077843e-06 -392.4744 0 850500 -392.4744 -392.4744 -1.7380547e-08 -2.3340782e-09 -2.8565039e-08 -2.1242523e-08 -392.4744 0 850516 -392.4744 -392.4744 3.3879509e-08 4.6856921e-09 3.4245862e-08 6.2706972e-08 -392.4744 0 Loop time of 0.583882 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.472122504 -392.474402201 -392.474402201 Force two-norm initial, final = 0.549951 8.68764e-11 Force max component initial, final = 0.519043 7.56203e-11 Final line search alpha, max atom move = 1 7.56203e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47618 | 0.47618 | 0.47618 | 0.0 | 81.55 Neigh | 0.027848 | 0.027848 | 0.027848 | 0.0 | 4.77 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 3.43 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.13 Other | | 0.05883 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13117 Ave neighs/atom = 113.078 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850516 -392.43317 -392.43317 123.78044 -23.266646 40.073707 354.53427 -392.43317 0 850600 -392.43475 -392.43475 2.1809292 0.50191834 1.7690301 4.2718393 -392.43475 0 850700 -392.43476 -392.43476 -0.37153229 -0.38015184 -0.36193741 -0.37250764 -392.43476 0 850800 -392.43476 -392.43476 -0.090114251 -0.12842941 -0.027521917 -0.11439143 -392.43476 0 850900 -392.43476 -392.43476 -0.058521253 -0.021490789 -0.058551407 -0.095521562 -392.43476 0 851000 -392.43476 -392.43476 -4.3765911e-05 -0.0023434419 0.00044896996 0.0017631742 -392.43476 0 851100 -392.43476 -392.43476 -4.7817188e-07 -1.8274292e-06 -9.5178965e-07 1.3447032e-06 -392.43476 0 851102 -392.43476 -392.43476 -6.4195323e-05 -4.2837967e-05 6.9712294e-06 -0.00015671923 -392.43476 0 Loop time of 0.35712 on 1 procs for 586 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.433168407 -392.434756367 -392.434756367 Force two-norm initial, final = 0.44912 1.96597e-07 Force max component initial, final = 0.427675 1.89049e-07 Final line search alpha, max atom move = 1 1.89049e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2906 | 0.2906 | 0.2906 | 0.0 | 81.37 Neigh | 0.017715 | 0.017715 | 0.017715 | 0.0 | 4.96 Comm | 0.012328 | 0.012328 | 0.012328 | 0.0 | 3.45 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.13 Other | | 0.0359 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13104 ave 13104 max 13104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13104 Ave neighs/atom = 112.966 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851102 -392.40422 -392.40422 105.45339 11.512385 29.995558 274.85224 -392.40422 0 851200 -392.4052 -392.4052 -1.508262 -11.225326 2.9115451 3.7889953 -392.4052 0 851300 -392.4052 -392.4052 0.26858498 1.0721407 -0.067420548 -0.19896521 -392.4052 0 851400 -392.4052 -392.4052 -0.11074343 -0.16650695 -0.11798479 -0.047738554 -392.4052 0 851500 -392.4052 -392.4052 0.0064313778 0.013456885 0.031769773 -0.025932524 -392.4052 0 851600 -392.4052 -392.4052 0.0001163198 -0.0004033197 0.00018005008 0.00057222903 -392.4052 0 851700 -392.4052 -392.4052 9.3084405e-06 6.9148748e-06 -1.7233371e-07 2.1182781e-05 -392.4052 0 851800 -392.4052 -392.4052 3.2813645e-07 3.8191504e-07 2.1021955e-07 3.9227475e-07 -392.4052 0 851900 -392.4052 -392.4052 -1.4707546e-08 -5.0885559e-08 -1.4863469e-08 2.162639e-08 -392.4052 0 851912 -392.4052 -392.4052 -2.8077761e-09 -2.4294811e-09 -2.0739348e-09 -3.9199125e-09 -392.4052 0 Loop time of 0.489688 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.404224238 -392.405199996 -392.405199996 Force two-norm initial, final = 0.347664 9.78599e-12 Force max component initial, final = 0.331634 4.7298e-12 Final line search alpha, max atom move = 1 4.7298e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40787 | 0.40787 | 0.40787 | 0.0 | 83.29 Neigh | 0.013868 | 0.013868 | 0.013868 | 0.0 | 2.83 Comm | 0.016269 | 0.016269 | 0.016269 | 0.0 | 3.32 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.13 Other | | 0.05091 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13102 ave 13102 max 13102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13102 Ave neighs/atom = 112.948 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851912 -392.38543 -392.38543 76.388175 20.39351 20.259432 188.51158 -392.38543 0 852000 -392.3859 -392.3859 2.2859065 2.1342163 4.3210826 0.4024206 -392.3859 0 852100 -392.3859 -392.3859 0.39166211 0.33902667 0.44270897 0.39325067 -392.3859 0 852200 -392.3859 -392.3859 0.099441055 0.14932874 0.063676805 0.085317619 -392.3859 0 852300 -392.3859 -392.3859 0.042675367 0.10895223 0.065317344 -0.046243473 -392.3859 0 852400 -392.3859 -392.3859 -0.0062651649 0.05914813 0.027583131 -0.10552676 -392.3859 0 852500 -392.3859 -392.3859 -0.0012871478 0.00025303252 -0.002120606 -0.00199387 -392.3859 0 852600 -392.3859 -392.3859 -0.00095225812 -0.0010882179 -0.0008503028 -0.00091825367 -392.3859 0 852644 -392.3859 -392.3859 -1.0270272e-05 0.00015717872 -1.3663504e-05 -0.00017432603 -392.3859 0 Loop time of 0.510581 on 1 procs for 732 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 = -392.38543089 -392.385899615 -392.385899615 Force two-norm initial, final = 0.239448 3.08678e-07 Force max component initial, final = 0.227503 2.10387e-07 Final line search alpha, max atom move = 1 2.10387e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42164 | 0.42164 | 0.42164 | 0.0 | 82.58 Neigh | 0.015014 | 0.015014 | 0.015014 | 0.0 | 2.94 Comm | 0.017369 | 0.017369 | 0.017369 | 0.0 | 3.40 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.13 Other | | 0.05574 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852644 -392.37613 -392.37613 38.591198 7.6527948 11.008322 97.112478 -392.37613 0 852700 -392.37625 -392.37625 -2.0740443 -1.1497172 -0.96399072 -4.1084249 -392.37625 0 852800 -392.37626 -392.37626 0.016763206 0.59743366 -0.084594012 -0.46255003 -392.37626 0 852900 -392.37626 -392.37626 0.073059983 -0.013257102 0.19393412 0.038502933 -392.37626 0 853000 -392.37626 -392.37626 -0.00037557718 0.05943827 -0.12197753 0.061412533 -392.37626 0 853100 -392.37626 -392.37626 0.0024590141 0.0022496185 0.0035123807 0.0016150431 -392.37626 0 853200 -392.37626 -392.37626 3.0372233e-05 1.5715499e-05 5.5522916e-05 1.9878285e-05 -392.37626 0 853300 -392.37626 -392.37626 -5.0759776e-09 2.7837323e-09 4.5390579e-09 -2.2550723e-08 -392.37626 0 853339 -392.37626 -392.37626 4.9160994e-08 5.8355621e-08 5.7817013e-08 3.1310347e-08 -392.37626 0 Loop time of 0.518913 on 1 procs for 695 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 = -392.376126081 -392.37625639 -392.37625639 Force two-norm initial, final = 0.123245 1.06476e-10 Force max component initial, final = 0.117217 7.04417e-11 Final line search alpha, max atom move = 1 7.04417e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43223 | 0.43223 | 0.43223 | 0.0 | 83.30 Neigh | 0.0094116 | 0.0094116 | 0.0094116 | 0.0 | 1.81 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 3.35 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.14 Other | | 0.05904 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853339 -392.37551 -392.37551 2.9012236 2.4160138 -1.5965794 7.8842365 -392.37551 0 853400 -392.37551 -392.37551 0.024487983 0.17124672 0.1065023 -0.20428508 -392.37551 0 853500 -392.37551 -392.37551 -0.16672195 -0.34786337 -0.62411773 0.47181523 -392.37551 0 853600 -392.37551 -392.37551 0.00068972107 0.0031315096 -0.0022689873 0.0012066409 -392.37551 0 853700 -392.37551 -392.37551 0.0010259678 0.0027041224 0.0007255388 -0.0003517577 -392.37551 0 853763 -392.37551 -392.37551 -5.6242832e-05 -4.5820971e-05 -8.9004217e-05 -3.3903309e-05 -392.37551 0 Loop time of 0.267642 on 1 procs for 424 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.37550593 -392.375512914 -392.375512914 Force two-norm initial, final = 0.0130558 1.63001e-07 Force max component initial, final = 0.00951715 1.07439e-07 Final line search alpha, max atom move = 1 1.07439e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22686 | 0.22686 | 0.22686 | 0.0 | 84.76 Neigh | 0.0026498 | 0.0026498 | 0.0026498 | 0.0 | 0.99 Comm | 0.008683 | 0.008683 | 0.008683 | 0.0 | 3.24 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.13 Other | | 0.02904 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853763 -392.38354 -392.38354 -31.368571 1.0644279 -14.540074 -80.630067 -392.38354 0 853800 -392.38363 -392.38363 0.28593522 0.99914276 0.5804642 -0.72180128 -392.38363 0 853900 -392.38363 -392.38363 0.096399822 -0.22401448 0.50856424 0.0046496955 -392.38363 0 854000 -392.38363 -392.38363 0.28805248 0.13745262 0.055577055 0.67112777 -392.38363 0 854100 -392.38363 -392.38363 0.097106765 -0.0779493 0.28280919 0.086460401 -392.38363 0 854200 -392.38363 -392.38363 -0.0036248147 -0.0066470399 -0.0046660618 0.00043865743 -392.38363 0 854300 -392.38363 -392.38363 -7.9352728e-06 5.7223344e-05 5.7801428e-06 -8.6809306e-05 -392.38363 0 854400 -392.38363 -392.38363 -9.0576462e-08 6.492859e-07 1.8728774e-07 -1.108303e-06 -392.38363 0 854415 -392.38363 -392.38363 4.4894896e-08 -8.141432e-09 -9.4684948e-08 2.3751107e-07 -392.38363 0 Loop time of 0.421801 on 1 procs for 652 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.383540197 -392.383634228 -392.383634228 Force two-norm initial, final = 0.102966 6.56845e-10 Force max component initial, final = 0.09733 2.86703e-10 Final line search alpha, max atom move = 1 2.86703e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35476 | 0.35476 | 0.35476 | 0.0 | 84.11 Neigh | 0.0070653 | 0.0070653 | 0.0070653 | 0.0 | 1.68 Comm | 0.013844 | 0.013844 | 0.013844 | 0.0 | 3.28 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.13 Other | | 0.04544 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13097 ave 13097 max 13097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13097 Ave neighs/atom = 112.905 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854415 -392.40099 -392.40099 -70.318307 -13.869155 -23.721652 -173.36412 -392.40099 0 854500 -392.40138 -392.40138 0.95767476 -10.372664 3.3625079 9.8831799 -392.40138 0 854600 -392.4014 -392.4014 -0.23326227 2.3931893 -2.0084185 -1.0845576 -392.4014 0 854700 -392.4014 -392.4014 0.45134666 -0.11355332 0.29886628 1.168727 -392.4014 0 854800 -392.4014 -392.4014 0.24514346 -0.076905448 0.41275965 0.39957618 -392.4014 0 854900 -392.4014 -392.4014 0.011813727 0.044932835 0.032733208 -0.042224862 -392.4014 0 855000 -392.4014 -392.4014 -0.13610407 -0.10134997 -0.1904976 -0.11646465 -392.4014 0 855100 -392.4014 -392.4014 0.1075946 0.088832593 0.11596566 0.11798554 -392.4014 0 855200 -392.4014 -392.4014 -0.0026049726 -0.0049752128 -0.0043268483 0.0014871434 -392.4014 0 855300 -392.4014 -392.4014 8.4278822e-05 0.00034830663 -0.00014747384 5.2003681e-05 -392.4014 0 855400 -392.4014 -392.4014 1.2080384e-07 -3.3705345e-07 1.0127784e-07 5.9818711e-07 -392.4014 0 855469 -392.4014 -392.4014 4.9580866e-08 3.7733515e-09 -1.1544531e-09 1.461237e-07 -392.4014 0 Loop time of 0.778047 on 1 procs for 1054 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.40099244 -392.40139649 -392.40139649 Force two-norm initial, final = 0.219902 2.47234e-10 Force max component initial, final = 0.209257 1.76375e-10 Final line search alpha, max atom move = 1 1.76375e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63201 | 0.63201 | 0.63201 | 0.0 | 81.23 Neigh | 0.032982 | 0.032982 | 0.032982 | 0.0 | 4.24 Comm | 0.026871 | 0.026871 | 0.026871 | 0.0 | 3.45 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.03 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.13 Other | | 0.08492 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13113 ave 13113 max 13113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13113 Ave neighs/atom = 113.043 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855469 -392.4287 -392.4287 -101.80254 -11.780969 -31.938032 -261.68863 -392.4287 0 855500 -392.42953 -392.42953 2.3616159 0.91119879 8.1855465 -2.0118976 -392.42953 0 855600 -392.4296 -392.4296 0.92783328 1.6604727 0.22803559 0.89499154 -392.4296 0 855700 -392.4296 -392.4296 0.22420505 0.31274742 0.5468055 -0.18693777 -392.4296 0 855800 -392.4296 -392.4296 0.11218444 -0.11678518 0.1530128 0.30032571 -392.4296 0 855900 -392.4296 -392.4296 0.10628706 0.14234073 0.07633052 0.10018993 -392.4296 0 856000 -392.4296 -392.4296 0.00071396414 8.97805e-05 0.0010476057 0.0010045062 -392.4296 0 856100 -392.4296 -392.4296 0.00016886219 0.00070960684 -0.00051081821 0.00030779793 -392.4296 0 856114 -392.4296 -392.4296 2.1876959e-05 0.00012173539 -5.1329756e-05 -4.774756e-06 -392.4296 0 Loop time of 0.416428 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.428703878 -392.429604253 -392.429604253 Force two-norm initial, final = 0.330387 3.04821e-07 Force max component initial, final = 0.315824 1.46887e-07 Final line search alpha, max atom move = 1 1.46887e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33332 | 0.33332 | 0.33332 | 0.0 | 80.04 Neigh | 0.026675 | 0.026675 | 0.026675 | 0.0 | 6.41 Comm | 0.01448 | 0.01448 | 0.01448 | 0.0 | 3.48 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.12 Other | | 0.04133 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856114 -392.46686 -392.46686 -123.14581 14.890069 -41.976172 -342.35133 -392.46686 0 856200 -392.46834 -392.46834 1.3167375 -12.809279 16.131869 0.62762316 -392.46834 0 856300 -392.46837 -392.46837 -5.4038049 -5.6415933 -4.2202681 -6.3495533 -392.46837 0 856400 -392.46837 -392.46837 0.15104688 0.5964384 0.45134124 -0.59463899 -392.46837 0 856500 -392.46837 -392.46837 -0.41953124 -0.48031164 -0.26776543 -0.51051664 -392.46837 0 856600 -392.46837 -392.46837 -0.0084871594 -0.005515019 -0.011775985 -0.0081704741 -392.46837 0 856700 -392.46837 -392.46837 0.00014395825 0.00013889348 0.00017752852 0.00011545275 -392.46837 0 856800 -392.46837 -392.46837 -5.0356402e-07 -5.3270761e-07 -6.738773e-07 -3.0410714e-07 -392.46837 0 856900 -392.46837 -392.46837 -8.9548967e-09 -9.7629491e-09 -2.4205924e-09 -1.4681149e-08 -392.46837 0 856918 -392.46837 -392.46837 7.5575761e-10 6.0405844e-10 3.6831456e-09 -2.0199312e-09 -392.46837 0 Loop time of 0.466394 on 1 procs for 804 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.466863221 -392.468374813 -392.468374813 Force two-norm initial, final = 0.431949 1.04498e-11 Force max component initial, final = 0.413089 4.44331e-12 Final line search alpha, max atom move = 1 4.44331e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38576 | 0.38576 | 0.38576 | 0.0 | 82.71 Neigh | 0.018316 | 0.018316 | 0.018316 | 0.0 | 3.93 Comm | 0.015544 | 0.015544 | 0.015544 | 0.0 | 3.33 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.13 Other | | 0.04605 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13133 ave 13133 max 13133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13133 Ave neighs/atom = 113.216 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856918 -392.51466 -392.51466 -133.61238 59.93534 -48.159687 -412.61279 -392.51466 0 857000 -392.51679 -392.51679 -3.2504014 -2.4875711 -6.3655063 -0.89812664 -392.51679 0 857100 -392.51682 -392.51682 -0.10261748 -0.02840686 0.13329888 -0.41274445 -392.51682 0 857200 -392.51682 -392.51682 -0.14529485 -0.15556206 -0.15511754 -0.12520494 -392.51682 0 857300 -392.51682 -392.51682 -0.017276001 -0.0039532672 -0.00952276 -0.038351976 -392.51682 0 857400 -392.51682 -392.51682 -9.7802437e-05 -4.4948325e-05 -0.00011121662 -0.00013724236 -392.51682 0 857500 -392.51682 -392.51682 -3.5519957e-06 -6.5308146e-06 -9.2527415e-06 5.1275691e-06 -392.51682 0 857600 -392.51682 -392.51682 -6.4588582e-09 -1.6941677e-08 -1.0542919e-09 -1.380606e-09 -392.51682 0 857634 -392.51682 -392.51682 1.1077797e-09 8.3656031e-10 3.3257901e-10 2.1541998e-09 -392.51682 0 Loop time of 0.450767 on 1 procs for 716 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.514659484 -392.516819778 -392.516819778 Force two-norm initial, final = 0.524538 3.82569e-12 Force max component initial, final = 0.497746 2.59879e-12 Final line search alpha, max atom move = 1 2.59879e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3646 | 0.3646 | 0.3646 | 0.0 | 80.88 Neigh | 0.025654 | 0.025654 | 0.025654 | 0.0 | 5.69 Comm | 0.015449 | 0.015449 | 0.015449 | 0.0 | 3.43 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.13 Other | | 0.04437 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857634 -392.57058 -392.57058 -147.78896 86.005683 -48.220654 -481.15191 -392.57058 0 857700 -392.57343 -392.57343 -15.765857 -31.685809 7.2877928 -22.899554 -392.57343 0 857800 -392.57349 -392.57349 1.1051032 1.0503973 1.2304857 1.0344265 -392.57349 0 857900 -392.57349 -392.57349 0.5657104 0.96321348 0.50753342 0.22638428 -392.57349 0 858000 -392.57349 -392.57349 -0.2771016 -0.26284197 -0.92338962 0.35492678 -392.57349 0 858100 -392.57349 -392.57349 -0.053154984 -0.078366057 -0.026499686 -0.05459921 -392.57349 0 858115 -392.57349 -392.57349 0.025319307 -0.0052638125 0.041296263 0.039925471 -392.57349 0 Loop time of 0.304498 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.570576414 -392.573488532 -392.573488532 Force two-norm initial, final = 0.613367 0.000115298 Force max component initial, final = 0.580275 4.97945e-05 Final line search alpha, max atom move = 1 4.97945e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2389 | 0.2389 | 0.2389 | 0.0 | 78.46 Neigh | 0.025521 | 0.025521 | 0.025521 | 0.0 | 8.38 Comm | 0.01082 | 0.01082 | 0.01082 | 0.0 | 3.55 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.13 Other | | 0.02879 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858115 -392.63414 -392.63414 -184.47446 54.518496 -41.052407 -566.88947 -392.63414 0 858200 -392.63806 -392.63806 5.8985614 -26.634088 33.825299 10.504473 -392.63806 0 858300 -392.63811 -392.63811 -0.47483421 -0.58709789 -0.81756692 -0.019837826 -392.63811 0 858400 -392.63812 -392.63812 0.031600249 -0.34272556 -0.018847046 0.45637335 -392.63812 0 858500 -392.63812 -392.63812 0.0083402473 -0.0024305958 0.010542821 0.016908516 -392.63812 0 858600 -392.63812 -392.63812 1.4236096e-05 2.503227e-05 2.4220296e-05 -6.544278e-06 -392.63812 0 858700 -392.63812 -392.63812 3.7632059e-06 3.3200113e-06 2.4147276e-06 5.5548788e-06 -392.63812 0 858781 -392.63812 -392.63812 1.5993516e-07 2.5085846e-07 7.7434796e-08 1.5151222e-07 -392.63812 0 Loop time of 0.403985 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.634136745 -392.638115097 -392.638115097 Force two-norm initial, final = 0.712886 3.71222e-10 Force max component initial, final = 0.683482 3.02302e-10 Final line search alpha, max atom move = 1 3.02302e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.321 | 0.321 | 0.321 | 0.0 | 79.46 Neigh | 0.030338 | 0.030338 | 0.030338 | 0.0 | 7.51 Comm | 0.013973 | 0.013973 | 0.013973 | 0.0 | 3.46 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.12 Other | | 0.03808 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858781 -392.70566 -392.70566 -211.36208 39.646377 -26.726318 -647.00629 -392.70566 0 858800 -392.71013 -392.71013 26.776508 12.126471 42.894969 25.308082 -392.71013 0 858900 -392.7107 -392.7107 13.899052 16.181076 13.137799 12.37828 -392.7107 0 859000 -392.71071 -392.71071 -0.082082162 0.1719549 -0.22627083 -0.19193056 -392.71071 0 859100 -392.71071 -392.71071 0.13814808 -0.069322733 0.45889368 0.024873295 -392.71071 0 859173 -392.71071 -392.71071 0.0061565707 0.012139105 -0.0046890634 0.01101967 -392.71071 0 Loop time of 0.255701 on 1 procs for 392 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.705661769 -392.710711603 -392.710711603 Force two-norm initial, final = 0.808681 2.88105e-05 Force max component initial, final = 0.779813 1.46229e-05 Final line search alpha, max atom move = 1 1.46229e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19782 | 0.19782 | 0.19782 | 0.0 | 77.36 Neigh | 0.024637 | 0.024637 | 0.024637 | 0.0 | 9.64 Comm | 0.0090084 | 0.0090084 | 0.0090084 | 0.0 | 3.52 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.13 Other | | 0.02382 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859173 -392.78426 -392.78426 -234.4016 16.633312 -11.021562 -708.81656 -392.78426 0 859200 -392.78974 -392.78974 16.363828 14.476443 23.820906 10.794134 -392.78974 0 859300 -392.79026 -392.79026 2.4720239 -12.984333 19.938985 0.46141903 -392.79026 0 859400 -392.79027 -392.79027 -1.5902244 -1.6088668 -1.1154669 -2.0463396 -392.79027 0 859500 -392.79027 -392.79027 -0.9813138 -0.42952084 -1.6386109 -0.87580966 -392.79027 0 859600 -392.79027 -392.79027 -0.14784351 -0.21715539 -0.094941556 -0.13143359 -392.79027 0 859700 -392.79027 -392.79027 -0.22192732 -0.21428621 -0.050137911 -0.40135784 -392.79027 0 859800 -392.79027 -392.79027 -0.17053812 -0.068899226 0.020565992 -0.46328113 -392.79027 0 859900 -392.79027 -392.79027 -0.36931846 -0.31881918 -0.39818926 -0.39094693 -392.79027 0 859940 -392.79027 -392.79027 -0.012863699 -0.012926824 -0.011949429 -0.013714846 -392.79027 0 Loop time of 0.447377 on 1 procs for 767 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 = -392.784262461 -392.790272898 -392.790272898 Force two-norm initial, final = 0.882904 3.33077e-05 Force max component initial, final = 0.853991 1.65266e-05 Final line search alpha, max atom move = 1 1.65266e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36531 | 0.36531 | 0.36531 | 0.0 | 81.66 Neigh | 0.023389 | 0.023389 | 0.023389 | 0.0 | 5.23 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 3.35 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.13 Other | | 0.043 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859940 -392.86844 -392.86844 -250.71454 -20.945888 2.8807485 -734.07849 -392.86844 0 860000 -392.87482 -392.87482 -4.0750582 -47.892533 33.851456 1.8159035 -392.87482 0 860100 -392.87503 -392.87503 -0.16274337 1.2951451 -2.031462 0.24808679 -392.87503 0 860200 -392.87504 -392.87504 1.7834112 3.6734458 1.6653817 0.011405942 -392.87504 0 860300 -392.87504 -392.87504 0.043512636 -1.3434774 0.4318008 1.0422145 -392.87504 0 860400 -392.87504 -392.87504 0.040797895 0.037491437 0.058803489 0.02609876 -392.87504 0 860500 -392.87504 -392.87504 -0.076880464 -0.080934416 -0.012452703 -0.13725427 -392.87504 0 860558 -392.87504 -392.87504 0.0020627221 0.014537686 0.001604803 -0.0099543227 -392.87504 0 Loop time of 0.384066 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.868443702 -392.875037538 -392.875037538 Force two-norm initial, final = 0.914516 2.35471e-05 Force max component initial, final = 0.884068 1.74977e-05 Final line search alpha, max atom move = 1 1.74977e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30174 | 0.30174 | 0.30174 | 0.0 | 78.57 Neigh | 0.032271 | 0.032271 | 0.032271 | 0.0 | 8.40 Comm | 0.013516 | 0.013516 | 0.013516 | 0.0 | 3.52 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.12 Other | | 0.03597 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860558 -392.95507 -392.95507 -245.0024 -53.275719 22.907305 -704.63879 -392.95507 0 860600 -392.96097 -392.96097 -12.434887 -2.4615507 -59.798719 24.955608 -392.96097 0 860700 -392.9613 -392.9613 3.206972 19.604025 -17.851382 7.8682727 -392.9613 0 860800 -392.96133 -392.96133 -2.2735604 -2.485798 0.86175997 -5.1966431 -392.96133 0 860900 -392.96133 -392.96133 -0.20927661 -1.9300189 2.8239931 -1.521804 -392.96133 0 861000 -392.96133 -392.96133 -0.23316469 0.28906957 -0.63845662 -0.35010702 -392.96133 0 861100 -392.96133 -392.96133 -0.09716325 -0.39858261 0.13206667 -0.024973815 -392.96133 0 861200 -392.96133 -392.96133 -0.46668379 -0.17302172 -0.62173129 -0.60529837 -392.96133 0 861300 -392.96133 -392.96133 0.16422812 0.23324243 0.17396639 0.085475532 -392.96133 0 861400 -392.96133 -392.96133 5.1692237e-05 0.000455223 -2.2335491e-05 -0.0002778108 -392.96133 0 861414 -392.96133 -392.96133 2.7303276e-05 0.00023025208 -0.00053744674 0.00038910448 -392.96133 0 Loop time of 0.630782 on 1 procs for 856 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.955065625 -392.961334168 -392.961334168 Force two-norm initial, final = 0.881639 8.73105e-07 Force max component initial, final = 0.848254 6.46692e-07 Final line search alpha, max atom move = 1 6.46692e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48956 | 0.48956 | 0.48956 | 0.0 | 77.61 Neigh | 0.053273 | 0.053273 | 0.053273 | 0.0 | 8.45 Comm | 0.0231 | 0.0231 | 0.0231 | 0.0 | 3.66 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.13 Other | | 0.06389 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 152 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861414 -393.03783 -393.03783 -208.60472 -69.994669 55.842991 -611.66249 -393.03783 0 861500 -393.04275 -393.04275 -6.9633851 -9.342636 -2.6061132 -8.9414062 -393.04275 0 861600 -393.04276 -393.04276 -3.4126455 -3.4823977 -4.3493646 -2.4061741 -393.04276 0 861700 -393.04277 -393.04277 -2.8301353 -2.9278097 -1.9851245 -3.5774717 -393.04277 0 861800 -393.04279 -393.04279 3.7789282 1.2215189 4.7863605 5.3289054 -393.04279 0 861900 -393.04279 -393.04279 -0.0167502 -0.084864333 -0.027765322 0.062379056 -393.04279 0 862000 -393.04279 -393.04279 -0.083247379 -0.12208178 -0.022344244 -0.10531611 -393.04279 0 862100 -393.04279 -393.04279 -0.0026478275 0.022230906 -0.00010443895 -0.030069949 -393.04279 0 862131 -393.04279 -393.04279 8.1679884e-05 0.00081416457 0.00063834793 -0.0012074729 -393.04279 0 Loop time of 0.445389 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.037833137 -393.042788811 -393.042788811 Force two-norm initial, final = 0.772793 3.07235e-06 Force max component initial, final = 0.73604 1.45332e-06 Final line search alpha, max atom move = 1 1.45332e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36333 | 0.36333 | 0.36333 | 0.0 | 81.58 Neigh | 0.022219 | 0.022219 | 0.022219 | 0.0 | 4.99 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 3.37 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.13 Other | | 0.04412 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862131 -393.10838 -393.10838 -146.16947 -77.909239 109.2191 -469.81826 -393.10838 0 862200 -393.11139 -393.11139 16.944306 30.44626 13.274034 7.1126242 -393.11139 0 862300 -393.11146 -393.11146 2.025794 -0.46227092 10.761939 -4.2222856 -393.11146 0 862400 -393.11147 -393.11147 -0.017739998 -0.048567157 -0.068335863 0.063683028 -393.11147 0 862500 -393.11147 -393.11147 -0.0019194834 0.044101707 -0.0077420968 -0.04211806 -393.11147 0 862600 -393.11147 -393.11147 -9.1077588e-05 -0.00013481649 -0.00017916423 4.0747951e-05 -393.11147 0 862700 -393.11147 -393.11147 7.9961063e-07 -1.0074947e-06 -1.426692e-06 4.8330186e-06 -393.11147 0 862800 -393.11147 -393.11147 4.1173244e-08 -4.9403621e-09 9.5242999e-08 3.3217094e-08 -393.11147 0 862842 -393.11147 -393.11147 6.8814852e-09 8.0192899e-09 7.0108266e-09 5.6143392e-09 -393.11147 0 Loop time of 0.508987 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.108380616 -393.111465756 -393.111465756 Force two-norm initial, final = 0.611824 1.65998e-11 Force max component initial, final = 0.565178 9.64474e-12 Final line search alpha, max atom move = 1 9.64474e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40473 | 0.40473 | 0.40473 | 0.0 | 79.52 Neigh | 0.032625 | 0.032625 | 0.032625 | 0.0 | 6.41 Comm | 0.017789 | 0.017789 | 0.017789 | 0.0 | 3.50 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.14 Other | | 0.05303 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13179 ave 13179 max 13179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13179 Ave neighs/atom = 113.612 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862842 -393.15922 -393.15922 -81.305188 -95.764096 164.34603 -312.4975 -393.15922 0 862900 -393.16062 -393.16062 24.652771 16.856989 18.166557 38.934766 -393.16062 0 863000 -393.16069 -393.16069 -1.5579831 -0.39197616 0.50561481 -4.787588 -393.16069 0 863100 -393.16069 -393.16069 0.94758652 0.6130096 1.4412152 0.78853472 -393.16069 0 863200 -393.16069 -393.16069 0.020727924 0.046004816 0.051743441 -0.035564485 -393.16069 0 863300 -393.16069 -393.16069 0.0024488222 0.0031159691 0.0021657826 0.002064715 -393.16069 0 863400 -393.16069 -393.16069 8.3033328e-07 -8.8388984e-06 3.0871228e-05 -1.954133e-05 -393.16069 0 863500 -393.16069 -393.16069 -1.6015298e-09 -1.5478557e-08 5.1211016e-09 5.5528659e-09 -393.16069 0 863544 -393.16069 -393.16069 2.8372598e-09 2.1239975e-09 9.7037464e-10 5.4174071e-09 -393.16069 0 Loop time of 0.469985 on 1 procs for 702 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.159223234 -393.160693981 -393.160693981 Force two-norm initial, final = 0.455582 8.61035e-12 Force max component initial, final = 0.375852 6.51695e-12 Final line search alpha, max atom move = 1 6.51695e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36514 | 0.36514 | 0.36514 | 0.0 | 77.69 Neigh | 0.042075 | 0.042075 | 0.042075 | 0.0 | 8.95 Comm | 0.016721 | 0.016721 | 0.016721 | 0.0 | 3.56 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.12 Other | | 0.04536 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863544 -393.18729 -393.18729 -39.656783 -140.76986 196.01841 -174.2189 -393.18729 0 863600 -393.18778 -393.18778 0.72685263 4.2852511 3.2723099 -5.3770031 -393.18778 0 863700 -393.18779 -393.18779 1.1857251 1.8838407 0.41605329 1.2572812 -393.18779 0 863800 -393.18779 -393.18779 0.48150016 0.69845776 0.88728002 -0.1412373 -393.18779 0 863900 -393.18779 -393.18779 0.52476731 0.60923552 0.44299116 0.52207524 -393.18779 0 864000 -393.18779 -393.18779 0.005590293 0.057510924 -0.027923953 -0.012816092 -393.18779 0 864100 -393.18779 -393.18779 0.0054161489 0.0037691391 0.0065378642 0.0059414434 -393.18779 0 864115 -393.18779 -393.18779 -0.010113209 -0.016002781 -0.017989009 0.0036521633 -393.18779 0 Loop time of 0.346659 on 1 procs for 571 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 = -393.187285032 -393.187789062 -393.187789062 Force two-norm initial, final = 0.363941 3.04209e-05 Force max component initial, final = 0.235734 2.16261e-05 Final line search alpha, max atom move = 1 2.16261e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29021 | 0.29021 | 0.29021 | 0.0 | 83.72 Neigh | 0.0091143 | 0.0091143 | 0.0091143 | 0.0 | 2.63 Comm | 0.011244 | 0.011244 | 0.011244 | 0.0 | 3.24 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.13 Other | | 0.03554 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13208 ave 13208 max 13208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13208 Ave neighs/atom = 113.862 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864115 -393.19399 -393.19399 -4.1389527 -182.4045 209.38083 -39.393185 -393.19399 0 864200 -393.1941 -393.1941 -3.2050762 -3.3553508 -3.4799508 -2.7799271 -393.1941 0 864300 -393.1941 -393.1941 0.078432974 0.12252612 0.0098911428 0.10288166 -393.1941 0 864400 -393.1941 -393.1941 0.00082319394 -0.0014450554 0.022007643 -0.018093005 -393.1941 0 864500 -393.1941 -393.1941 1.2261202e-05 1.2919495e-05 1.0300777e-05 1.3563334e-05 -393.1941 0 864589 -393.1941 -393.1941 -2.0877537e-08 -1.5771407e-08 -2.4352875e-08 -2.2508328e-08 -393.1941 0 Loop time of 0.277914 on 1 procs for 474 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.19399068 -393.194101771 -393.194101771 Force two-norm initial, final = 0.337826 5.96789e-11 Force max component initial, final = 0.251791 2.92761e-11 Final line search alpha, max atom move = 1 2.92761e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23426 | 0.23426 | 0.23426 | 0.0 | 84.29 Neigh | 0.0061934 | 0.0061934 | 0.0061934 | 0.0 | 2.23 Comm | 0.0090005 | 0.0090005 | 0.0090005 | 0.0 | 3.24 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.14 Other | | 0.02801 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864589 -393.18318 -393.18318 17.916393 -230.57978 206.52541 77.803544 -393.18318 0 864600 -393.18334 -393.18334 11.107544 13.279239 8.3542055 11.689186 -393.18334 0 864700 -393.18335 -393.18335 -1.0480191 -0.79865277 -3.0555089 0.71010435 -393.18335 0 864800 -393.18335 -393.18335 0.81251474 0.2674615 1.4250054 0.74507731 -393.18335 0 864900 -393.18335 -393.18335 -0.091762752 0.28461872 -0.3020307 -0.25787628 -393.18335 0 865000 -393.18335 -393.18335 -0.0248395 -0.1564776 -0.1622975 0.24425661 -393.18335 0 865098 -393.18335 -393.18335 -0.00033300124 -0.00055340373 -0.00039011412 -5.5485865e-05 -393.18335 0 Loop time of 0.339545 on 1 procs for 509 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 = -393.183179928 -393.183352552 -393.183352552 Force two-norm initial, final = 0.384892 8.25421e-07 Force max component initial, final = 0.277282 6.65744e-07 Final line search alpha, max atom move = 1 6.65744e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28148 | 0.28148 | 0.28148 | 0.0 | 82.90 Neigh | 0.010367 | 0.010367 | 0.010367 | 0.0 | 3.05 Comm | 0.011529 | 0.011529 | 0.011529 | 0.0 | 3.40 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.14 Other | | 0.03561 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 30 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865098 -393.15905 -393.15905 26.70502 -269.4596 197.2011 152.37356 -393.15905 0 865100 -393.15918 -393.15918 11.422022 25.652534 21.177018 -12.563486 -393.15918 0 865200 -393.15945 -393.15945 -0.24259661 -0.60415112 -0.55597378 0.43233508 -393.15945 0 865300 -393.15945 -393.15945 0.27391768 -0.10401817 0.70962831 0.21614288 -393.15945 0 865400 -393.15945 -393.15945 0.11078515 0.32467676 -0.045190988 0.052869671 -393.15945 0 865500 -393.15945 -393.15945 -0.12672418 -0.14314771 -0.10161332 -0.13541151 -393.15945 0 865572 -393.15945 -393.15945 -0.024818583 -0.032209049 -0.026768239 -0.015478461 -393.15945 0 Loop time of 0.275288 on 1 procs for 474 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 = -393.159053777 -393.159453063 -393.159453063 Force two-norm initial, final = 0.444777 5.37893e-05 Force max component initial, final = 0.324044 3.87503e-05 Final line search alpha, max atom move = 1 3.87503e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22746 | 0.22746 | 0.22746 | 0.0 | 82.62 Neigh | 0.01149 | 0.01149 | 0.01149 | 0.0 | 4.17 Comm | 0.0092702 | 0.0092702 | 0.0092702 | 0.0 | 3.37 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.12 Other | | 0.02666 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865572 -393.12696 -393.12696 56.219779 -217.86096 184.96773 201.55257 -393.12696 0 865600 -393.12753 -393.12753 1.3465789 7.1975019 2.3503646 -5.5081296 -393.12753 0 865700 -393.12756 -393.12756 -0.035564995 -0.044106643 0.11384951 -0.17643786 -393.12756 0 865800 -393.12756 -393.12756 -0.04931113 -0.12419689 -0.16489542 0.14115891 -393.12756 0 865900 -393.12756 -393.12756 -0.0023409104 0.0021557388 -0.0042215118 -0.0049569582 -393.12756 0 866000 -393.12756 -393.12756 4.4206343e-07 2.9541652e-06 -2.7981363e-06 1.1701614e-06 -393.12756 0 866074 -393.12756 -393.12756 -4.971768e-10 -4.8413684e-09 7.3562379e-09 -4.0063999e-09 -393.12756 0 Loop time of 0.297148 on 1 procs for 502 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 = -393.126958757 -393.127564561 -393.127564561 Force two-norm initial, final = 0.427217 3.94297e-11 Force max component initial, final = 0.262001 8.84533e-12 Final line search alpha, max atom move = 1 8.84533e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24195 | 0.24195 | 0.24195 | 0.0 | 81.42 Neigh | 0.015813 | 0.015813 | 0.015813 | 0.0 | 5.32 Comm | 0.010137 | 0.010137 | 0.010137 | 0.0 | 3.41 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.13 Other | | 0.02875 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12973 ave 12973 max 12973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12973 Ave neighs/atom = 111.836 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866074 -393.09341 -393.09341 84.059321 -126.75754 165.46968 213.46582 -393.09341 0 866100 -393.09404 -393.09404 -2.3383214 3.8884746 -46.863341 35.959903 -393.09404 0 866200 -393.09408 -393.09408 -0.84333427 1.1012103 -1.7240632 -1.9071499 -393.09408 0 866300 -393.09408 -393.09408 0.2110484 0.015897232 0.31416119 0.30308678 -393.09408 0 866400 -393.09408 -393.09408 0.0068609942 0.076312855 0.025074024 -0.080803897 -393.09408 0 866500 -393.09408 -393.09408 -0.00019030233 0.0057322118 0.0034931709 -0.0097962897 -393.09408 0 866600 -393.09408 -393.09408 -8.2410113e-05 -0.00014565858 5.4238888e-05 -0.00015581064 -393.09408 0 866700 -393.09408 -393.09408 -2.4750399e-07 -7.870138e-08 -6.7928199e-08 -5.9588239e-07 -393.09408 0 866743 -393.09408 -393.09408 7.7290952e-09 4.8403624e-08 -3.3835578e-08 8.6192397e-09 -393.09408 0 Loop time of 0.444392 on 1 procs for 669 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 = -393.093412166 -393.094082807 -393.094082807 Force two-norm initial, final = 0.368461 8.03696e-11 Force max component initial, final = 0.256733 5.82321e-11 Final line search alpha, max atom move = 1 5.82321e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36975 | 0.36975 | 0.36975 | 0.0 | 83.20 Neigh | 0.011727 | 0.011727 | 0.011727 | 0.0 | 2.64 Comm | 0.014788 | 0.014788 | 0.014788 | 0.0 | 3.33 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.13 Other | | 0.04744 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12953 ave 12953 max 12953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12953 Ave neighs/atom = 111.664 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866743 -393.06363 -393.06363 88.956819 -58.047721 136.30562 188.61256 -393.06363 0 866800 -393.06418 -393.06418 -6.0488825 -11.477924 -6.0782463 -0.59047699 -393.06418 0 866900 -393.06419 -393.06419 -0.21631539 -0.0074388542 -0.93273036 0.29122305 -393.06419 0 867000 -393.06419 -393.06419 9.433004e-05 0.0015395017 9.568672e-05 -0.0013521983 -393.06419 0 867018 -393.06419 -393.06419 0.02120307 0.025230094 0.0020363081 0.036342809 -393.06419 0 Loop time of 0.162474 on 1 procs for 275 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 = -393.063634912 -393.064189467 -393.064189467 Force two-norm initial, final = 0.298912 5.38711e-05 Force max component initial, final = 0.226866 4.37131e-05 Final line search alpha, max atom move = 1 4.37131e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13079 | 0.13079 | 0.13079 | 0.0 | 80.50 Neigh | 0.010693 | 0.010693 | 0.010693 | 0.0 | 6.58 Comm | 0.0056443 | 0.0056443 | 0.0056443 | 0.0 | 3.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.12 Other | | 0.0151 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12943 ave 12943 max 12943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12943 Ave neighs/atom = 111.578 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867018 -393.04053 -393.04053 70.55969 -31.637184 100.18665 143.12961 -393.04053 0 867100 -393.04086 -393.04086 1.5120473 -3.1044522 5.2231357 2.4174585 -393.04086 0 867200 -393.04087 -393.04087 -0.027063027 -0.044963206 -0.0028947612 -0.033331113 -393.04087 0 867300 -393.04087 -393.04087 0.00022771629 -0.000848776 0.0012399579 0.00029196694 -393.04087 0 867328 -393.04087 -393.04087 0.0022671594 0.0056882429 0.00080324838 0.00030998687 -393.04087 0 Loop time of 0.184538 on 1 procs for 310 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.04052705 -393.040866225 -393.040866225 Force two-norm initial, final = 0.222305 6.96991e-06 Force max component initial, final = 0.172177 6.84367e-06 Final line search alpha, max atom move = 1 6.84367e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1518 | 0.1518 | 0.1518 | 0.0 | 82.26 Neigh | 0.0078068 | 0.0078068 | 0.0078068 | 0.0 | 4.23 Comm | 0.00613 | 0.00613 | 0.00613 | 0.0 | 3.32 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.13 Other | | 0.0185 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12947 Ave neighs/atom = 111.612 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867328 -393.02495 -393.02495 35.374502 -38.650711 60.004949 84.769268 -393.02495 0 867400 -393.02508 -393.02508 -0.054921266 0.088166617 -0.21206319 -0.040867223 -393.02508 0 867500 -393.02508 -393.02508 0.047039854 0.3226731 0.22033188 -0.40188541 -393.02508 0 867600 -393.02508 -393.02508 0.19363972 0.37086445 -0.0035347056 0.21358943 -393.02508 0 867700 -393.02508 -393.02508 -0.32454441 -0.37442637 -0.23002645 -0.36918043 -393.02508 0 867800 -393.02508 -393.02508 -0.017739271 -0.023651941 -0.023884187 -0.0056816854 -393.02508 0 867900 -393.02508 -393.02508 -0.040807903 -0.094275419 0.012709416 -0.040857707 -393.02508 0 868000 -393.02508 -393.02508 -0.0074633089 -0.0056265823 -0.015168258 -0.0015950868 -393.02508 0 868078 -393.02508 -393.02508 -0.00011849157 -0.00077606467 0.00030563177 0.0001149582 -393.02508 0 Loop time of 0.418714 on 1 procs for 750 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.024951198 -393.025080866 -393.025080866 Force two-norm initial, final = 0.138628 3.28632e-06 Force max component initial, final = 0.101982 9.33745e-07 Final line search alpha, max atom move = 1 9.33745e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35679 | 0.35679 | 0.35679 | 0.0 | 85.21 Neigh | 0.0059133 | 0.0059133 | 0.0059133 | 0.0 | 1.41 Comm | 0.013551 | 0.013551 | 0.013551 | 0.0 | 3.24 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.13 Other | | 0.0418 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12951 ave 12951 max 12951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12951 Ave neighs/atom = 111.647 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868078 -393.01687 -393.01687 7.6752373 -26.814004 21.000159 28.839558 -393.01687 0 868100 -393.01688 -393.01688 -0.16672096 -1.3208142 2.6887734 -1.8681221 -393.01688 0 868200 -393.01689 -393.01689 0.0019627632 -0.073111055 0.09503254 -0.016033195 -393.01689 0 868300 -393.01689 -393.01689 -0.050774962 -0.048961981 -0.14326071 0.039897808 -393.01689 0 868400 -393.01689 -393.01689 -0.0017269056 -0.030505163 0.019343727 0.005980719 -393.01689 0 868500 -393.01689 -393.01689 0.00013454843 0.00066729411 0.00034927857 -0.00061292738 -393.01689 0 868600 -393.01689 -393.01689 0.00020143696 0.00065041831 -0.00026523038 0.00021912294 -393.01689 0 868700 -393.01689 -393.01689 -3.3661504e-07 -3.4009726e-07 -4.6048765e-07 -2.0926021e-07 -393.01689 0 868785 -393.01689 -393.01689 1.1806168e-08 -1.9320442e-08 -5.0454272e-08 1.0519322e-07 -393.01689 0 Loop time of 0.397784 on 1 procs for 707 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 = -393.016866713 -393.016885294 -393.016885294 Force two-norm initial, final = 0.0555764 1.42708e-10 Force max component initial, final = 0.0346973 1.26558e-10 Final line search alpha, max atom move = 1 1.26558e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34173 | 0.34173 | 0.34173 | 0.0 | 85.91 Neigh | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.29 Comm | 0.012655 | 0.012655 | 0.012655 | 0.0 | 3.18 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.13 Other | | 0.0416 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868785 -393.01652 -393.01652 -7.9925144 12.232361 -15.649423 -20.560481 -393.01652 0 868800 -393.01653 -393.01653 -1.0837331 -4.9068448 1.2790089 0.37663666 -393.01653 0 868900 -393.01654 -393.01654 0.13679813 0.54634097 0.28638187 -0.42232847 -393.01654 0 869000 -393.01654 -393.01654 -0.22143101 -0.36160988 -0.31110639 0.0084232407 -393.01654 0 869100 -393.01654 -393.01654 0.39506464 0.36267916 0.42745062 0.39506415 -393.01654 0 869200 -393.01654 -393.01654 0.072052502 0.068100346 0.06520271 0.08285445 -393.01654 0 869300 -393.01654 -393.01654 -7.1597222e-05 -7.5951878e-05 -7.3310565e-05 -6.5529224e-05 -393.01654 0 869400 -393.01654 -393.01654 1.4720219e-06 1.2850928e-06 1.5626163e-06 1.5683568e-06 -393.01654 0 869500 -393.01654 -393.01654 3.8042818e-09 -5.8091577e-08 3.0854514e-08 3.8649908e-08 -393.01654 0 869523 -393.01654 -393.01654 -3.9236592e-10 2.8897775e-09 1.3074839e-09 -5.3743592e-09 -393.01654 0 Loop time of 0.401166 on 1 procs for 738 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 = -393.016524832 -393.016535663 -393.016535663 Force two-norm initial, final = 0.0361236 8.2258e-12 Force max component initial, final = 0.0247369 6.46607e-12 Final line search alpha, max atom move = 1 6.46607e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34532 | 0.34532 | 0.34532 | 0.0 | 86.08 Neigh | 0.0017262 | 0.0017262 | 0.0017262 | 0.0 | 0.43 Comm | 0.01275 | 0.01275 | 0.01275 | 0.0 | 3.18 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.04 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.13 Other | | 0.04069 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869523 -393.02406 -393.02406 -30.952173 31.982238 -52.931357 -71.907401 -393.02406 0 869600 -393.02416 -393.02416 1.0434361 -2.1903362 2.9590812 2.3615633 -393.02416 0 869700 -393.02416 -393.02416 1.1777033 2.4695511 1.3078799 -0.2443212 -393.02416 0 869800 -393.02416 -393.02416 0.84122777 0.17648183 0.46543692 1.8817646 -393.02416 0 869900 -393.02416 -393.02416 0.060970244 0.20237956 -0.08150832 0.062039494 -393.02416 0 870000 -393.02416 -393.02416 -0.0015018517 -0.00019144138 -0.00030801488 -0.0040060988 -393.02416 0 870059 -393.02416 -393.02416 -0.00043747328 -0.00060578111 -0.00058053542 -0.00012610332 -393.02416 0 Loop time of 0.301789 on 1 procs for 536 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.024060011 -393.024164935 -393.024164935 Force two-norm initial, final = 0.118851 1.29203e-06 Force max component initial, final = 0.0865127 7.28755e-07 Final line search alpha, max atom move = 1 7.28755e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25388 | 0.25388 | 0.25388 | 0.0 | 84.12 Neigh | 0.0070519 | 0.0070519 | 0.0070519 | 0.0 | 2.34 Comm | 0.0098667 | 0.0098667 | 0.0098667 | 0.0 | 3.27 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.03 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.14 Other | | 0.03049 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870059 -393.03977 -393.03977 -62.909359 26.038835 -90.979528 -123.78738 -393.03977 0 870100 -393.04006 -393.04006 11.179643 14.719265 15.836677 2.9829864 -393.04006 0 870200 -393.04008 -393.04008 0.69885659 -1.1882765 1.3244875 1.9603588 -393.04008 0 870300 -393.04008 -393.04008 -0.037516936 0.37461134 -0.46032281 -0.026839343 -393.04008 0 870400 -393.04008 -393.04008 0.014823613 -0.19664213 0.26158445 -0.020471477 -393.04008 0 870500 -393.04008 -393.04008 0.014589547 0.096931398 -0.0076181717 -0.045544585 -393.04008 0 870600 -393.04008 -393.04008 0.00038488488 0.0012528454 0.0075243438 -0.0076225346 -393.04008 0 870700 -393.04008 -393.04008 0.015002627 0.013617604 0.026273773 0.0051165031 -393.04008 0 870800 -393.04008 -393.04008 8.1238723e-05 0.0010912327 -0.00050442274 -0.00034309383 -393.04008 0 870805 -393.04008 -393.04008 -8.7883185e-05 -0.001355225 0.0010771081 1.4467366e-05 -393.04008 0 Loop time of 0.460409 on 1 procs for 746 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 = -393.0397736 -393.040078018 -393.040078018 Force two-norm initial, final = 0.195643 2.11142e-06 Force max component initial, final = 0.148923 1.63017e-06 Final line search alpha, max atom move = 1 1.63017e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37892 | 0.37892 | 0.37892 | 0.0 | 82.30 Neigh | 0.017739 | 0.017739 | 0.017739 | 0.0 | 3.85 Comm | 0.015642 | 0.015642 | 0.015642 | 0.0 | 3.40 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.13 Other | | 0.04736 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870805 -393.06328 -393.06328 -78.443917 48.001387 -124.91181 -158.42133 -393.06328 0 870900 -393.0638 -393.0638 -0.42960404 3.5704641 1.1576947 -6.0169709 -393.0638 0 871000 -393.0638 -393.0638 0.44370344 0.3083473 0.51128639 0.51147662 -393.0638 0 871100 -393.0638 -393.0638 -0.02626452 -0.21801817 -0.04422676 0.18345138 -393.0638 0 871200 -393.0638 -393.0638 -0.01461011 0.075156469 -0.14663791 0.027651113 -393.0638 0 871281 -393.0638 -393.0638 0.00058068916 0.0015157483 0.00078484968 -0.00055853045 -393.0638 0 Loop time of 0.266749 on 1 procs for 476 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.063284384 -393.063797223 -393.063797223 Force two-norm initial, final = 0.259687 5.71592e-06 Force max component initial, final = 0.190571 1.82297e-06 Final line search alpha, max atom move = 1 1.82297e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22101 | 0.22101 | 0.22101 | 0.0 | 82.86 Neigh | 0.0097806 | 0.0097806 | 0.0097806 | 0.0 | 3.67 Comm | 0.0090311 | 0.0090311 | 0.0090311 | 0.0 | 3.39 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.14 Other | | 0.02648 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871281 -393.09214 -393.09214 -67.684566 113.42299 -152.13481 -164.34187 -393.09214 0 871300 -393.09268 -393.09268 -6.3210573 -3.883128 2.0523778 -17.132422 -393.09268 0 871400 -393.09274 -393.09274 -3.3800498 -1.1750195 7.0236964 -15.988826 -393.09274 0 871500 -393.09274 -393.09274 -0.14679328 -0.19620504 -0.21467307 -0.029501729 -393.09274 0 871600 -393.09274 -393.09274 -0.18941898 -0.28053597 -0.21072734 -0.07699363 -393.09274 0 871700 -393.09274 -393.09274 -0.0086146004 -0.0099974129 -0.013885648 -0.0019607405 -393.09274 0 871800 -393.09274 -393.09274 -0.0070038649 -0.0078513261 -0.0033689702 -0.0097912984 -393.09274 0 871900 -393.09274 -393.09274 3.8588676e-05 0.00016635631 1.1405371e-05 -6.1995659e-05 -393.09274 0 872000 -393.09274 -393.09274 -3.1925511e-08 2.3816377e-06 -1.3146513e-06 -1.162763e-06 -393.09274 0 872095 -393.09274 -393.09274 3.2096835e-08 2.1894724e-08 4.4039202e-08 3.0356579e-08 -393.09274 0 Loop time of 0.463814 on 1 procs for 814 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 = -393.092141247 -393.092739466 -393.092739466 Force two-norm initial, final = 0.311667 7.11532e-11 Force max component initial, final = 0.19767 5.29719e-11 Final line search alpha, max atom move = 1 5.29719e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37871 | 0.37871 | 0.37871 | 0.0 | 81.65 Neigh | 0.022899 | 0.022899 | 0.022899 | 0.0 | 4.94 Comm | 0.015879 | 0.015879 | 0.015879 | 0.0 | 3.42 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.13 Other | | 0.04559 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12991 ave 12991 max 12991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12991 Ave neighs/atom = 111.991 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872095 -393.1214 -393.1214 -33.231086 207.76884 -170.91632 -136.54578 -393.1214 0 872100 -393.12176 -393.12176 -73.02204 -38.51594 -193.92026 13.370078 -393.12176 0 872200 -393.1219 -393.1219 -0.3333122 -0.22394002 -2.7371775 1.961181 -393.1219 0 872300 -393.1219 -393.1219 -0.021047239 -0.1477341 0.051429919 0.033162467 -393.1219 0 872400 -393.1219 -393.1219 0.12211991 0.16994941 0.044533983 0.15187633 -393.1219 0 872500 -393.1219 -393.1219 4.6939852e-05 0.0004386071 0.00023919629 -0.00053698383 -393.1219 0 872548 -393.1219 -393.1219 4.3341427e-07 3.1336603e-05 -0.00015327782 0.00012324146 -393.1219 0 Loop time of 0.257272 on 1 procs for 453 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 = -393.121395443 -393.121901638 -393.121901638 Force two-norm initial, final = 0.369353 2.40413e-07 Force max component initial, final = 0.249877 1.84372e-07 Final line search alpha, max atom move = 1 1.84372e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21339 | 0.21339 | 0.21339 | 0.0 | 82.94 Neigh | 0.0092716 | 0.0092716 | 0.0092716 | 0.0 | 3.60 Comm | 0.0086739 | 0.0086739 | 0.0086739 | 0.0 | 3.37 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.13 Other | | 0.02552 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872548 -393.1446 -393.1446 -1.235281 272.95243 -183.89078 -92.767493 -393.1446 0 872600 -393.14493 -393.14493 -0.98683387 -2.3341135 0.54181895 -1.1682071 -393.14493 0 872700 -393.14493 -393.14493 1.036881 3.4053044 -0.25530611 -0.039355237 -393.14493 0 872800 -393.14493 -393.14493 0.56052332 1.6130133 0.14567406 -0.077117387 -393.14493 0 872900 -393.14493 -393.14493 0.078356383 0.191404 0.2594208 -0.21575565 -393.14493 0 873000 -393.14493 -393.14493 -0.033351368 -0.056705589 -0.0033018467 -0.040046669 -393.14493 0 873087 -393.14493 -393.14493 0.00042549977 0.000348426 0.00073455577 0.00019351752 -393.14493 0 Loop time of 0.292631 on 1 procs for 539 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.14460271 -393.144932167 -393.144932167 Force two-norm initial, final = 0.414305 1.0379e-06 Force max component initial, final = 0.328252 8.83616e-07 Final line search alpha, max atom move = 1 8.83616e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24731 | 0.24731 | 0.24731 | 0.0 | 84.51 Neigh | 0.0057373 | 0.0057373 | 0.0057373 | 0.0 | 1.96 Comm | 0.0096049 | 0.0096049 | 0.0096049 | 0.0 | 3.28 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.13 Other | | 0.02952 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873087 -393.15653 -393.15653 -4.3278541 239.41372 -197.25415 -55.143139 -393.15653 0 873100 -393.15668 -393.15668 -0.0061274133 -1.5288154 0.57297121 0.93746197 -393.15668 0 873200 -393.15669 -393.15669 1.0966563 -0.354688 1.4531238 2.191533 -393.15669 0 873300 -393.15669 -393.15669 0.15021795 0.34563557 -0.22131496 0.32633325 -393.15669 0 873400 -393.15669 -393.15669 0.1685904 0.39439332 -0.26262709 0.37400498 -393.15669 0 873500 -393.15669 -393.15669 0.0055562893 0.005883276 0.0061729086 0.0046126834 -393.15669 0 873600 -393.15669 -393.15669 0.00096398366 0.00060910991 0.001176849 0.0011059921 -393.15669 0 873654 -393.15669 -393.15669 0.00093219777 0.00062109952 0.00095556681 0.001219927 -393.15669 0 Loop time of 0.310386 on 1 procs for 567 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 = -393.156525264 -393.156690025 -393.156690025 Force two-norm initial, final = 0.379963 2.01175e-06 Force max component initial, final = 0.287914 1.46715e-06 Final line search alpha, max atom move = 1 1.46715e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26319 | 0.26319 | 0.26319 | 0.0 | 84.80 Neigh | 0.005197 | 0.005197 | 0.005197 | 0.0 | 1.67 Comm | 0.010113 | 0.010113 | 0.010113 | 0.0 | 3.26 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.14 Other | | 0.03135 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13235 ave 13235 max 13235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13235 Ave neighs/atom = 114.095 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873654 -393.15347 -393.15347 -5.1795777 184.0473 -208.44799 8.8619568 -393.15347 0 873700 -393.15356 -393.15356 0.40717233 0.67135256 0.35721135 0.19295308 -393.15356 0 873800 -393.15356 -393.15356 0.55302689 0.43846037 0.76744689 0.45317341 -393.15356 0 873900 -393.15356 -393.15356 0.32616377 0.3500189 0.27856915 0.34990328 -393.15356 0 874000 -393.15356 -393.15356 0.15000788 0.16962625 -0.0080608966 0.28845827 -393.15356 0 874100 -393.15356 -393.15356 -0.0039641859 0.060246639 0.0087915203 -0.080930717 -393.15356 0 874200 -393.15356 -393.15356 -0.00018983268 -0.00039592413 -0.013965751 0.013792177 -393.15356 0 874300 -393.15356 -393.15356 -0.0071782285 -0.0012763113 -0.015502025 -0.0047563492 -393.15356 0 874400 -393.15356 -393.15356 -0.0022623384 -0.0023727987 -0.0022295547 -0.0021846617 -393.15356 0 874422 -393.15356 -393.15356 -1.5560911e-05 -9.0485123e-05 -0.00044369767 0.00048750006 -393.15356 0 Loop time of 0.412452 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.153474743 -393.153557654 -393.153557654 Force two-norm initial, final = 0.334807 8.96948e-07 Force max component initial, final = 0.250673 5.86239e-07 Final line search alpha, max atom move = 1 5.86239e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35462 | 0.35462 | 0.35462 | 0.0 | 85.98 Neigh | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.27 Comm | 0.013427 | 0.013427 | 0.013427 | 0.0 | 3.26 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.04 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.14 Other | | 0.04255 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874422 -393.13122 -393.13122 18.781026 143.51715 -205.90738 118.73331 -393.13122 0 874500 -393.13158 -393.13158 -3.0893 -1.2257509 -1.0803399 -6.9618091 -393.13158 0 874600 -393.13158 -393.13158 -0.024476466 -0.12560798 -0.12381688 0.17599546 -393.13158 0 874700 -393.13158 -393.13158 -0.022219503 0.1049498 -0.24294651 0.071338205 -393.13158 0 874800 -393.13158 -393.13158 1.7583529e-05 -0.014412034 0.010838349 0.0036264358 -393.13158 0 874900 -393.13158 -393.13158 7.9008344e-06 0.00031327474 -0.00074920053 0.00045962829 -393.13158 0 875000 -393.13158 -393.13158 -2.9114674e-07 -3.2173954e-07 -3.2099879e-07 -2.3070189e-07 -393.13158 0 875100 -393.13158 -393.13158 4.3017936e-08 3.8744079e-08 1.0020837e-07 -9.8986434e-09 -393.13158 0 875105 -393.13158 -393.13158 -1.4263277e-09 4.7486461e-09 -4.2042196e-09 -4.8234095e-09 -393.13158 0 Loop time of 0.389848 on 1 procs for 683 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 = -393.131222804 -393.131581222 -393.131581222 Force two-norm initial, final = 0.338762 1.62453e-11 Force max component initial, final = 0.247616 5.79983e-12 Final line search alpha, max atom move = 1 5.79983e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3317 | 0.3317 | 0.3317 | 0.0 | 85.08 Neigh | 0.0075762 | 0.0075762 | 0.0075762 | 0.0 | 1.94 Comm | 0.012212 | 0.012212 | 0.012212 | 0.0 | 3.13 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.12 Other | | 0.03778 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875105 -393.08747 -393.08747 59.891394 98.979598 -185.04446 265.73905 -393.08747 0 875200 -393.08874 -393.08874 3.5871013 10.511093 0.086707764 0.16350331 -393.08874 0 875300 -393.08874 -393.08874 -0.73017554 0.72227762 -0.17780872 -2.7349955 -393.08874 0 875400 -393.08874 -393.08874 0.015712998 0.013524229 -0.081095963 0.11471073 -393.08874 0 875500 -393.08874 -393.08874 -0.0081461735 -0.0085354511 -0.0070414911 -0.0088615782 -393.08874 0 875600 -393.08874 -393.08874 -3.758422e-06 -6.7198846e-06 -5.9266068e-06 1.3712254e-06 -393.08874 0 875699 -393.08874 -393.08874 -2.4581852e-08 1.7921528e-07 -4.6302592e-07 2.1006508e-07 -393.08874 0 Loop time of 0.337825 on 1 procs for 594 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 = -393.08746999 -393.08874488 -393.08874488 Force two-norm initial, final = 0.422892 6.50791e-10 Force max component initial, final = 0.319577 5.57032e-10 Final line search alpha, max atom move = 1 5.57032e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28051 | 0.28051 | 0.28051 | 0.0 | 83.03 Neigh | 0.010896 | 0.010896 | 0.010896 | 0.0 | 3.23 Comm | 0.011446 | 0.011446 | 0.011446 | 0.0 | 3.39 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.16 Other | | 0.03436 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875699 -393.02412 -393.02412 127.48143 78.623686 -137.14889 440.96949 -393.02412 0 875700 -393.02426 -393.02426 -158.55413 -149.59837 -219.89136 -106.17265 -393.02426 0 875800 -393.02705 -393.02705 -5.384578 -19.19936 -26.129498 29.175124 -393.02705 0 875900 -393.02706 -393.02706 -0.62035911 -0.31207091 -1.0010674 -0.54793906 -393.02706 0 876000 -393.02706 -393.02706 -0.24448196 -0.48697399 -0.2555109 0.0090389969 -393.02706 0 876100 -393.02706 -393.02706 0.53819071 0.4091176 0.11631873 1.0891358 -393.02706 0 876200 -393.02706 -393.02706 0.0022457514 0.012857902 0.0053293164 -0.011449964 -393.02706 0 876300 -393.02706 -393.02706 0.0024400397 -0.0018910488 0.0043759886 0.0048351793 -393.02706 0 876385 -393.02706 -393.02706 -0.00052316234 -0.005696388 -0.0035928812 0.0077197822 -393.02706 0 Loop time of 0.453425 on 1 procs for 686 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.024117388 -393.027064862 -393.027064862 Force two-norm initial, final = 0.589757 2.00516e-05 Force max component initial, final = 0.530359 9.2826e-06 Final line search alpha, max atom move = 1 9.2826e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35772 | 0.35772 | 0.35772 | 0.0 | 78.89 Neigh | 0.017122 | 0.017122 | 0.017122 | 0.0 | 3.78 Comm | 0.031348 | 0.031348 | 0.031348 | 0.0 | 6.91 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.14 Other | | 0.04647 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876385 -392.94761 -392.94761 195.59709 69.883256 -80.196372 597.10438 -392.94761 0 876400 -392.95169 -392.95169 -44.283549 7.0856678 -45.064387 -94.871929 -392.95169 0 876500 -392.9524 -392.9524 -10.128214 -8.0142251 -19.236781 -3.1336364 -392.9524 0 876600 -392.95247 -392.95247 2.7553239 6.5242993 0.4740813 1.2675912 -392.95247 0 876700 -392.95247 -392.95247 -0.16993404 0.35431201 0.46702917 -1.3311433 -392.95247 0 876800 -392.95247 -392.95247 0.23667307 0.23747792 0.1367917 0.33574958 -392.95247 0 876900 -392.95247 -392.95247 0.0046221861 -0.0053043486 0.0097664392 0.0094044676 -392.95247 0 876918 -392.95247 -392.95247 -0.00059605206 -0.00057449403 -0.00078258914 -0.00043107301 -392.95247 0 Loop time of 0.3282 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.947606147 -392.952471887 -392.952471887 Force two-norm initial, final = 0.76327 1.64602e-06 Force max component initial, final = 0.718285 9.41811e-07 Final line search alpha, max atom move = 1 9.41811e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2538 | 0.2538 | 0.2538 | 0.0 | 77.33 Neigh | 0.030766 | 0.030766 | 0.030766 | 0.0 | 9.37 Comm | 0.011907 | 0.011907 | 0.011907 | 0.0 | 3.63 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.13 Other | | 0.03121 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876918 -392.86575 -392.86575 236.24284 52.097853 -40.028316 696.65899 -392.86575 0 877000 -392.87191 -392.87191 -3.0711692 -3.0523058 -1.4931571 -4.6680447 -392.87191 0 877100 -392.87195 -392.87195 -2.1109811 -2.016727 -2.1463568 -2.1698597 -392.87195 0 877200 -392.87195 -392.87195 0.70303865 0.88336819 0.57337438 0.65237337 -392.87195 0 877300 -392.87195 -392.87195 -0.062706411 -0.25727588 0.050355838 0.018800813 -392.87195 0 877400 -392.87195 -392.87195 -0.038332396 0.048637694 0.05514076 -0.21877564 -392.87195 0 877500 -392.87195 -392.87195 -0.025667735 -0.08913888 -0.042885958 0.055021632 -392.87195 0 877600 -392.87195 -392.87195 -0.0097528586 -0.0047066102 -0.034515298 0.0099633328 -392.87195 0 877700 -392.87195 -392.87195 1.8768399e-05 0.00015639843 -0.00012235746 2.226423e-05 -392.87195 0 877769 -392.87195 -392.87195 -5.0996619e-08 9.1343833e-08 -2.1152433e-07 -3.2809361e-08 -392.87195 0 Loop time of 0.497399 on 1 procs for 851 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 = -392.865748215 -392.871947446 -392.871947446 Force two-norm initial, final = 0.879303 3.20619e-09 Force max component initial, final = 0.838298 7.0595e-10 Final line search alpha, max atom move = 1 7.0595e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40845 | 0.40845 | 0.40845 | 0.0 | 82.12 Neigh | 0.02093 | 0.02093 | 0.02093 | 0.0 | 4.21 Comm | 0.016902 | 0.016902 | 0.016902 | 0.0 | 3.40 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.14 Other | | 0.0503 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877769 -392.78452 -392.78452 245.33277 18.727244 -17.10826 734.37934 -392.78452 0 877800 -392.79064 -392.79064 19.036838 53.396934 3.6041978 0.10938196 -392.79064 0 877900 -392.79112 -392.79112 -0.013192625 -3.7571726 7.3662786 -3.6486839 -392.79112 0 878000 -392.79113 -392.79113 -0.40072504 0.28741688 -1.1795098 -0.31008216 -392.79113 0 878100 -392.79113 -392.79113 -0.10980666 0.34158398 -1.0098495 0.33884549 -392.79113 0 878200 -392.79113 -392.79113 0.045404383 0.067127391 0.045125135 0.023960622 -392.79113 0 878300 -392.79113 -392.79113 0.00019860786 0.0010168003 0.00057195574 -0.00099293248 -392.79113 0 878400 -392.79113 -392.79113 0.00089617178 -0.00094850871 -0.0032334616 0.0068704856 -392.79113 0 878440 -392.79113 -392.79113 -0.00065803906 -0.0004219926 -0.00036160031 -0.0011905243 -392.79113 0 Loop time of 0.401409 on 1 procs for 671 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 = -392.784522013 -392.791128838 -392.791128838 Force two-norm initial, final = 0.922284 1.60722e-06 Force max component initial, final = 0.884016 1.43284e-06 Final line search alpha, max atom move = 1 1.43284e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3156 | 0.3156 | 0.3156 | 0.0 | 78.62 Neigh | 0.032261 | 0.032261 | 0.032261 | 0.0 | 8.04 Comm | 0.014295 | 0.014295 | 0.014295 | 0.0 | 3.56 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.04 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.13 Other | | 0.03859 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 107 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878440 -392.70741 -392.70741 233.24761 -23.071271 -2.0179519 724.83205 -392.70741 0 878500 -392.71357 -392.71357 3.6538463 9.8396607 6.878296 -5.7564178 -392.71357 0 878600 -392.71369 -392.71369 -2.9230214 -5.00902 3.8890002 -7.6490445 -392.71369 0 878700 -392.71369 -392.71369 -0.44120675 0.077536761 -0.9628926 -0.4382644 -392.71369 0 878800 -392.71369 -392.71369 0.1686546 0.14616993 0.1925242 0.16726968 -392.71369 0 878900 -392.71369 -392.71369 -0.0013562067 -0.0002327367 -0.0002116689 -0.0036242144 -392.71369 0 879000 -392.71369 -392.71369 -0.00021519029 -0.00010027197 -0.00046751363 -7.7785288e-05 -392.71369 0 879028 -392.71369 -392.71369 2.267194e-06 1.8941666e-06 2.9659582e-05 -2.4752167e-05 -392.71369 0 Loop time of 0.354599 on 1 procs for 588 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 = -392.707413944 -392.713693276 -392.713693276 Force two-norm initial, final = 0.909166 6.73215e-08 Force max component initial, final = 0.872871 3.57309e-08 Final line search alpha, max atom move = 1 3.57309e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28005 | 0.28005 | 0.28005 | 0.0 | 78.98 Neigh | 0.026498 | 0.026498 | 0.026498 | 0.0 | 7.47 Comm | 0.012605 | 0.012605 | 0.012605 | 0.0 | 3.55 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.14 Other | | 0.03486 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879028 -392.63649 -392.63649 216.81076 -49.35445 14.457468 685.32926 -392.63649 0 879100 -392.64193 -392.64193 -120.25326 -104.75059 -80.369464 -175.63971 -392.64193 0 879200 -392.64203 -392.64203 -1.8906894 -0.75038438 -2.6465128 -2.2751711 -392.64203 0 879300 -392.64203 -392.64203 0.2895761 0.42008999 0.26788136 0.18075695 -392.64203 0 879370 -392.64203 -392.64203 0.008808189 0.012147827 0.0067285538 0.0075481865 -392.64203 0 Loop time of 0.218256 on 1 procs for 342 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.636490792 -392.642034013 -392.642034013 Force two-norm initial, final = 0.860679 2.32126e-05 Force max component initial, final = 0.825629 1.46432e-05 Final line search alpha, max atom move = 1 1.46432e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16343 | 0.16343 | 0.16343 | 0.0 | 74.88 Neigh | 0.026339 | 0.026339 | 0.026339 | 0.0 | 12.07 Comm | 0.0081279 | 0.0081279 | 0.0081279 | 0.0 | 3.72 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.11 Other | | 0.02008 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 91 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879370 -392.64849 -392.64849 -1.7472309 -0.43539403 37.205906 -42.012205 -392.64849 0 879400 -392.64851 -392.64851 -0.67128533 -2.8881071 0.074527726 0.79972342 -392.64851 0 879500 -392.64851 -392.64851 -2.073397 -1.6448145 -2.9888185 -1.5865579 -392.64851 0 879600 -392.64851 -392.64851 0.064509428 -0.063684475 0.34759324 -0.090380484 -392.64851 0 879700 -392.64851 -392.64851 -0.096875008 -0.15938905 -0.0038577237 -0.12737825 -392.64851 0 879800 -392.64851 -392.64851 0.0002749107 -0.0089842571 0.014043786 -0.0042347968 -392.64851 0 879839 -392.64851 -392.64851 -0.00010795266 0.0003466962 0.0011276511 -0.0017982052 -392.64851 0 Loop time of 0.269272 on 1 procs for 469 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.648489747 -392.64851374 -392.64851374 Force two-norm initial, final = 0.0691476 3.5182e-06 Force max component initial, final = 0.0506326 2.16725e-06 Final line search alpha, max atom move = 1 2.16725e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22835 | 0.22835 | 0.22835 | 0.0 | 84.80 Neigh | 0.0032909 | 0.0032909 | 0.0032909 | 0.0 | 1.22 Comm | 0.0088277 | 0.0088277 | 0.0088277 | 0.0 | 3.28 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.14 Other | | 0.02834 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879839 -392.58053 -392.58053 196.13874 -56.226722 25.451798 619.19114 -392.58053 0 879900 -392.5849 -392.5849 10.584882 8.9430499 11.191211 11.620385 -392.5849 0 880000 -392.58499 -392.58499 -0.17772365 -0.29222908 -0.65889576 0.4179539 -392.58499 0 880100 -392.585 -392.585 -0.17846913 0.15033283 -0.89025745 0.20451724 -392.585 0 880200 -392.585 -392.585 0.15724914 -2.8773402 0.86172811 2.4873595 -392.585 0 880300 -392.585 -392.585 0.013514515 0.027782519 -0.097078566 0.10983959 -392.585 0 880400 -392.585 -392.585 0.019191135 0.015677562 0.022466569 0.019429273 -392.585 0 880500 -392.585 -392.585 0.0017355208 0.0024526616 0.001653827 0.0011000739 -392.585 0 880600 -392.585 -392.585 -8.9307274e-05 -5.9170577e-05 -4.9340245e-05 -0.000159411 -392.585 0 880700 -392.585 -392.585 -1.9853561e-07 -2.773574e-07 -8.7633837e-07 5.5808894e-07 -392.585 0 880800 -392.585 -392.585 -7.3854622e-09 2.3637994e-08 -1.0003297e-08 -3.5791084e-08 -392.585 0 880836 -392.585 -392.585 -1.2977264e-08 -1.5893249e-08 -5.162912e-09 -1.7875631e-08 -392.585 0 Loop time of 0.565123 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.58053173 -392.584996477 -392.584996477 Force two-norm initial, final = 0.778653 2.97132e-11 Force max component initial, final = 0.746234 2.15409e-11 Final line search alpha, max atom move = 1 2.15409e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46905 | 0.46905 | 0.46905 | 0.0 | 83.00 Neigh | 0.019386 | 0.019386 | 0.019386 | 0.0 | 3.43 Comm | 0.01908 | 0.01908 | 0.01908 | 0.0 | 3.38 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.13 Other | | 0.05671 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880836 -392.5259 -392.5259 156.46931 -83.956512 34.546934 518.81752 -392.5259 0 880900 -392.529 -392.529 -3.4579208 1.0788707 -12.839596 1.3869633 -392.529 0 881000 -392.52907 -392.52907 -5.6325615 -13.14442 -4.2034778 0.45021283 -392.52907 0 881100 -392.52907 -392.52907 -1.3938485 -0.73530375 -2.1780478 -1.2681941 -392.52907 0 881200 -392.52907 -392.52907 -0.048065096 0.004993837 -0.062615721 -0.086573405 -392.52907 0 881300 -392.52907 -392.52907 0.0040056291 0.016805204 -0.014756204 0.0099678882 -392.52907 0 881400 -392.52907 -392.52907 0.00044220549 0.0042842843 -0.0041937712 0.0012361034 -392.52907 0 881500 -392.52907 -392.52907 0.00091493539 0.00083742901 0.0024071714 -0.00049979428 -392.52907 0 881600 -392.52907 -392.52907 0.00028785436 0.00056622325 2.817399e-05 0.00026916584 -392.52907 0 881700 -392.52907 -392.52907 3.5657649e-06 1.2576263e-05 -5.7079673e-06 3.8289988e-06 -392.52907 0 881766 -392.52907 -392.52907 1.0987368e-08 1.0957568e-08 1.1599532e-08 1.0405004e-08 -392.52907 0 Loop time of 0.539388 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.525897249 -392.529074623 -392.529074623 Force two-norm initial, final = 0.659483 4.04243e-11 Force max component initial, final = 0.62549 1.39874e-11 Final line search alpha, max atom move = 1 1.39874e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43533 | 0.43533 | 0.43533 | 0.0 | 80.71 Neigh | 0.031705 | 0.031705 | 0.031705 | 0.0 | 5.88 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 3.48 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.14 Other | | 0.0527 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881766 -392.47837 -392.47837 130.28793 -72.530789 36.956595 426.43799 -392.47837 0 881800 -392.48046 -392.48046 2.7765052 12.537316 -48.811483 44.603683 -392.48046 0 881900 -392.48059 -392.48059 6.3443301 3.585789 8.3456921 7.1015091 -392.48059 0 882000 -392.48059 -392.48059 0.036139595 0.043243947 0.042089206 0.023085633 -392.48059 0 882075 -392.48059 -392.48059 -0.016682879 0.0072265424 -0.033490792 -0.023784386 -392.48059 0 Loop time of 0.218662 on 1 procs for 309 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.478366676 -392.480587381 -392.480587381 Force two-norm initial, final = 0.544434 5.06153e-05 Force max component initial, final = 0.514265 4.03955e-05 Final line search alpha, max atom move = 1 4.03955e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16441 | 0.16441 | 0.16441 | 0.0 | 75.19 Neigh | 0.024401 | 0.024401 | 0.024401 | 0.0 | 11.16 Comm | 0.0080829 | 0.0080829 | 0.0080829 | 0.0 | 3.70 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.13 Other | | 0.02141 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882075 -392.43934 -392.43934 120.01189 -24.892545 33.303344 351.62486 -392.43934 0 882100 -392.44077 -392.44077 5.326473 17.249501 -4.2471886 2.9771068 -392.44077 0 882200 -392.44089 -392.44089 0.022236493 1.6314246 -0.7261765 -0.83853864 -392.44089 0 882300 -392.44089 -392.44089 -0.26816793 -0.0019494665 -0.34600534 -0.45654898 -392.44089 0 882400 -392.44089 -392.44089 0.043685972 0.041433075 0.072509985 0.017114855 -392.44089 0 882500 -392.44089 -392.44089 4.9472309e-07 -1.6146955e-05 -1.7513152e-05 3.5144276e-05 -392.44089 0 882600 -392.44089 -392.44089 4.1837682e-09 -1.7377245e-07 -3.1174095e-07 4.980647e-07 -392.44089 0 882687 -392.44089 -392.44089 2.7213379e-08 6.2392277e-08 8.8364395e-09 1.041142e-08 -392.44089 0 Loop time of 0.363557 on 1 procs for 612 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.439339654 -392.440888566 -392.440888566 Force two-norm initial, final = 0.44471 7.73517e-11 Force max component initial, final = 0.424149 7.52828e-11 Final line search alpha, max atom move = 1 7.52828e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30102 | 0.30102 | 0.30102 | 0.0 | 82.80 Neigh | 0.012598 | 0.012598 | 0.012598 | 0.0 | 3.47 Comm | 0.012256 | 0.012256 | 0.012256 | 0.0 | 3.37 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.13 Other | | 0.0371 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13112 ave 13112 max 13112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13112 Ave neighs/atom = 113.034 Neighbor list builds = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882687 -392.41022 -392.41022 104.5383 10.640084 28.812357 274.16246 -392.41022 0 882700 -392.41106 -392.41106 56.61187 80.16248 35.936954 53.736177 -392.41106 0 882800 -392.41119 -392.41119 -0.05752895 -0.19852104 0.037190237 -0.01125605 -392.41119 0 882900 -392.41119 -392.41119 0.17721213 0.064376106 0.15243274 0.31482753 -392.41119 0 883000 -392.41119 -392.41119 0.082308679 0.020196748 -0.022751066 0.24948036 -392.41119 0 883100 -392.41119 -392.41119 0.086010596 0.061191167 0.14564656 0.051194057 -392.41119 0 883183 -392.41119 -392.41119 -0.0013239795 -0.0030968962 -3.7616152e-05 -0.00083742612 -392.41119 0 Loop time of 0.288816 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.410224873 -392.411187008 -392.411187008 Force two-norm initial, final = 0.346511 3.90115e-06 Force max component initial, final = 0.330786 3.7373e-06 Final line search alpha, max atom move = 1 3.7373e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23455 | 0.23455 | 0.23455 | 0.0 | 81.21 Neigh | 0.01539 | 0.01539 | 0.01539 | 0.0 | 5.33 Comm | 0.0099907 | 0.0099907 | 0.0099907 | 0.0 | 3.46 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.14 Other | | 0.02841 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13102 ave 13102 max 13102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13102 Ave neighs/atom = 112.948 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883183 -392.3913 -392.3913 78.072879 20.582881 24.038212 189.59754 -392.3913 0 883200 -392.39171 -392.39171 8.9961536 3.5864801 16.480286 6.9216952 -392.39171 0 883300 -392.39177 -392.39177 0.18164671 0.037271614 0.4413661 0.066302421 -392.39177 0 883400 -392.39177 -392.39177 0.19503604 0.51263031 0.2579652 -0.18548741 -392.39177 0 883500 -392.39177 -392.39177 0.034449988 -0.05430485 0.090178477 0.067476339 -392.39177 0 883600 -392.39177 -392.39177 0.0074435555 -0.017983576 0.026923477 0.013390765 -392.39177 0 883700 -392.39177 -392.39177 0.0018850207 0.002764554 0.0018981689 0.00099233909 -392.39177 0 883787 -392.39177 -392.39177 -0.00073545431 -0.00036233435 -0.0011243562 -0.0007196724 -392.39177 0 Loop time of 0.338816 on 1 procs for 604 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.391302592 -392.391771551 -392.391771551 Force two-norm initial, final = 0.241223 1.67427e-06 Force max component initial, final = 0.228802 1.35704e-06 Final line search alpha, max atom move = 1 1.35704e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28138 | 0.28138 | 0.28138 | 0.0 | 83.05 Neigh | 0.011807 | 0.011807 | 0.011807 | 0.0 | 3.48 Comm | 0.011271 | 0.011271 | 0.011271 | 0.0 | 3.33 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.04 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.14 Other | | 0.03376 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13097 ave 13097 max 13097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13097 Ave neighs/atom = 112.905 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883787 -392.38197 -392.38197 40.036165 7.8402285 14.352005 97.91626 -392.38197 0 883800 -392.38208 -392.38208 14.426683 10.666802 12.010057 20.603189 -392.38208 0 883900 -392.3821 -392.3821 -0.19833893 -0.11544092 -0.33917843 -0.14039745 -392.3821 0 884000 -392.3821 -392.3821 -0.0031087278 -0.023496572 0.0239527 -0.0097823114 -392.3821 0 884100 -392.3821 -392.3821 -0.0030465142 -0.0013261814 -0.0037827303 -0.0040306308 -392.3821 0 884200 -392.3821 -392.3821 -0.00013926741 -0.00011778105 -0.00016504683 -0.00013497435 -392.3821 0 884300 -392.3821 -392.3821 -1.2754004e-08 7.5033424e-09 1.2399469e-07 -1.6976005e-07 -392.3821 0 884328 -392.3821 -392.3821 -2.3777386e-09 6.5459979e-10 -2.6119672e-09 -5.1758484e-09 -392.3821 0 Loop time of 0.318645 on 1 procs for 541 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 = -392.381970515 -392.382101152 -392.382101152 Force two-norm initial, final = 0.12467 1.94414e-11 Force max component initial, final = 0.118181 6.2471e-12 Final line search alpha, max atom move = 1 6.2471e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26915 | 0.26915 | 0.26915 | 0.0 | 84.47 Neigh | 0.0052419 | 0.0052419 | 0.0052419 | 0.0 | 1.65 Comm | 0.01042 | 0.01042 | 0.01042 | 0.0 | 3.27 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.14 Other | | 0.03326 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884328 -392.38151 -392.38151 2.6771084 2.4825542 -1.7739637 7.3227348 -392.38151 0 884400 -392.38151 -392.38151 -0.10630094 -0.16183503 -0.11045042 -0.046617378 -392.38151 0 884500 -392.38151 -392.38151 -0.40123758 -0.4699388 -0.66526244 -0.068511515 -392.38151 0 884600 -392.38151 -392.38151 -0.36324436 -0.22894856 -0.37238888 -0.48839564 -392.38151 0 884700 -392.38151 -392.38151 -0.059001064 -0.042901111 -0.071202427 -0.062899655 -392.38151 0 884800 -392.38151 -392.38151 3.7674403e-05 0.00051652628 -0.0015118062 0.0011083031 -392.38151 0 884803 -392.38151 -392.38151 -0.0013633842 -0.0013794379 -0.0012916371 -0.0014190775 -392.38151 0 Loop time of 0.276371 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.38150629 -392.381513222 -392.381513222 Force two-norm initial, final = 0.0125911 3.02344e-06 Force max component initial, final = 0.00883895 1.71291e-06 Final line search alpha, max atom move = 1 1.71291e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23572 | 0.23572 | 0.23572 | 0.0 | 85.29 Neigh | 0.002537 | 0.002537 | 0.002537 | 0.0 | 0.92 Comm | 0.0088897 | 0.0088897 | 0.0088897 | 0.0 | 3.22 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.13 Other | | 0.02878 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13097 ave 13097 max 13097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13097 Ave neighs/atom = 112.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884803 -392.3899 -392.3899 -33.62512 0.072601799 -18.172735 -82.775227 -392.3899 0 884900 -392.39 -392.39 0.26029906 0.67227786 0.50868609 -0.40006676 -392.39 0 885000 -392.39 -392.39 -0.32093416 -0.95610814 -0.18826153 0.18156718 -392.39 0 885100 -392.39 -392.39 -0.11969987 0.02879698 -0.024701199 -0.36319539 -392.39 0 885200 -392.39 -392.39 0.0021817421 -0.0086883286 0.0067326639 0.0085008909 -392.39 0 885300 -392.39 -392.39 -0.0015889164 -0.012516526 0.007949768 -0.00019999069 -392.39 0 885400 -392.39 -392.39 -0.00019898313 0.0018619356 -0.0016048953 -0.00085398964 -392.39 0 885500 -392.39 -392.39 -9.8298851e-06 -2.6718066e-05 -2.439531e-06 -3.3205874e-07 -392.39 0 885600 -392.39 -392.39 2.0908247e-10 -8.0120808e-10 3.9691615e-09 -2.540706e-09 -392.39 0 885633 -392.39 -392.39 -7.8694923e-09 -9.1148483e-09 -1.9087949e-08 4.5943203e-09 -392.39 0 Loop time of 0.490641 on 1 procs for 830 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 = -392.389901098 -392.390001536 -392.390001536 Force two-norm initial, final = 0.106526 2.63737e-11 Force max component initial, final = 0.0999149 2.30392e-11 Final line search alpha, max atom move = 1 2.30392e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41438 | 0.41438 | 0.41438 | 0.0 | 84.46 Neigh | 0.0085588 | 0.0085588 | 0.0085588 | 0.0 | 1.74 Comm | 0.015895 | 0.015895 | 0.015895 | 0.0 | 3.24 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.14 Other | | 0.05097 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13093 ave 13093 max 13093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13093 Ave neighs/atom = 112.871 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885633 -392.40785 -392.40785 -72.906526 -14.64069 -28.204748 -175.87414 -392.40785 0 885700 -392.40826 -392.40826 -2.1209243 -4.6573233 -1.6022052 -0.10324446 -392.40826 0 885800 -392.40826 -392.40826 0.084909983 0.21080736 0.12391124 -0.079988652 -392.40826 0 885900 -392.40826 -392.40826 0.0167786 0.16735529 -0.01306087 -0.10395862 -392.40826 0 886000 -392.40826 -392.40826 0.080727316 0.071243182 0.088079108 0.082859657 -392.40826 0 886079 -392.40826 -392.40826 -0.0031657018 -0.00376155 -0.00253686 -0.0031986954 -392.40826 0 Loop time of 0.269705 on 1 procs for 446 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 = -392.407846647 -392.408264236 -392.408264236 Force two-norm initial, final = 0.223928 6.7714e-06 Force max component initial, final = 0.212277 4.53945e-06 Final line search alpha, max atom move = 1 4.53945e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21722 | 0.21722 | 0.21722 | 0.0 | 80.54 Neigh | 0.0167 | 0.0167 | 0.0167 | 0.0 | 6.19 Comm | 0.0092499 | 0.0092499 | 0.0092499 | 0.0 | 3.43 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.13 Other | | 0.02612 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13101 ave 13101 max 13101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13101 Ave neighs/atom = 112.94 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886079 -392.43612 -392.43612 -102.19033 -10.699981 -33.115355 -262.75564 -392.43612 0 886100 -392.43691 -392.43691 -0.86795819 -8.0333583 -28.112289 33.541773 -392.43691 0 886200 -392.43702 -392.43702 -9.0515713 -11.241761 -16.037655 0.1247019 -392.43702 0 886300 -392.43703 -392.43703 0.044223281 0.11167874 -0.1203778 0.14136891 -392.43703 0 886400 -392.43703 -392.43703 0.00091096813 0.0017658332 0.0012691266 -0.00030205545 -392.43703 0 886450 -392.43703 -392.43703 3.563956e-05 -4.7414625e-05 0.00010940339 4.4929918e-05 -392.43703 0 Loop time of 0.232078 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 = -392.436118687 -392.437026814 -392.437026814 Force two-norm initial, final = 0.331908 1.03085e-06 Force max component initial, final = 0.317095 1.97141e-07 Final line search alpha, max atom move = 1 1.97141e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17534 | 0.17534 | 0.17534 | 0.0 | 75.55 Neigh | 0.027097 | 0.027097 | 0.027097 | 0.0 | 11.68 Comm | 0.0085595 | 0.0085595 | 0.0085595 | 0.0 | 3.69 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.11 Other | | 0.02075 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13110 Ave neighs/atom = 113.017 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886450 -392.47475 -392.47475 -119.62317 18.248367 -36.564153 -340.55372 -392.47475 0 886500 -392.4762 -392.4762 -1.6101827 -8.0121484 1.0669807 2.1146197 -392.4762 0 886600 -392.47625 -392.47625 -0.62423994 -0.77276272 -1.2592968 0.15933968 -392.47625 0 886700 -392.47625 -392.47625 -0.19966379 -0.027398675 -0.18573238 -0.38586031 -392.47625 0 886800 -392.47625 -392.47625 -0.29615657 -0.22086584 -0.57727774 -0.090326148 -392.47625 0 886900 -392.47625 -392.47625 -0.00045428861 0.0086315496 -0.0050396976 -0.0049547178 -392.47625 0 886919 -392.47625 -392.47625 0.033585996 0.017250408 0.036967579 0.04654 -392.47625 0 Loop time of 0.276143 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.474753753 -392.476248648 -392.476248648 Force two-norm initial, final = 0.429257 7.53129e-05 Force max component initial, final = 0.410898 5.61541e-05 Final line search alpha, max atom move = 1 5.61541e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22187 | 0.22187 | 0.22187 | 0.0 | 80.35 Neigh | 0.018046 | 0.018046 | 0.018046 | 0.0 | 6.54 Comm | 0.0095425 | 0.0095425 | 0.0095425 | 0.0 | 3.46 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.12 Other | | 0.02628 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886919 -392.52278 -392.52278 -128.78959 63.672413 -40.714019 -409.32717 -392.52278 0 887000 -392.52487 -392.52487 9.1769517 21.526683 14.549878 -8.5457061 -392.52487 0 887100 -392.5249 -392.5249 -0.0060054957 0.14996913 0.84197236 -1.009958 -392.5249 0 887200 -392.5249 -392.5249 -0.29403601 -0.34125618 -0.1105292 -0.43032267 -392.5249 0 887300 -392.5249 -392.5249 0.0065603752 -0.017113066 -0.027087324 0.063881516 -392.5249 0 887400 -392.5249 -392.5249 -0.10002592 -0.12193538 -0.070965271 -0.1071771 -392.5249 0 887500 -392.5249 -392.5249 -0.063957464 -0.040079217 -0.084394093 -0.067399081 -392.5249 0 887600 -392.5249 -392.5249 0.03646967 0.034292225 0.043747438 0.031369346 -392.5249 0 887641 -392.5249 -392.5249 -0.0018164899 0.0037762101 -0.0076698198 -0.00155586 -392.5249 0 Loop time of 0.420408 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.522776333 -392.524902748 -392.524902748 Force two-norm initial, final = 0.520268 2.42993e-05 Force max component initial, final = 0.493761 9.25023e-06 Final line search alpha, max atom move = 1 9.25023e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34202 | 0.34202 | 0.34202 | 0.0 | 81.35 Neigh | 0.023167 | 0.023167 | 0.023167 | 0.0 | 5.51 Comm | 0.014346 | 0.014346 | 0.014346 | 0.0 | 3.41 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.13 Other | | 0.04023 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887641 -392.57862 -392.57862 -142.97757 88.257008 -40.197883 -476.99184 -392.57862 0 887700 -392.58141 -392.58141 14.12467 12.305733 23.085606 6.9826707 -392.58141 0 887800 -392.58148 -392.58148 0.5606856 0.43037992 0.60675121 0.64492567 -392.58148 0 887900 -392.58148 -392.58148 0.93697467 0.37934046 1.6598225 0.7717611 -392.58148 0 888000 -392.58148 -392.58148 0.01250453 -0.066275504 0.14627547 -0.042486372 -392.58148 0 888100 -392.58148 -392.58148 0.0192826 0.021603038 0.11042807 -0.074183312 -392.58148 0 888200 -392.58148 -392.58148 0.00029991038 0.015937492 -0.076853809 0.061816048 -392.58148 0 888300 -392.58148 -392.58148 -0.003529793 -0.025717316 -0.039801629 0.054929566 -392.58148 0 888400 -392.58148 -392.58148 0.0015901331 0.0016468042 0.0015200423 0.0016035528 -392.58148 0 888500 -392.58148 -392.58148 -1.9274548e-06 -8.7153389e-05 8.8269532e-05 -6.8985068e-06 -392.58148 0 888600 -392.58148 -392.58148 1.010467e-08 -1.4691467e-07 1.7309262e-07 4.1360578e-09 -392.58148 0 888700 -392.58148 -392.58148 4.0317256e-08 3.4819322e-08 3.7772396e-08 4.8360051e-08 -392.58148 0 888706 -392.58148 -392.58148 -2.817825e-09 -2.1536857e-09 -3.1136661e-09 -3.1861233e-09 -392.58148 0 Loop time of 0.616546 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.578617286 -392.581484232 -392.581484232 Force two-norm initial, final = 0.607918 7.53677e-12 Force max component initial, final = 0.575238 3.84271e-12 Final line search alpha, max atom move = 1 3.84271e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50832 | 0.50832 | 0.50832 | 0.0 | 82.45 Neigh | 0.026802 | 0.026802 | 0.026802 | 0.0 | 4.35 Comm | 0.02053 | 0.02053 | 0.02053 | 0.0 | 3.33 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.12 Other | | 0.05994 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888706 -392.6418 -392.6418 -179.77102 56.037539 -33.592275 -561.75831 -392.6418 0 888800 -392.64568 -392.64568 -14.241487 -20.744019 -18.173054 -3.807387 -392.64568 0 888900 -392.64572 -392.64572 1.7143044 -2.5839085 -1.524871 9.2516926 -392.64572 0 889000 -392.64572 -392.64572 -0.10809952 -0.087925287 -0.13236215 -0.10401112 -392.64572 0 889100 -392.64572 -392.64572 0.0004063714 -0.0079835642 -0.0093119539 0.018514632 -392.64572 0 889200 -392.64572 -392.64572 -0.00061990744 0.002735613 -0.00047209073 -0.0041232446 -392.64572 0 889300 -392.64572 -392.64572 -0.0012789455 -0.0012320634 -0.0016367374 -0.00096803569 -392.64572 0 889400 -392.64572 -392.64572 2.6066984e-05 7.4886066e-05 -0.00073405377 0.00073736866 -392.64572 0 889500 -392.64572 -392.64572 1.5366019e-07 3.3390668e-07 2.152609e-07 -8.8187025e-08 -392.64572 0 889511 -392.64572 -392.64572 -3.1199118e-08 -2.7771822e-08 -2.1872558e-08 -4.3952973e-08 -392.64572 0 Loop time of 0.484337 on 1 procs for 805 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.641798474 -392.645720877 -392.645720877 Force two-norm initial, final = 0.706123 8.59175e-11 Force max component initial, final = 0.677277 5.29966e-11 Final line search alpha, max atom move = 1 5.29966e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38835 | 0.38835 | 0.38835 | 0.0 | 80.18 Neigh | 0.032503 | 0.032503 | 0.032503 | 0.0 | 6.71 Comm | 0.016624 | 0.016624 | 0.016624 | 0.0 | 3.43 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.12 Other | | 0.04612 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889511 -392.71263 -392.71263 -208.35069 38.708383 -22.492808 -641.26765 -392.71263 0 889600 -392.71762 -392.71762 -9.7830383 -23.728489 -6.7037186 1.0830923 -392.71762 0 889700 -392.71763 -392.71763 -0.29606314 -0.071767392 0.51589927 -1.3323213 -392.71763 0 889800 -392.71763 -392.71763 -0.16890646 -0.21512919 0.41470029 -0.70629048 -392.71763 0 889900 -392.71763 -392.71763 0.47742928 0.20454149 0.49486462 0.73288174 -392.71763 0 890000 -392.71763 -392.71763 -0.057978287 -0.057802835 -0.056462188 -0.059669837 -392.71763 0 890100 -392.71763 -392.71763 -0.0010920191 -0.0013450041 -0.0051050248 0.0031739716 -392.71763 0 890200 -392.71763 -392.71763 -7.8324985e-05 -4.9990243e-05 -0.00011631308 -6.867163e-05 -392.71763 0 890300 -392.71763 -392.71763 3.1884582e-07 4.7187785e-08 5.9526059e-07 3.1408909e-07 -392.71763 0 890317 -392.71763 -392.71763 -9.5767542e-08 -9.2178577e-08 -7.2219358e-08 -1.2290469e-07 -392.71763 0 Loop time of 0.463533 on 1 procs for 806 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.7126281 -392.717631454 -392.717631454 Force two-norm initial, final = 0.801285 2.04735e-10 Force max component initial, final = 0.772882 1.48149e-10 Final line search alpha, max atom move = 1 1.48149e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38777 | 0.38777 | 0.38777 | 0.0 | 83.66 Neigh | 0.014296 | 0.014296 | 0.014296 | 0.0 | 3.08 Comm | 0.015232 | 0.015232 | 0.015232 | 0.0 | 3.29 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.14 Other | | 0.04546 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890317 -392.79043 -392.79043 -234.65173 11.584682 -12.849381 -702.6905 -392.79043 0 890400 -392.79623 -392.79623 9.5090469 11.317433 18.624724 -1.4150156 -392.79623 0 890500 -392.79642 -392.79642 0.57456515 0.74337563 0.56093582 0.41938401 -392.79642 0 890600 -392.79642 -392.79642 0.51076713 0.036234954 0.72554939 0.77051704 -392.79642 0 890700 -392.79642 -392.79642 -0.057212967 -0.016291284 -0.099820636 -0.05552698 -392.79642 0 890800 -392.79642 -392.79642 -0.17053351 -0.12272049 -0.23636133 -0.1525187 -392.79642 0 890900 -392.79642 -392.79642 -0.085512357 -0.15854458 -0.0489096 -0.049082891 -392.79642 0 891000 -392.79642 -392.79642 -0.08171307 -0.034534488 -0.16842615 -0.042178573 -392.79642 0 891100 -392.79642 -392.79642 0.0036471816 -0.0052518461 -0.013927935 0.030121326 -392.79642 0 891200 -392.79642 -392.79642 -0.0013744129 -0.003665522 0.0037999779 -0.0042576945 -392.79642 0 891286 -392.79642 -392.79642 -1.3985832e-06 3.1484632e-05 4.6907393e-06 -4.0371121e-05 -392.79642 0 Loop time of 0.572394 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.790428661 -392.796423324 -392.796423324 Force two-norm initial, final = 0.875272 6.32634e-08 Force max component initial, final = 0.846595 4.86469e-08 Final line search alpha, max atom move = 1 4.86469e-08 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46856 | 0.46856 | 0.46856 | 0.0 | 81.86 Neigh | 0.028201 | 0.028201 | 0.028201 | 0.0 | 4.93 Comm | 0.019188 | 0.019188 | 0.019188 | 0.0 | 3.35 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.13 Other | | 0.05556 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891286 -392.87368 -392.87368 -248.38428 -18.331603 -2.6702557 -724.15098 -392.87368 0 891300 -392.87904 -392.87904 10.422068 60.281899 19.893384 -48.909078 -392.87904 0 891400 -392.88009 -392.88009 -7.9352479 -18.310359 -2.1037837 -3.3916011 -392.88009 0 891500 -392.88014 -392.88014 -0.68954746 -1.0300907 -0.5970861 -0.44146554 -392.88014 0 891600 -392.88014 -392.88014 -0.0942391 0.42116 -0.49889262 -0.20498467 -392.88014 0 891700 -392.88014 -392.88014 0.0058316215 0.0016473708 0.0031648936 0.0126826 -392.88014 0 891800 -392.88014 -392.88014 0.0037793278 0.0035038112 0.0046797737 0.0031543984 -392.88014 0 891900 -392.88014 -392.88014 -6.5716626e-08 1.4949089e-07 -9.6373689e-07 6.1709613e-07 -392.88014 0 892000 -392.88014 -392.88014 -2.2183813e-08 -3.9434438e-07 9.7599837e-08 2.301931e-07 -392.88014 0 892073 -392.88014 -392.88014 5.3671564e-09 5.0974729e-09 7.2140587e-09 3.7899375e-09 -392.88014 0 Loop time of 0.502881 on 1 procs for 787 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.873677865 -392.880143205 -392.880143205 Force two-norm initial, final = 0.902203 1.67471e-11 Force max component initial, final = 0.87209 8.68406e-12 Final line search alpha, max atom move = 1 8.68406e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40061 | 0.40061 | 0.40061 | 0.0 | 79.66 Neigh | 0.034848 | 0.034848 | 0.034848 | 0.0 | 6.93 Comm | 0.017625 | 0.017625 | 0.017625 | 0.0 | 3.50 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.13 Other | | 0.04902 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892073 -392.95871 -392.95871 -243.82226 -47.541489 9.9805253 -693.90581 -392.95871 0 892100 -392.96425 -392.96425 27.991978 23.147028 60.543856 0.28505084 -392.96425 0 892200 -392.96473 -392.96473 -2.0781905 1.0141787 12.622788 -19.871538 -392.96473 0 892300 -392.96475 -392.96475 -0.79514238 -2.2216154 -0.73410506 0.57029331 -392.96475 0 892400 -392.96475 -392.96475 -0.41738925 -1.0789153 0.0025662497 -0.17581864 -392.96475 0 892500 -392.96475 -392.96475 -0.16524585 -0.24453326 -0.26824824 0.017043944 -392.96475 0 892600 -392.96475 -392.96475 -0.0033219852 -0.0028861538 -0.0027414098 -0.0043383919 -392.96475 0 892700 -392.96475 -392.96475 0.00056865739 0.00039193259 0.00082030896 0.00049373062 -392.96475 0 892800 -392.96475 -392.96475 3.9916195e-07 5.864429e-07 2.6927493e-07 3.4176802e-07 -392.96475 0 892814 -392.96475 -392.96475 -1.5977604e-08 -1.0094567e-08 -1.6412057e-08 -2.1426186e-08 -392.96475 0 Loop time of 0.450503 on 1 procs for 741 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.958707609 -392.964752197 -392.964752197 Force two-norm initial, final = 0.86747 2.42912e-10 Force max component initial, final = 0.835314 5.26035e-11 Final line search alpha, max atom move = 1 5.26035e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35636 | 0.35636 | 0.35636 | 0.0 | 79.10 Neigh | 0.03555 | 0.03555 | 0.03555 | 0.0 | 7.89 Comm | 0.015743 | 0.015743 | 0.015743 | 0.0 | 3.49 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.13 Other | | 0.04214 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892814 -393.039 -393.039 -203.46701 -62.972688 48.453589 -595.88192 -393.039 0 892900 -393.04359 -393.04359 7.4737663 13.526725 5.8365783 3.0579954 -393.04359 0 893000 -393.04364 -393.04364 0.86312175 2.8060365 1.3594334 -1.5761047 -393.04364 0 893100 -393.04364 -393.04364 -0.47114265 -0.24413656 -0.15767349 -1.0116179 -393.04364 0 893200 -393.04364 -393.04364 -0.044736901 -0.0181766 -0.044689547 -0.071344556 -393.04364 0 893300 -393.04364 -393.04364 -0.014837782 -0.024581843 -0.011597879 -0.0083336248 -393.04364 0 893400 -393.04364 -393.04364 -0.011707889 -0.017563438 0.0056302286 -0.023190456 -393.04364 0 893500 -393.04364 -393.04364 -0.0013396255 -0.035346651 0.019509602 0.011818173 -393.04364 0 893600 -393.04364 -393.04364 -0.0020236509 -0.0023404549 -0.0044184442 0.00068794626 -393.04364 0 893668 -393.04364 -393.04364 -7.7104079e-05 0.00018714932 4.5450058e-05 -0.00046391162 -393.04364 0 Loop time of 0.506335 on 1 procs for 854 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 = -393.03899866 -393.043637477 -393.043637477 Force two-norm initial, final = 0.751466 8.44205e-07 Force max component initial, final = 0.717039 5.58353e-07 Final line search alpha, max atom move = 1 5.58353e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41886 | 0.41886 | 0.41886 | 0.0 | 82.72 Neigh | 0.020115 | 0.020115 | 0.020115 | 0.0 | 3.97 Comm | 0.016799 | 0.016799 | 0.016799 | 0.0 | 3.32 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.13 Other | | 0.04978 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893668 -393.10615 -393.10615 -139.87777 -75.02671 102.59316 -447.19975 -393.10615 0 893700 -393.10874 -393.10874 6.5505024 23.91867 23.811616 -28.078779 -393.10874 0 893800 -393.10894 -393.10894 2.28384 0.33858083 -0.26282562 6.7757648 -393.10894 0 893900 -393.10894 -393.10894 0.84155016 -0.36571518 0.85347603 2.0368896 -393.10894 0 894000 -393.10895 -393.10895 1.5786822 1.5750108 1.2826778 1.878358 -393.10895 0 894100 -393.10895 -393.10895 -1.6965027 -1.5895356 -0.53619157 -2.9637808 -393.10895 0 894200 -393.10895 -393.10895 0.014695502 0.12320858 -0.056876959 -0.022245115 -393.10895 0 894300 -393.10895 -393.10895 -0.001934329 -0.0065339298 0.0085128728 -0.0077819301 -393.10895 0 894400 -393.10895 -393.10895 6.3161983e-06 0.00013736613 0.00016319545 -0.00028161299 -393.10895 0 894500 -393.10895 -393.10895 1.8433607e-07 1.3350783e-07 2.3100407e-07 1.884963e-07 -393.10895 0 894536 -393.10895 -393.10895 -2.7542312e-08 -2.9835981e-08 -4.0546924e-08 -1.2244031e-08 -393.10895 0 Loop time of 0.56519 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.106146845 -393.108946598 -393.108946598 Force two-norm initial, final = 0.58229 6.39712e-11 Force max component initial, final = 0.537966 4.87592e-11 Final line search alpha, max atom move = 1 4.87592e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45719 | 0.45719 | 0.45719 | 0.0 | 80.89 Neigh | 0.030609 | 0.030609 | 0.030609 | 0.0 | 5.42 Comm | 0.019416 | 0.019416 | 0.019416 | 0.0 | 3.44 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.13 Other | | 0.05708 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 93 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894536 -393.15331 -393.15331 -81.423995 -104.73732 151.46805 -291.00272 -393.15331 0 894600 -393.15456 -393.15456 9.6339706 5.8070097 6.3150391 16.779863 -393.15456 0 894700 -393.1546 -393.1546 -0.031895752 -0.22191283 -0.43804214 0.56426771 -393.1546 0 894800 -393.1546 -393.1546 -0.23909369 0.10247803 -0.16976681 -0.6499923 -393.1546 0 894900 -393.1546 -393.1546 0.43762502 0.78452178 0.82090302 -0.29254973 -393.1546 0 895000 -393.1546 -393.1546 -0.0020182672 -0.012851455 -0.01072733 0.017523984 -393.1546 0 895100 -393.1546 -393.1546 5.7033399e-06 6.5547494e-05 1.5276372e-05 -6.3713846e-05 -393.1546 0 895200 -393.1546 -393.1546 -5.2645316e-06 -5.1710385e-06 -9.7246723e-06 -8.9788407e-07 -393.1546 0 895300 -393.1546 -393.1546 8.0569746e-09 7.844101e-09 1.1559834e-08 4.7669893e-09 -393.1546 0 895320 -393.1546 -393.1546 1.0489593e-09 -6.183429e-09 1.1711562e-08 -2.3812555e-09 -393.1546 0 Loop time of 0.469105 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.153308079 -393.154595824 -393.154595824 Force two-norm initial, final = 0.428762 1.85379e-11 Force max component initial, final = 0.350001 1.40811e-11 Final line search alpha, max atom move = 1 1.40811e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3876 | 0.3876 | 0.3876 | 0.0 | 82.63 Neigh | 0.019241 | 0.019241 | 0.019241 | 0.0 | 4.10 Comm | 0.01564 | 0.01564 | 0.01564 | 0.0 | 3.33 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.04 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.13 Other | | 0.04584 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13866 ave 13866 max 13866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13866 Ave neighs/atom = 119.534 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895320 -393.17812 -393.17812 -36.598437 -146.63572 186.53361 -149.6932 -393.17812 0 895400 -393.17851 -393.17851 6.6247871 1.9803379 12.335327 5.5586961 -393.17851 0 895500 -393.17852 -393.17852 0.11713757 -0.50820903 1.0682957 -0.20867396 -393.17852 0 895600 -393.17852 -393.17852 0.27131814 -0.16113694 0.23169484 0.74339651 -393.17852 0 895700 -393.17852 -393.17852 -0.00032086087 -0.0019425567 -0.0043434703 0.0053234444 -393.17852 0 895800 -393.17852 -393.17852 -4.1017038e-05 -0.00012093118 -0.00012388989 0.00012176996 -393.17852 0 895900 -393.17852 -393.17852 -1.7880858e-08 -5.7507414e-08 1.1597922e-08 -7.7330832e-09 -393.17852 0 895998 -393.17852 -393.17852 -1.3019763e-08 -2.3207867e-08 -1.6832135e-08 9.807132e-10 -393.17852 0 Loop time of 0.402829 on 1 procs for 678 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 = -393.178122273 -393.178517295 -393.178517295 Force two-norm initial, final = 0.34233 3.69114e-11 Force max component initial, final = 0.224328 2.79143e-11 Final line search alpha, max atom move = 1 2.79143e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33319 | 0.33319 | 0.33319 | 0.0 | 82.71 Neigh | 0.015527 | 0.015527 | 0.015527 | 0.0 | 3.85 Comm | 0.013556 | 0.013556 | 0.013556 | 0.0 | 3.37 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.13 Other | | 0.03993 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13208 ave 13208 max 13208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13208 Ave neighs/atom = 113.862 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895998 -393.18183 -393.18183 8.7654245 -174.76806 211.66593 -10.601596 -393.18183 0 896000 -393.18189 -393.18189 -0.43109032 8.2580027 -14.320713 4.7694399 -393.18189 0 896100 -393.18191 -393.18191 0.16990296 -0.077737369 0.91940814 -0.3319619 -393.18191 0 896200 -393.18191 -393.18191 0.16790112 -0.93097139 0.61160057 0.82307418 -393.18191 0 896300 -393.18191 -393.18191 0.00094132756 -0.33133097 0.3116523 0.022502656 -393.18191 0 896400 -393.18191 -393.18191 -0.071493164 -0.041653047 -0.29757133 0.12474489 -393.18191 0 896500 -393.18191 -393.18191 -0.0025106578 -0.010090782 -0.014609662 0.01716847 -393.18191 0 896600 -393.18191 -393.18191 -0.00015486665 0.00073598927 -0.00052031247 -0.00068027674 -393.18191 0 896651 -393.18191 -393.18191 6.1349149e-05 3.3054004e-05 5.5360896e-05 9.5632546e-05 -393.18191 0 Loop time of 0.374991 on 1 procs for 653 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 = -393.181825144 -393.181914393 -393.181914393 Force two-norm initial, final = 0.330635 1.6997e-07 Force max component initial, final = 0.254541 1.15007e-07 Final line search alpha, max atom move = 1 1.15007e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31599 | 0.31599 | 0.31599 | 0.0 | 84.27 Neigh | 0.0084696 | 0.0084696 | 0.0084696 | 0.0 | 2.26 Comm | 0.012296 | 0.012296 | 0.012296 | 0.0 | 3.28 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.13 Other | | 0.03763 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896651 -393.16812 -393.16812 25.243993 -227.32915 206.44915 96.611974 -393.16812 0 896700 -393.16833 -393.16833 -0.88960053 -1.5733361 -2.3064806 1.2110151 -393.16833 0 896800 -393.16833 -393.16833 -0.071640471 -0.0059543754 0.31679308 -0.52576012 -393.16833 0 896855 -393.16833 -393.16833 0.029183774 0.027378532 0.038893036 0.021279754 -393.16833 0 Loop time of 0.120115 on 1 procs for 204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.168116068 -393.168331343 -393.168331343 Force two-norm initial, final = 0.388822 6.86316e-05 Force max component initial, final = 0.27338 4.67593e-05 Final line search alpha, max atom move = 1 4.67593e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09874 | 0.09874 | 0.09874 | 0.0 | 82.20 Neigh | 0.0054882 | 0.0054882 | 0.0054882 | 0.0 | 4.57 Comm | 0.0040348 | 0.0040348 | 0.0040348 | 0.0 | 3.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.13 Other | | 0.01166 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896855 -393.14172 -393.14172 35.071791 -256.74338 195.85729 166.10146 -393.14172 0 896900 -393.14216 -393.14216 -5.0254004 -7.2068962 -7.0465587 -0.82274623 -393.14216 0 897000 -393.14217 -393.14217 -0.76427294 -1.2149022 -0.26819758 -0.80971903 -393.14217 0 897100 -393.14217 -393.14217 0.021168482 0.014675255 -0.040345038 0.08917523 -393.14217 0 897200 -393.14217 -393.14217 -0.022144167 -0.018422093 -0.011028297 -0.036982111 -393.14217 0 897246 -393.14217 -393.14217 0.00012128234 -0.0019831819 -0.00052579818 0.0028728271 -393.14217 0 Loop time of 0.22349 on 1 procs for 391 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.141715449 -393.142174998 -393.142174998 Force two-norm initial, final = 0.441057 1.07926e-05 Force max component initial, final = 0.308761 3.45449e-06 Final line search alpha, max atom move = 1 3.45449e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18449 | 0.18449 | 0.18449 | 0.0 | 82.55 Neigh | 0.0094733 | 0.0094733 | 0.0094733 | 0.0 | 4.24 Comm | 0.0074785 | 0.0074785 | 0.0074785 | 0.0 | 3.35 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.12 Other | | 0.02172 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13189 ave 13189 max 13189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13189 Ave neighs/atom = 113.698 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897246 -393.1081 -393.1081 63.922486 -207.84569 183.88838 215.72477 -393.1081 0 897300 -393.10877 -393.10877 -4.020154 -2.5746743 -19.70916 10.223372 -393.10877 0 897400 -393.10878 -393.10878 -1.7317163 -3.2358907 -2.3795555 0.42029727 -393.10878 0 897500 -393.10878 -393.10878 -0.15094204 -0.39820419 0.30990801 -0.36452993 -393.10878 0 897600 -393.10878 -393.10878 -0.37873174 -0.32306661 -0.35824034 -0.45488827 -393.10878 0 897700 -393.10878 -393.10878 0.0061843206 0.0083810601 0.0028857381 0.0072861637 -393.10878 0 897800 -393.10878 -393.10878 0.0011884954 0.0013337687 0.0013891554 0.00084256228 -393.10878 0 897900 -393.10878 -393.10878 2.3286221e-05 8.8523124e-07 3.3590054e-05 3.5383379e-05 -393.10878 0 898000 -393.10878 -393.10878 1.2952402e-07 4.847913e-07 6.6799887e-07 -7.6421812e-07 -393.10878 0 898085 -393.10878 -393.10878 1.0383959e-08 1.1952933e-08 1.2239385e-08 6.9595588e-09 -393.10878 0 Loop time of 0.517899 on 1 procs for 839 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.10810415 -393.108781742 -393.108781742 Force two-norm initial, final = 0.430345 2.53236e-11 Force max component initial, final = 0.259442 1.47178e-11 Final line search alpha, max atom move = 1 1.47178e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43263 | 0.43263 | 0.43263 | 0.0 | 83.54 Neigh | 0.014189 | 0.014189 | 0.014189 | 0.0 | 2.74 Comm | 0.017357 | 0.017357 | 0.017357 | 0.0 | 3.35 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.14 Other | | 0.05287 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13181 ave 13181 max 13181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13181 Ave neighs/atom = 113.629 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898085 -393.07369 -393.07369 90.461871 -120.72855 163.7368 228.37737 -393.07369 0 898100 -393.07433 -393.07433 67.099153 48.474121 89.214051 63.609287 -393.07433 0 898200 -393.07443 -393.07443 2.7147659 4.3239558 -0.81383137 4.6341733 -393.07443 0 898300 -393.07443 -393.07443 -0.1091173 -0.063593131 -0.24336692 -0.020391846 -393.07443 0 898400 -393.07443 -393.07443 -0.00062348363 -0.0010214945 0.00043194465 -0.0012809011 -393.07443 0 898500 -393.07443 -393.07443 -2.8348008e-06 -2.7994967e-06 -2.9014167e-06 -2.803489e-06 -393.07443 0 898578 -393.07443 -393.07443 -2.9606362e-07 -2.6308355e-07 -2.696076e-07 -3.5549972e-07 -393.07443 0 Loop time of 0.279762 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.073687996 -393.074426712 -393.074426712 Force two-norm initial, final = 0.378173 6.27494e-10 Force max component initial, final = 0.27468 4.27552e-10 Final line search alpha, max atom move = 1 4.27552e-10 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23569 | 0.23569 | 0.23569 | 0.0 | 84.25 Neigh | 0.0064349 | 0.0064349 | 0.0064349 | 0.0 | 2.30 Comm | 0.0091274 | 0.0091274 | 0.0091274 | 0.0 | 3.26 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.16 Other | | 0.028 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12973 ave 12973 max 12973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12973 Ave neighs/atom = 111.836 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898578 -393.04352 -393.04352 92.597178 -55.808643 133.76274 199.83744 -393.04352 0 898600 -393.04407 -393.04407 -7.6321885 -28.478004 2.0546585 3.5267798 -393.04407 0 898700 -393.04411 -393.04411 -1.0591483 -1.4124803 -1.0389067 -0.72605801 -393.04411 0 898800 -393.04411 -393.04411 -0.012348894 -0.068843084 -0.053937575 0.085733979 -393.04411 0 898900 -393.04411 -393.04411 0.018841397 0.09023851 -0.013923475 -0.019790843 -393.04411 0 898959 -393.04411 -393.04411 -0.087570184 -0.095522311 -0.082063234 -0.085125007 -393.04411 0 Loop time of 0.220782 on 1 procs for 381 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.043518569 -393.044114936 -393.044114936 Force two-norm initial, final = 0.307715 0.000185215 Force max component initial, final = 0.240381 0.000114927 Final line search alpha, max atom move = 1 0.000114927 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18058 | 0.18058 | 0.18058 | 0.0 | 81.79 Neigh | 0.011257 | 0.011257 | 0.011257 | 0.0 | 5.10 Comm | 0.007484 | 0.007484 | 0.007484 | 0.0 | 3.39 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.12 Other | | 0.02114 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12945 ave 12945 max 12945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12945 Ave neighs/atom = 111.595 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898959 -393.02028 -393.02028 71.408891 -32.51872 97.119511 149.62588 -393.02028 0 899000 -393.02062 -393.02062 -2.7057993 -2.2128547 -4.6970288 -1.2075144 -393.02062 0 899100 -393.02064 -393.02064 1.094898 2.9131733 1.5637354 -1.1922149 -393.02064 0 899200 -393.02064 -393.02064 -0.063335928 0.42078301 -0.2028115 -0.40797929 -393.02064 0 899300 -393.02064 -393.02064 -0.20130132 -0.014332931 -0.23532013 -0.35425091 -393.02064 0 899400 -393.02064 -393.02064 0.01869441 0.019294655 0.082152357 -0.045363782 -393.02064 0 899500 -393.02064 -393.02064 0.0021113979 0.0039290649 -0.0015931088 0.0039982376 -393.02064 0 899600 -393.02064 -393.02064 -0.00073045257 -0.00069090107 -0.00066164213 -0.00083881449 -393.02064 0 899700 -393.02064 -393.02064 -1.4910003e-06 -2.0776975e-05 -1.3264842e-05 2.9568817e-05 -393.02064 0 899792 -393.02064 -393.02064 1.6213819e-08 4.0669617e-08 -1.5491006e-08 2.3462846e-08 -393.02064 0 Loop time of 0.487121 on 1 procs for 833 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 = -393.020280873 -393.020636872 -393.020636872 Force two-norm initial, final = 0.226975 6.11833e-11 Force max component initial, final = 0.180003 4.89339e-11 Final line search alpha, max atom move = 1 4.89339e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40527 | 0.40527 | 0.40527 | 0.0 | 83.20 Neigh | 0.016155 | 0.016155 | 0.016155 | 0.0 | 3.32 Comm | 0.016174 | 0.016174 | 0.016174 | 0.0 | 3.32 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.13 Other | | 0.04875 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12927 ave 12927 max 12927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12927 Ave neighs/atom = 111.44 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899792 -393.00473 -393.00473 36.462249 -37.170377 57.605664 88.951459 -393.00473 0 899800 -393.00484 -393.00484 7.0160595 7.5457989 -3.48302 16.985399 -393.00484 0 899900 -393.00486 -393.00486 -0.87741283 -1.0794831 -0.59500705 -0.95774835 -393.00486 0 900000 -393.00487 -393.00487 0.32616283 0.097173877 0.56651758 0.31479704 -393.00487 0 900100 -393.00487 -393.00487 0.063974929 0.052109531 0.077407192 0.062408063 -393.00487 0 900194 -393.00487 -393.00487 0.0039812796 0.0090877863 0.012059932 -0.0092038793 -393.00487 0 Loop time of 0.249009 on 1 procs for 402 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.004729993 -393.004865091 -393.004865091 Force two-norm initial, final = 0.140486 3.16968e-05 Force max component initial, final = 0.107021 1.45099e-05 Final line search alpha, max atom move = 1 1.45099e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20781 | 0.20781 | 0.20781 | 0.0 | 83.46 Neigh | 0.0062451 | 0.0062451 | 0.0062451 | 0.0 | 2.51 Comm | 0.0083785 | 0.0083785 | 0.0083785 | 0.0 | 3.36 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.14 Other | | 0.02615 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12935 Ave neighs/atom = 111.509 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900194 -392.99688 -392.99688 8.9927907 -23.804323 19.670567 31.112128 -392.99688 0 900200 -392.9969 -392.9969 4.0274153 -3.3969772 14.674595 0.80462803 -392.9969 0 900300 -392.9969 -392.9969 0.64102654 0.45193802 0.16167776 1.3094639 -392.9969 0 900400 -392.9969 -392.9969 0.26502092 0.30211847 0.31467384 0.17827045 -392.9969 0 900500 -392.9969 -392.9969 0.23066327 0.0292643 0.28044382 0.38228168 -392.9969 0 900600 -392.9969 -392.9969 0.011472029 0.012713147 0.01630614 0.0053968002 -392.9969 0 900653 -392.9969 -392.9969 -0.063965366 -0.086727944 -0.041501321 -0.063666832 -392.9969 0 Loop time of 0.256259 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.996883132 -392.99690256 -392.99690256 Force two-norm initial, final = 0.0546967 0.000140135 Force max component initial, final = 0.037434 0.000104355 Final line search alpha, max atom move = 1 0.000104355 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21792 | 0.21792 | 0.21792 | 0.0 | 85.04 Neigh | 0.0035586 | 0.0035586 | 0.0035586 | 0.0 | 1.39 Comm | 0.008312 | 0.008312 | 0.008312 | 0.0 | 3.24 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.13 Other | | 0.02604 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12943 ave 12943 max 12943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12943 Ave neighs/atom = 111.578 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900653 -392.99694 -392.99694 -8.4567136 12.381584 -16.485151 -21.266573 -392.99694 0 900700 -392.99696 -392.99696 0.052546977 0.2331735 -0.2013313 0.12579873 -392.99696 0 900800 -392.99696 -392.99696 0.001160522 -0.05191915 0.028823136 0.02657758 -392.99696 0 900852 -392.99696 -392.99696 0.0068749701 0.012770653 -0.0048186683 0.012672926 -392.99696 0 Loop time of 0.12337 on 1 procs for 199 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 = -392.996943525 -392.996955718 -392.996955718 Force two-norm initial, final = 0.0375252 2.30837e-05 Force max component initial, final = 0.0255882 1.53653e-05 Final line search alpha, max atom move = 1 1.53653e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10413 | 0.10413 | 0.10413 | 0.0 | 84.40 Neigh | 0.0017302 | 0.0017302 | 0.0017302 | 0.0 | 1.40 Comm | 0.0041382 | 0.0041382 | 0.0041382 | 0.0 | 3.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.03 Modify | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.15 Other | | 0.01315 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12951 ave 12951 max 12951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12951 Ave neighs/atom = 111.647 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900852 -393.00506 -393.00506 -32.555893 30.737448 -52.999238 -75.40589 -393.00506 0 900900 -393.00517 -393.00517 0.42048353 -1.0823795 2.5179877 -0.17415762 -393.00517 0 901000 -393.00518 -393.00518 0.48755169 0.55257911 0.55571035 0.35436562 -393.00518 0 901100 -393.00518 -393.00518 0.04264643 0.043605288 -0.025015988 0.10934999 -393.00518 0 901154 -393.00518 -393.00518 -0.0098127202 -0.018334421 -0.019185586 0.0080818459 -393.00518 0 Loop time of 0.173326 on 1 procs for 302 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.005063127 -393.005176577 -393.005176577 Force two-norm initial, final = 0.121888 4.12797e-05 Force max component initial, final = 0.090728 2.30836e-05 Final line search alpha, max atom move = 1 2.30836e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14636 | 0.14636 | 0.14636 | 0.0 | 84.44 Neigh | 0.0034213 | 0.0034213 | 0.0034213 | 0.0 | 1.97 Comm | 0.0056956 | 0.0056956 | 0.0056956 | 0.0 | 3.29 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.03 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.15 Other | | 0.01755 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901154 -393.02147 -393.02147 -63.882825 27.923688 -90.278685 -129.29348 -393.02147 0 901200 -393.02178 -393.02178 1.2925383 1.3523682 2.1284413 0.39680529 -393.02178 0 901300 -393.0218 -393.0218 -0.43565601 -0.18449874 -0.99930394 -0.12316535 -393.0218 0 901400 -393.0218 -393.0218 -0.21905783 -0.61942652 -0.20772024 0.16997328 -393.0218 0 901500 -393.0218 -393.0218 -0.099875411 -0.087654594 -0.14861479 -0.063356844 -393.0218 0 901600 -393.0218 -393.0218 -4.2749904e-05 0.013024253 -0.0067312272 -0.0064212752 -393.0218 0 901658 -393.0218 -393.0218 0.00062224533 0.00079038739 0.00027836007 0.00079798854 -393.0218 0 Loop time of 0.312096 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.021473413 -393.021797136 -393.021797136 Force two-norm initial, final = 0.201089 1.69301e-06 Force max component initial, final = 0.155558 9.60097e-07 Final line search alpha, max atom move = 1 9.60097e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25023 | 0.25023 | 0.25023 | 0.0 | 80.18 Neigh | 0.019422 | 0.019422 | 0.019422 | 0.0 | 6.22 Comm | 0.010858 | 0.010858 | 0.010858 | 0.0 | 3.48 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.13 Other | | 0.03109 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12983 ave 12983 max 12983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12983 Ave neighs/atom = 111.922 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901658 -393.04578 -393.04578 -81.01485 48.328989 -124.15913 -167.21441 -393.04578 0 901700 -393.04631 -393.04631 1.6267349 1.7050017 2.6179827 0.5572202 -393.04631 0 901800 -393.04633 -393.04633 -0.2626272 -0.18106333 -0.45819347 -0.14862481 -393.04633 0 901900 -393.04633 -393.04633 -0.051313083 -0.20698592 0.39517855 -0.34213188 -393.04633 0 902000 -393.04633 -393.04633 0.0042235221 0.0097700422 0.012833722 -0.0099331983 -393.04633 0 902100 -393.04633 -393.04633 0.00098616819 0.0017341846 0.00038867539 0.00083564461 -393.04633 0 902118 -393.04633 -393.04633 4.2625164e-06 3.330092e-05 4.7690026e-06 -2.5282374e-05 -393.04633 0 Loop time of 0.262471 on 1 procs for 460 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.045779225 -393.046329419 -393.046329419 Force two-norm initial, final = 0.267771 1.49514e-07 Force max component initial, final = 0.201162 4.00529e-08 Final line search alpha, max atom move = 1 4.00529e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21541 | 0.21541 | 0.21541 | 0.0 | 82.07 Neigh | 0.011706 | 0.011706 | 0.011706 | 0.0 | 4.46 Comm | 0.0089705 | 0.0089705 | 0.0089705 | 0.0 | 3.42 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.13 Other | | 0.02597 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12983 ave 12983 max 12983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12983 Ave neighs/atom = 111.922 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902118 -393.07561 -393.07561 -72.310172 110.9677 -151.4256 -176.47261 -393.07561 0 902200 -393.07625 -393.07625 10.657464 2.6889314 23.155813 6.1276479 -393.07625 0 902300 -393.07626 -393.07626 0.46178312 0.81001386 0.75404805 -0.17871256 -393.07626 0 902400 -393.07626 -393.07626 0.28489908 0.14766147 -0.11000421 0.81703999 -393.07626 0 902500 -393.07626 -393.07626 -0.038004449 -0.050426789 0.012254533 -0.07584109 -393.07626 0 902537 -393.07626 -393.07626 0.041529238 0.026685313 0.056838929 0.041063472 -393.07626 0 Loop time of 0.249662 on 1 procs for 419 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.075611126 -393.076263865 -393.076263865 Force two-norm initial, final = 0.320216 0.000106063 Force max component initial, final = 0.212273 6.8371e-05 Final line search alpha, max atom move = 1 6.8371e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19714 | 0.19714 | 0.19714 | 0.0 | 78.96 Neigh | 0.019142 | 0.019142 | 0.019142 | 0.0 | 7.67 Comm | 0.0088964 | 0.0088964 | 0.0088964 | 0.0 | 3.56 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.12 Other | | 0.02411 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902537 -393.10615 -393.10615 -41.297473 200.36823 -170.33121 -153.92944 -393.10615 0 902600 -393.10672 -393.10672 -0.69950618 -1.4275189 -1.4418511 0.77085152 -393.10672 0 902700 -393.10672 -393.10672 0.20011836 1.1932274 -0.44051804 -0.15235427 -393.10672 0 902764 -393.10672 -393.10672 -0.059804734 -0.06928174 -0.038609929 -0.071522532 -393.10672 0 Loop time of 0.134056 on 1 procs for 227 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 = -393.106149494 -393.106723383 -393.106723383 Force two-norm initial, final = 0.373836 0.000134519 Force max component initial, final = 0.240989 8.60305e-05 Final line search alpha, max atom move = 1 8.60305e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10544 | 0.10544 | 0.10544 | 0.0 | 78.65 Neigh | 0.011064 | 0.011064 | 0.011064 | 0.0 | 8.25 Comm | 0.0048029 | 0.0048029 | 0.0048029 | 0.0 | 3.58 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Modify | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.14 Other | | 0.01251 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902764 -393.13115 -393.13115 -13.499013 258.39157 -183.2444 -115.64421 -393.13115 0 902800 -393.13154 -393.13154 -4.265601 5.6958053 -11.882266 -6.6103418 -393.13154 0 902900 -393.13155 -393.13155 -0.56628509 -0.87304395 -0.69232374 -0.13348758 -393.13155 0 903000 -393.13155 -393.13155 -0.16762665 -0.45262941 0.064641272 -0.11489181 -393.13155 0 903100 -393.13155 -393.13155 -0.23289063 -0.4338596 -0.16240917 -0.10240311 -393.13155 0 903200 -393.13155 -393.13155 -0.03824034 -0.042451374 -0.064603824 -0.0076658212 -393.13155 0 903300 -393.13155 -393.13155 -0.039135172 -0.02523288 -0.039707846 -0.052464791 -393.13155 0 903400 -393.13155 -393.13155 -0.061792097 -0.037838869 -0.10675536 -0.040782061 -393.13155 0 903500 -393.13155 -393.13155 -0.0047250269 0.0053957041 -0.005258605 -0.01431218 -393.13155 0 903600 -393.13155 -393.13155 1.0442417e-05 2.4683604e-05 -1.4791917e-06 8.1228386e-06 -393.13155 0 903700 -393.13155 -393.13155 3.6178396e-08 1.7053114e-07 -4.7893426e-08 -1.4102524e-08 -393.13155 0 903752 -393.13155 -393.13155 -5.7296621e-09 -4.9965556e-09 -1.0470182e-08 -1.7222484e-09 -393.13155 0 Loop time of 0.541218 on 1 procs for 988 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 = -393.131152927 -393.131549216 -393.131549216 Force two-norm initial, final = 0.409537 1.51572e-11 Force max component initial, final = 0.310754 1.2595e-11 Final line search alpha, max atom move = 1 1.2595e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45892 | 0.45892 | 0.45892 | 0.0 | 84.79 Neigh | 0.0086324 | 0.0086324 | 0.0086324 | 0.0 | 1.59 Comm | 0.017658 | 0.017658 | 0.017658 | 0.0 | 3.26 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.13 Other | | 0.05515 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13235 ave 13235 max 13235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13235 Ave neighs/atom = 114.095 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903752 -393.14533 -393.14533 -14.238432 231.82026 -197.1096 -77.42596 -393.14533 0 903800 -393.14554 -393.14554 -0.083138027 -0.58565048 -0.081527062 0.41776346 -393.14554 0 903900 -393.14554 -393.14554 -0.055977412 -0.088399234 -0.07059184 -0.0089411612 -393.14554 0 904000 -393.14554 -393.14554 -0.033046503 -0.015301919 -0.044203561 -0.039634028 -393.14554 0 904100 -393.14554 -393.14554 -0.11317856 -0.17058842 -0.0983567 -0.070590554 -393.14554 0 904200 -393.14554 -393.14554 -5.0249921e-06 -1.4034475e-05 -0.00035797449 0.00035693399 -393.14554 0 904300 -393.14554 -393.14554 -1.1330321e-05 -8.9137246e-06 -1.0441249e-05 -1.4635989e-05 -393.14554 0 904400 -393.14554 -393.14554 3.4408536e-09 2.3204017e-09 -3.1586287e-09 1.1160788e-08 -393.14554 0 904404 -393.14554 -393.14554 9.9676123e-09 2.041937e-08 1.9179941e-08 -9.6964734e-09 -393.14554 0 Loop time of 0.35832 on 1 procs for 652 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 = -393.14533297 -393.145541765 -393.145541765 Force two-norm initial, final = 0.379254 3.72292e-11 Force max component initial, final = 0.27879 2.45471e-11 Final line search alpha, max atom move = 1 2.45471e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30486 | 0.30486 | 0.30486 | 0.0 | 85.08 Neigh | 0.0039859 | 0.0039859 | 0.0039859 | 0.0 | 1.11 Comm | 0.011704 | 0.011704 | 0.011704 | 0.0 | 3.27 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.14 Other | | 0.03717 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904404 -393.14438 -393.14438 -17.633498 173.6282 -211.03005 -15.498639 -393.14438 0 904500 -393.14446 -393.14446 -0.65557367 -0.83797378 -1.3355172 0.20676992 -393.14446 0 904600 -393.14446 -393.14446 -0.24329608 -0.45806248 -0.31740906 0.045583311 -393.14446 0 904700 -393.14446 -393.14446 -0.13122297 -0.31734028 0.13988583 -0.21621446 -393.14446 0 904800 -393.14446 -393.14446 -0.0059925914 -0.0069424255 -0.010376641 -0.00065870728 -393.14446 0 904900 -393.14446 -393.14446 0.00014153162 -0.0012537273 0.00070352123 0.00097480093 -393.14446 0 904987 -393.14446 -393.14446 -4.2782684e-06 -2.2709484e-06 -4.8036309e-06 -5.7602258e-06 -393.14446 0 Loop time of 0.31453 on 1 procs for 583 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.144377096 -393.144456019 -393.144456019 Force two-norm initial, final = 0.329357 1.58058e-08 Force max component initial, final = 0.253781 6.92703e-09 Final line search alpha, max atom move = 1 6.92703e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27134 | 0.27134 | 0.27134 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010031 | 0.010031 | 0.010031 | 0.0 | 3.19 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.04 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.15 Other | | 0.03257 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904987 -393.12423 -393.12423 17.127986 145.54123 -197.25634 103.09907 -393.12423 0 905000 -393.12449 -393.12449 -2.0427615 -4.4174422 -1.0301183 -0.68072412 -393.12449 0 905100 -393.12452 -393.12452 -2.0498941 -2.51048 0.025841687 -3.665044 -393.12452 0 905200 -393.12452 -393.12452 -0.44057595 -1.6929235 1.1470916 -0.77589598 -393.12452 0 905300 -393.12452 -393.12452 -0.080036845 0.12443976 -0.48928883 0.12473854 -393.12452 0 905400 -393.12452 -393.12452 -0.0040684763 -0.0014659458 -0.011330704 0.00059122086 -393.12452 0 905500 -393.12452 -393.12452 -1.5374594e-05 0.0013395208 0.000287816 -0.0016734606 -393.12452 0 905600 -393.12452 -393.12452 8.2434904e-05 2.0175861e-05 0.00045248624 -0.00022535739 -393.12452 0 905700 -393.12452 -393.12452 -2.0643422e-07 -1.5566576e-07 -8.2675131e-07 3.6311442e-07 -393.12452 0 905800 -393.12452 -393.12452 -1.1853911e-08 -1.9929546e-08 -8.1846712e-09 -7.4475171e-09 -393.12452 0 905828 -393.12452 -393.12452 -3.1476315e-08 -4.7884905e-08 -1.8087054e-08 -2.8456987e-08 -393.12452 0 Loop time of 0.458467 on 1 procs for 841 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 = -393.124227075 -393.12452341 -393.12452341 Force two-norm initial, final = 0.323937 7.05178e-11 Force max component initial, final = 0.237211 5.75741e-11 Final line search alpha, max atom move = 1 5.75741e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38666 | 0.38666 | 0.38666 | 0.0 | 84.34 Neigh | 0.0094099 | 0.0094099 | 0.0094099 | 0.0 | 2.05 Comm | 0.015068 | 0.015068 | 0.015068 | 0.0 | 3.29 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.13 Other | | 0.0466 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905828 -393.08296 -393.08296 65.267267 109.45978 -169.28398 255.62601 -393.08296 0 905900 -393.0841 -393.0841 1.4234072 1.3534689 0.27787835 2.6388742 -393.0841 0 906000 -393.08413 -393.08413 0.23281845 -1.2580345 3.0257131 -1.0692232 -393.08413 0 906100 -393.08413 -393.08413 0.063354264 0.13309219 0.022724158 0.034246447 -393.08413 0 906162 -393.08413 -393.08413 0.03539933 0.065131521 0.043761483 -0.0026950156 -393.08413 0 Loop time of 0.208368 on 1 procs for 334 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.082959518 -393.084128551 -393.084128551 Force two-norm initial, final = 0.406483 9.50358e-05 Force max component initial, final = 0.307413 7.83274e-05 Final line search alpha, max atom move = 1 7.83274e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15758 | 0.15758 | 0.15758 | 0.0 | 75.63 Neigh | 0.023309 | 0.023309 | 0.023309 | 0.0 | 11.19 Comm | 0.0077963 | 0.0077963 | 0.0077963 | 0.0 | 3.74 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.13 Other | | 0.01937 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906162 -393.02217 -393.02217 125.52834 77.321011 -126.5407 425.80469 -393.02217 0 906200 -393.02481 -393.02481 -16.04316 6.396267 -6.5512372 -47.97451 -393.02481 0 906300 -393.02492 -393.02492 -6.6359977 -5.2339742 -3.0336096 -11.640409 -393.02492 0 906400 -393.02492 -393.02492 -0.025463161 0.004867619 0.0079287786 -0.089185881 -393.02492 0 906500 -393.02492 -393.02492 0.015571793 0.013121489 0.036308039 -0.0027141491 -393.02492 0 906539 -393.02492 -393.02492 0.026639485 0.045904852 -0.0063555457 0.040369148 -393.02492 0 Loop time of 0.220157 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.022172406 -393.024921602 -393.024921602 Force two-norm initial, final = 0.56778 7.76544e-05 Force max component initial, final = 0.512119 5.52225e-05 Final line search alpha, max atom move = 1 5.52225e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17163 | 0.17163 | 0.17163 | 0.0 | 77.96 Neigh | 0.019295 | 0.019295 | 0.019295 | 0.0 | 8.76 Comm | 0.0080438 | 0.0080438 | 0.0080438 | 0.0 | 3.65 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.04 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.12 Other | | 0.02085 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906539 -392.9477 -392.9477 191.52955 62.676626 -71.963193 583.87521 -392.9477 0 906600 -392.95218 -392.95218 20.060935 36.84178 20.705161 2.6358638 -392.95218 0 906700 -392.95235 -392.95235 -1.0412144 -2.7206457 0.21651474 -0.61951227 -392.95235 0 906800 -392.95235 -392.95235 0.66673957 1.2886015 0.35887082 0.35274639 -392.95235 0 906900 -392.95235 -392.95235 0.173823 0.069392387 0.58721247 -0.13513586 -392.95235 0 907000 -392.95235 -392.95235 -0.1171199 -0.63162618 0.12224145 0.15802503 -392.95235 0 907100 -392.95235 -392.95235 0.0085862299 0.036143645 0.0057171397 -0.016102095 -392.95235 0 907200 -392.95235 -392.95235 -0.0069111498 -0.0072120566 -0.0067391515 -0.0067822412 -392.95235 0 907300 -392.95235 -392.95235 -2.0274665e-08 2.9055462e-06 -2.7120916e-06 -2.5427855e-07 -392.95235 0 907400 -392.95235 -392.95235 1.2026277e-08 9.0198991e-08 -5.3502276e-08 -6.1788233e-10 -392.95235 0 907468 -392.95235 -392.95235 -5.6625427e-09 -1.1231464e-08 -1.1038461e-08 5.282297e-09 -392.95235 0 Loop time of 0.564968 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.947699929 -392.952353858 -392.952353858 Force two-norm initial, final = 0.74448 2.23753e-11 Force max component initial, final = 0.702368 1.35164e-11 Final line search alpha, max atom move = 1 1.35164e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45313 | 0.45313 | 0.45313 | 0.0 | 80.20 Neigh | 0.034303 | 0.034303 | 0.034303 | 0.0 | 6.07 Comm | 0.019836 | 0.019836 | 0.019836 | 0.0 | 3.51 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.14 Other | | 0.0568 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 119 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907468 -392.86733 -392.86733 236.0657 44.711841 -25.779701 689.26495 -392.86733 0 907500 -392.87304 -392.87304 18.405517 4.7725777 25.232871 25.211103 -392.87304 0 907600 -392.87341 -392.87341 -8.2461272 -5.5146627 -10.199161 -9.0245581 -392.87341 0 907700 -392.87341 -392.87341 0.046663322 -0.036779483 0.043757498 0.13301195 -392.87341 0 907800 -392.87341 -392.87341 0.2504248 0.022396802 0.43078313 0.29809447 -392.87341 0 907900 -392.87341 -392.87341 -9.6577279e-05 -0.00024890543 0.00018582958 -0.00022665599 -392.87341 0 908000 -392.87341 -392.87341 0.00013857375 2.1685535e-06 0.00016736449 0.0002461882 -392.87341 0 908100 -392.87341 -392.87341 1.8455741e-06 3.4197739e-06 2.0475846e-06 6.9363797e-08 -392.87341 0 908195 -392.87341 -392.87341 -9.4083115e-09 -7.9317906e-09 -6.9232608e-09 -1.3369883e-08 -392.87341 0 Loop time of 0.42497 on 1 procs for 727 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 = -392.867331259 -392.873414095 -392.873414095 Force two-norm initial, final = 0.868352 4.4595e-11 Force max component initial, final = 0.829395 1.60849e-11 Final line search alpha, max atom move = 1 1.60849e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34217 | 0.34217 | 0.34217 | 0.0 | 80.52 Neigh | 0.025297 | 0.025297 | 0.025297 | 0.0 | 5.95 Comm | 0.01497 | 0.01497 | 0.01497 | 0.0 | 3.52 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.12 Other | | 0.04188 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908195 -392.78742 -392.78742 245.90018 13.361415 -4.8627254 729.20184 -392.78742 0 908200 -392.79181 -392.79181 -386.54743 -420.86947 -455.08618 -283.68663 -392.79181 0 908300 -392.79392 -392.79392 2.3679181 -4.4895889 7.8528887 3.7404544 -392.79392 0 908400 -392.79393 -392.79393 0.22487672 0.052593284 -0.56633096 1.1883678 -392.79393 0 908500 -392.79393 -392.79393 0.03830578 -0.069353069 0.13699572 0.047274687 -392.79393 0 908600 -392.79393 -392.79393 0.019294549 0.012433641 -0.0093300417 0.054780046 -392.79393 0 Loop time of 0.261396 on 1 procs for 405 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.787415665 -392.793929248 -392.793929248 Force two-norm initial, final = 0.915111 6.89263e-05 Force max component initial, final = 0.877784 6.59302e-05 Final line search alpha, max atom move = 1 6.59302e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20097 | 0.20097 | 0.20097 | 0.0 | 76.88 Neigh | 0.025286 | 0.025286 | 0.025286 | 0.0 | 9.67 Comm | 0.0096555 | 0.0096555 | 0.0096555 | 0.0 | 3.69 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.12 Other | | 0.02508 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908600 -392.71146 -392.71146 233.86278 -20.879018 3.4518055 719.01557 -392.71146 0 908700 -392.7176 -392.7176 0.14031181 -4.3014524 -13.420871 18.143259 -392.7176 0 908800 -392.71763 -392.71763 3.4130704 3.2068304 2.6376133 4.3947676 -392.71763 0 908900 -392.71763 -392.71763 -0.24242946 -0.27317213 0.13801219 -0.59212844 -392.71763 0 909000 -392.71763 -392.71763 -0.07763164 -0.27213569 0.15668122 -0.11744046 -392.71763 0 909100 -392.71763 -392.71763 -0.050728592 0.25416122 -0.13167602 -0.27467097 -392.71763 0 909200 -392.71763 -392.71763 -0.0042747314 0.001725573 0.0054728989 -0.020022666 -392.71763 0 909300 -392.71763 -392.71763 -0.006003448 -0.0052789475 -0.012001189 -0.00073020752 -392.71763 0 909400 -392.71763 -392.71763 2.7660303e-05 -0.00018801249 0.00022352099 4.7472409e-05 -392.71763 0 909500 -392.71763 -392.71763 -2.8178866e-07 -1.9857524e-07 -3.8061115e-07 -2.6617959e-07 -392.71763 0 909588 -392.71763 -392.71763 2.5143901e-08 1.4340847e-07 -4.2771534e-08 -2.520523e-08 -392.71763 0 Loop time of 0.596414 on 1 procs for 988 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.711461931 -392.71763261 -392.71763261 Force two-norm initial, final = 0.90165 1.84535e-10 Force max component initial, final = 0.865871 1.72799e-10 Final line search alpha, max atom move = 1 1.72799e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48961 | 0.48961 | 0.48961 | 0.0 | 82.09 Neigh | 0.023693 | 0.023693 | 0.023693 | 0.0 | 3.97 Comm | 0.020626 | 0.020626 | 0.020626 | 0.0 | 3.46 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.03 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.14 Other | | 0.06152 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13186 Ave neighs/atom = 113.672 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909588 -392.64158 -392.64158 215.38426 -46.698501 13.843948 679.00734 -392.64158 0 909600 -392.64605 -392.64605 -9.0477722 -5.6346813 -54.270355 32.76172 -392.64605 0 909700 -392.647 -392.647 7.123157 6.5370322 -3.1613623 17.993801 -392.647 0 909800 -392.64701 -392.64701 0.37303129 0.8193831 0.43492264 -0.13521188 -392.64701 0 909900 -392.64701 -392.64701 0.64207672 0.51244847 0.47075569 0.943026 -392.64701 0 910000 -392.64701 -392.64701 0.2465906 0.12423141 0.0031555921 0.61238479 -392.64701 0 910100 -392.64701 -392.64701 -0.0045936218 0.01746947 -0.031969401 0.00071906514 -392.64701 0 910140 -392.64701 -392.64701 -0.00062729111 -0.00074749274 -0.00033303627 -0.0008013443 -392.64701 0 Loop time of 0.345343 on 1 procs for 552 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 = -392.641580161 -392.647006795 -392.647006795 Force two-norm initial, final = 0.852438 1.50035e-06 Force max component initial, final = 0.818016 9.65258e-07 Final line search alpha, max atom move = 1 9.65258e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27481 | 0.27481 | 0.27481 | 0.0 | 79.58 Neigh | 0.023676 | 0.023676 | 0.023676 | 0.0 | 6.86 Comm | 0.012157 | 0.012157 | 0.012157 | 0.0 | 3.52 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.13 Other | | 0.03417 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910140 -392.65641 -392.65641 -5.4730782 -1.624435 49.316898 -64.111698 -392.65641 0 910200 -392.65646 -392.65646 -1.3711236 0.68909938 -6.5116599 1.7091898 -392.65646 0 910300 -392.65646 -392.65646 -0.010980677 0.036003936 -0.0566942 -0.012251766 -392.65646 0 910400 -392.65646 -392.65646 0.0037459465 0.0044702733 0.0032406983 0.0035268679 -392.65646 0 910500 -392.65646 -392.65646 3.7183453e-06 5.2766857e-06 4.5628445e-06 1.3155057e-06 -392.65646 0 910600 -392.65646 -392.65646 -1.3608097e-08 -1.1976206e-07 3.5798814e-07 -2.7905037e-07 -392.65646 0 910620 -392.65646 -392.65646 3.23911e-08 1.7629146e-07 -1.7556083e-09 -7.7362554e-08 -392.65646 0 Loop time of 0.264664 on 1 procs for 480 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.656406766 -392.656462264 -392.656462264 Force two-norm initial, final = 0.0999409 2.33118e-10 Force max component initial, final = 0.0772665 2.12462e-10 Final line search alpha, max atom move = 1 2.12462e-10 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22605 | 0.22605 | 0.22605 | 0.0 | 85.41 Neigh | 0.0020838 | 0.0020838 | 0.0020838 | 0.0 | 0.79 Comm | 0.0087352 | 0.0087352 | 0.0087352 | 0.0 | 3.30 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.04 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.13 Other | | 0.02736 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910620 -392.5896 -392.5896 190.38969 -58.464938 18.945954 610.68805 -392.5896 0 910700 -392.59387 -392.59387 -1.8162055 -3.4279064 -0.38318163 -1.6375285 -392.59387 0 910800 -392.59391 -392.59391 0.35235958 1.1013748 -0.36096 0.31666391 -392.59391 0 910900 -392.59391 -392.59391 -0.070318024 -2.2548155e-05 -0.078522768 -0.13240875 -392.59391 0 911000 -392.59391 -392.59391 -0.25250307 0.18765675 0.24771692 -1.1928829 -392.59391 0 911100 -392.59391 -392.59391 -0.00011661325 -0.0061086143 0.059260727 -0.053501952 -392.59391 0 911200 -392.59391 -392.59391 0.002297415 0.022312383 -0.011300829 -0.0041193087 -392.59391 0 911300 -392.59391 -392.59391 -0.0039881356 -0.034774093 -0.05537352 0.078183206 -392.59391 0 911400 -392.59391 -392.59391 0.00035676696 0.00021157822 0.00064008175 0.0002186409 -392.59391 0 911486 -392.59391 -392.59391 0.00056899458 0.00033533208 0.0006784577 0.00069319396 -392.59391 0 Loop time of 0.512988 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.589596954 -392.593912258 -392.593912258 Force two-norm initial, final = 0.767853 1.2409e-06 Force max component initial, final = 0.735978 8.35309e-07 Final line search alpha, max atom move = 1 8.35309e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42713 | 0.42713 | 0.42713 | 0.0 | 83.26 Neigh | 0.015294 | 0.015294 | 0.015294 | 0.0 | 2.98 Comm | 0.017058 | 0.017058 | 0.017058 | 0.0 | 3.33 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.13 Other | | 0.05272 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911486 -392.53543 -392.53543 149.64109 -87.650872 24.62217 511.95198 -392.53543 0 911500 -392.53806 -392.53806 86.175941 42.543112 260.88992 -44.905211 -392.53806 0 911600 -392.53848 -392.53848 7.6232772 6.3064516 8.2685993 8.2947806 -392.53848 0 911700 -392.5385 -392.5385 0.38257348 2.5929576 -0.70679264 -0.73844448 -392.5385 0 911800 -392.5385 -392.5385 -0.095381503 -0.12977386 0.015266946 -0.1716376 -392.5385 0 911900 -392.5385 -392.5385 -0.021101488 -0.10591919 0.030835443 0.011779283 -392.5385 0 912000 -392.5385 -392.5385 -0.0017062562 0.0023451537 -0.0034677676 -0.0039961548 -392.5385 0 912100 -392.5385 -392.5385 -0.0013047164 0.0021511437 0.0028969241 -0.008962217 -392.5385 0 912200 -392.5385 -392.5385 0.0003491851 -0.00096088983 0.0014203568 0.00058808833 -392.5385 0 912260 -392.5385 -392.5385 1.4966571e-07 -1.0541938e-06 1.9470571e-07 1.3084852e-06 -392.5385 0 Loop time of 0.47102 on 1 procs for 774 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -392.535430184 -392.538495801 -392.538495801 Force two-norm initial, final = 0.650862 4.28734e-09 Force max component initial, final = 0.617196 1.57731e-09 Final line search alpha, max atom move = 0.5 7.88657e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37269 | 0.37269 | 0.37269 | 0.0 | 79.12 Neigh | 0.034838 | 0.034838 | 0.034838 | 0.0 | 7.40 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 3.56 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.13 Other | | 0.04598 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912260 -392.488 -392.488 124.23876 -75.31009 26.435495 421.59087 -392.488 0 912300 -392.49004 -392.49004 5.5664736 2.5998575 11.075932 3.0236315 -392.49004 0 912400 -392.49015 -392.49015 -2.1014127 5.0599098 -3.5241825 -7.8399652 -392.49015 0 912500 -392.49015 -392.49015 0.74395716 -0.021518196 1.0599513 1.1934383 -392.49015 0 912600 -392.49015 -392.49015 -0.073276115 0.44748758 -0.44887613 -0.21843979 -392.49015 0 912700 -392.49015 -392.49015 -0.5259718 -0.73954018 -0.39533439 -0.44304083 -392.49015 0 912800 -392.49015 -392.49015 -0.032469775 -0.094101008 -0.061195062 0.057886743 -392.49015 0 912900 -392.49015 -392.49015 0.075270772 0.13741814 0.071959544 0.016434634 -392.49015 0 913000 -392.49015 -392.49015 0.0023279092 0.0017800686 0.00096898036 0.0042346786 -392.49015 0 913016 -392.49015 -392.49015 0.00035938244 0.0041963486 -0.0020521731 -0.0010660282 -392.49015 0 Loop time of 0.435329 on 1 procs for 756 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.488000747 -392.490147645 -392.490147645 Force two-norm initial, final = 0.537936 5.96037e-06 Force max component initial, final = 0.508398 5.06222e-06 Final line search alpha, max atom move = 1 5.06222e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35963 | 0.35963 | 0.35963 | 0.0 | 82.61 Neigh | 0.016426 | 0.016426 | 0.016426 | 0.0 | 3.77 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 3.38 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.14 Other | | 0.04379 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13128 ave 13128 max 13128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13128 Ave neighs/atom = 113.172 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913016 -392.44884 -392.44884 116.73248 -26.901222 27.660145 349.43852 -392.44884 0 913100 -392.45034 -392.45034 0.42661641 0.3314447 -0.16411865 1.1125232 -392.45034 0 913200 -392.45035 -392.45035 -0.6508411 -0.9850097 -0.79089282 -0.17662079 -392.45035 0 913300 -392.45035 -392.45035 -0.35209729 -0.67886915 -0.40679432 0.029371593 -392.45035 0 913400 -392.45035 -392.45035 -0.071217397 0.94410017 -0.60614848 -0.55160388 -392.45035 0 913500 -392.45035 -392.45035 0.02957713 0.019293199 0.017757786 0.051680406 -392.45035 0 913600 -392.45035 -392.45035 1.0155737e-05 1.7333106e-05 -2.6005456e-05 3.9139561e-05 -392.45035 0 913700 -392.45035 -392.45035 3.122174e-07 5.2117287e-07 -1.25331e-06 1.6687893e-06 -392.45035 0 913719 -392.45035 -392.45035 -1.856263e-07 -1.0738857e-05 6.3788854e-06 3.8030928e-06 -392.45035 0 Loop time of 0.451437 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.448838993 -392.450350767 -392.450350767 Force two-norm initial, final = 0.441423 1.5881e-08 Force max component initial, final = 0.421489 1.29567e-08 Final line search alpha, max atom move = 1 1.29567e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37035 | 0.37035 | 0.37035 | 0.0 | 82.04 Neigh | 0.017146 | 0.017146 | 0.017146 | 0.0 | 3.80 Comm | 0.015618 | 0.015618 | 0.015618 | 0.0 | 3.46 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.14 Other | | 0.04756 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913719 -392.41951 -392.41951 104.01076 9.5008193 28.398785 274.13268 -392.41951 0 913800 -392.42046 -392.42046 -0.62922614 -1.8472016 -3.711373 3.6708961 -392.42046 0 913900 -392.42046 -392.42046 -0.43535979 -0.42168511 -0.34644173 -0.53795255 -392.42046 0 914000 -392.42046 -392.42046 -0.40647297 -0.27692046 -0.18380313 -0.7586953 -392.42046 0 914100 -392.42046 -392.42046 -0.41946915 -1.4098507 1.1062977 -0.95485448 -392.42046 0 914200 -392.42046 -392.42046 0.0083540446 0.0062477342 0.0069880737 0.011826326 -392.42046 0 914204 -392.42046 -392.42046 -0.00017844096 0.00071206624 0.0010018541 -0.0022492433 -392.42046 0 Loop time of 0.290812 on 1 procs for 485 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 = -392.419514968 -392.420464387 -392.420464387 Force two-norm initial, final = 0.346223 5.57592e-06 Force max component initial, final = 0.330729 2.71365e-06 Final line search alpha, max atom move = 1 2.71365e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23475 | 0.23475 | 0.23475 | 0.0 | 80.72 Neigh | 0.01674 | 0.01674 | 0.01674 | 0.0 | 5.76 Comm | 0.010141 | 0.010141 | 0.010141 | 0.0 | 3.49 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.13 Other | | 0.02872 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13118 ave 13118 max 13118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13118 Ave neighs/atom = 113.086 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914204 -392.40041 -392.40041 77.254497 18.953331 23.397185 189.41298 -392.40041 0 914300 -392.40086 -392.40086 14.742951 9.8226301 18.575651 15.830572 -392.40086 0 914400 -392.40087 -392.40087 0.16740325 0.38877679 0.13199724 -0.018564267 -392.40087 0 914500 -392.40087 -392.40087 0.027620712 0.066921987 0.0153743 0.00056584811 -392.40087 0 914600 -392.40087 -392.40087 0.04494213 0.13746481 -0.087125988 0.084487572 -392.40087 0 914700 -392.40087 -392.40087 8.2846446e-05 -0.00032986846 0.00018096295 0.00039744485 -392.40087 0 914800 -392.40087 -392.40087 1.4789883e-05 5.8421417e-05 -2.8295897e-05 1.424413e-05 -392.40087 0 914900 -392.40087 -392.40087 4.4653349e-07 -6.7996727e-07 9.3854191e-07 1.0810258e-06 -392.40087 0 915000 -392.40087 -392.40087 -1.8300967e-09 8.4948791e-09 -1.2453749e-08 -1.5314205e-09 -392.40087 0 915002 -392.40087 -392.40087 -3.9864951e-09 -5.2861751e-09 -3.305663e-09 -3.3676474e-09 -392.40087 0 Loop time of 0.475033 on 1 procs for 798 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.400406196 -392.400867799 -392.400867799 Force two-norm initial, final = 0.240576 9.5284e-12 Force max component initial, final = 0.228564 6.37972e-12 Final line search alpha, max atom move = 1 6.37972e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3952 | 0.3952 | 0.3952 | 0.0 | 83.19 Neigh | 0.014984 | 0.014984 | 0.014984 | 0.0 | 3.15 Comm | 0.01592 | 0.01592 | 0.01592 | 0.0 | 3.35 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.14 Other | | 0.04814 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13105 ave 13105 max 13105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13105 Ave neighs/atom = 112.974 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915002 -392.39101 -392.39101 38.108789 5.7469613 11.689784 96.889622 -392.39101 0 915100 -392.39114 -392.39114 0.50470676 0.15460579 0.59300421 0.76651028 -392.39114 0 915200 -392.39114 -392.39114 0.64955651 1.2187776 0.84495264 -0.11506067 -392.39114 0 915300 -392.39114 -392.39114 0.5700313 0.89927012 0.87120399 -0.060380219 -392.39114 0 915400 -392.39114 -392.39114 0.13327467 -0.083231791 0.1670817 0.31597409 -392.39114 0 915491 -392.39114 -392.39114 4.3559812e-05 6.196508e-05 0.00066708636 -0.00059837201 -392.39114 0 Loop time of 0.271652 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.391013422 -392.391138644 -392.391138644 Force two-norm initial, final = 0.122695 5.45673e-06 Force max component initial, final = 0.116934 1.26276e-06 Final line search alpha, max atom move = 1 1.26276e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22904 | 0.22904 | 0.22904 | 0.0 | 84.31 Neigh | 0.0059404 | 0.0059404 | 0.0059404 | 0.0 | 2.19 Comm | 0.008919 | 0.008919 | 0.008919 | 0.0 | 3.28 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.13 Other | | 0.02733 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13097 ave 13097 max 13097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13097 Ave neighs/atom = 112.905 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915491 -392.39069 -392.39069 2.5076573 2.4399104 -2.2319117 7.3149732 -392.39069 0 915500 -392.3907 -392.3907 -2.2439972 -1.3600592 7.7882008 -13.160133 -392.3907 0 915600 -392.3907 -392.3907 0.32938729 -0.52434524 0.7556131 0.756894 -392.3907 0 915700 -392.3907 -392.3907 0.16873085 -0.070141285 0.47051602 0.1058178 -392.3907 0 915800 -392.3907 -392.3907 0.12432881 0.03891501 0.11275892 0.2213125 -392.3907 0 915827 -392.3907 -392.3907 -0.019360661 -0.046283799 0.013568587 -0.025366771 -392.3907 0 Loop time of 0.196724 on 1 procs for 336 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.390691089 -392.390697697 -392.390697697 Force two-norm initial, final = 0.0125542 0.000109767 Force max component initial, final = 0.00882894 5.58631e-05 Final line search alpha, max atom move = 1 5.58631e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16712 | 0.16712 | 0.16712 | 0.0 | 84.95 Neigh | 0.0023868 | 0.0023868 | 0.0023868 | 0.0 | 1.21 Comm | 0.0065088 | 0.0065088 | 0.0065088 | 0.0 | 3.31 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.13 Other | | 0.02039 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13093 ave 13093 max 13093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13093 Ave neighs/atom = 112.871 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915827 -392.39945 -392.39945 -32.427696 1.0973581 -16.289699 -82.090747 -392.39945 0 915900 -392.39955 -392.39955 -0.23277629 -0.13488207 -0.058912279 -0.50453452 -392.39955 0 916000 -392.39956 -392.39956 -0.038264926 -0.13553666 0.048065782 -0.027323902 -392.39956 0 916100 -392.39956 -392.39956 0.0010822107 -0.004433723 0.010700809 -0.0030204539 -392.39956 0 916200 -392.39956 -392.39956 0.0025276698 0.0041526998 0.00064385883 0.0027864508 -392.39956 0 916269 -392.39956 -392.39956 4.5966968e-05 -0.00021483162 -0.00018180816 0.00053454068 -392.39956 0 Loop time of 0.264072 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.399454504 -392.399555473 -392.399555473 Force two-norm initial, final = 0.105396 7.37585e-07 Force max component initial, final = 0.0990813 6.45172e-07 Final line search alpha, max atom move = 1 6.45172e-07 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22004 | 0.22004 | 0.22004 | 0.0 | 83.33 Neigh | 0.0077462 | 0.0077462 | 0.0077462 | 0.0 | 2.93 Comm | 0.0087516 | 0.0087516 | 0.0087516 | 0.0 | 3.31 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.13 Other | | 0.02711 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13086 ave 13086 max 13086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13086 Ave neighs/atom = 112.81 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916269 -392.41793 -392.41793 -72.641048 -13.643096 -28.320794 -175.95925 -392.41793 0 916300 -392.41832 -392.41832 -3.5552888 -4.0507394 -32.654966 26.039839 -392.41832 0 916400 -392.41835 -392.41835 -0.98439826 0.72797571 -0.80248031 -2.8786902 -392.41835 0 916500 -392.41835 -392.41835 0.0043573461 -0.0067941594 -0.007894859 0.027761057 -392.41835 0 916600 -392.41835 -392.41835 -0.00014447992 0.0012789479 0.0011880194 -0.0029004071 -392.41835 0 916621 -392.41835 -392.41835 0.00031990912 0.00066937026 0.00016556479 0.00012479232 -392.41835 0 Loop time of 0.217202 on 1 procs for 352 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 = -392.41793042 -392.418351461 -392.418351461 Force two-norm initial, final = 0.224101 1.06389e-06 Force max component initial, final = 0.212364 8.07741e-07 Final line search alpha, max atom move = 1 8.07741e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17448 | 0.17448 | 0.17448 | 0.0 | 80.33 Neigh | 0.013634 | 0.013634 | 0.013634 | 0.0 | 6.28 Comm | 0.0075495 | 0.0075495 | 0.0075495 | 0.0 | 3.48 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.12 Other | | 0.02121 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916621 -392.44676 -392.44676 -101.64741 -8.9937219 -33.355952 -262.59257 -392.44676 0 916700 -392.44765 -392.44765 -0.015023868 -6.7245722 8.5404208 -1.8609202 -392.44765 0 916800 -392.44767 -392.44767 -0.077121542 -0.68666905 -0.25742985 0.71273428 -392.44767 0 916900 -392.44767 -392.44767 0.15984838 0.78817119 0.66299975 -0.9716258 -392.44767 0 917000 -392.44767 -392.44767 -0.34074674 -0.25137691 -0.29613492 -0.47472841 -392.44767 0 917100 -392.44767 -392.44767 -0.0046100293 0.002266285 0.0047098703 -0.020806243 -392.44767 0 917156 -392.44767 -392.44767 -3.552982e-05 -0.0002971547 6.4791465e-05 0.00012577377 -392.44767 0 Loop time of 0.323711 on 1 procs for 535 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.446756842 -392.447666234 -392.447666234 Force two-norm initial, final = 0.331783 5.1048e-07 Force max component initial, final = 0.316876 3.58505e-07 Final line search alpha, max atom move = 1 3.58505e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25487 | 0.25487 | 0.25487 | 0.0 | 78.73 Neigh | 0.026555 | 0.026555 | 0.026555 | 0.0 | 8.20 Comm | 0.011407 | 0.011407 | 0.011407 | 0.0 | 3.52 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.12 Other | | 0.0304 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13110 Ave neighs/atom = 113.017 Neighbor list builds = 86 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917156 -392.48585 -392.48585 -116.54752 21.716588 -32.965612 -338.39353 -392.48585 0 917200 -392.48725 -392.48725 -11.664324 -0.8103359 -7.7831347 -26.3995 -392.48725 0 917300 -392.48732 -392.48732 -1.4188624 -2.2696636 -1.5544993 -0.43242423 -392.48732 0 917400 -392.48733 -392.48733 -0.26653844 0.84262399 1.1527712 -2.7950105 -392.48733 0 917500 -392.48733 -392.48733 -0.038947077 -0.031452891 -0.069680089 -0.015708253 -392.48733 0 917600 -392.48733 -392.48733 -6.8640924e-06 -4.3777836e-06 3.0358536e-07 -1.6518079e-05 -392.48733 0 917700 -392.48733 -392.48733 -7.6671761e-07 8.9862691e-08 -1.2243423e-06 -1.1656732e-06 -392.48733 0 917800 -392.48733 -392.48733 -1.6169043e-08 -1.8377551e-08 -1.735908e-08 -1.2770499e-08 -392.48733 0 917826 -392.48733 -392.48733 -4.5699635e-09 -5.4094137e-09 -4.9395113e-09 -3.3609654e-09 -392.48733 0 Loop time of 0.38931 on 1 procs for 670 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.485851102 -392.487327757 -392.487327757 Force two-norm initial, final = 0.426476 1.19977e-11 Force max component initial, final = 0.408264 6.52444e-12 Final line search alpha, max atom move = 1 6.52444e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32083 | 0.32083 | 0.32083 | 0.0 | 82.41 Neigh | 0.016642 | 0.016642 | 0.016642 | 0.0 | 4.27 Comm | 0.012977 | 0.012977 | 0.012977 | 0.0 | 3.33 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.04 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.12 Other | | 0.03826 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13125 ave 13125 max 13125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13125 Ave neighs/atom = 113.147 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917826 -392.53405 -392.53405 -122.20236 68.411959 -30.926695 -404.09235 -392.53405 0 917900 -392.53606 -392.53606 -14.013464 -8.0857193 -4.3598552 -29.594816 -392.53606 0 918000 -392.53612 -392.53612 -0.30704475 -0.07632766 0.14849851 -0.9933051 -392.53612 0 918100 -392.53613 -392.53613 -0.043963063 0.098610779 -0.023778256 -0.20672171 -392.53613 0 918200 -392.53613 -392.53613 0.035188988 0.0015255947 0.086577362 0.017464009 -392.53613 0 918300 -392.53613 -392.53613 -0.00089115912 -0.0011630516 -0.00082114244 -0.00068928327 -392.53613 0 918386 -392.53613 -392.53613 0.0003150968 9.9433895e-05 0.00037811988 0.00046773662 -392.53613 0 Loop time of 0.351843 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.534051312 -392.536125538 -392.536125538 Force two-norm initial, final = 0.513785 7.57714e-07 Force max component initial, final = 0.487416 5.64224e-07 Final line search alpha, max atom move = 1 5.64224e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2776 | 0.2776 | 0.2776 | 0.0 | 78.90 Neigh | 0.027855 | 0.027855 | 0.027855 | 0.0 | 7.92 Comm | 0.012337 | 0.012337 | 0.012337 | 0.0 | 3.51 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.12 Other | | 0.03353 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918386 -392.58965 -392.58965 -136.15437 91.435381 -29.61027 -470.28821 -392.58965 0 918400 -392.59204 -392.59204 -83.316083 -90.432158 -76.415202 -83.100889 -392.59204 0 918500 -392.59243 -392.59243 3.3716444 2.5459282 4.3415671 3.2274378 -392.59243 0 918600 -392.59245 -392.59245 3.6740335 1.2963318 5.5041753 4.2215935 -392.59245 0 918700 -392.59245 -392.59245 -0.72150491 0.31741371 -0.89637296 -1.5855555 -392.59245 0 918800 -392.59245 -392.59245 -0.0071337231 -0.030968847 0.0014021813 0.0081654966 -392.59245 0 918900 -392.59245 -392.59245 -0.00090248899 -0.0042610127 0.003099096 -0.0015455503 -392.59245 0 919000 -392.59245 -392.59245 0.00026274967 9.9498136e-05 0.00033114678 0.00035760409 -392.59245 0 919100 -392.59245 -392.59245 7.76388e-06 1.0494159e-05 4.2829247e-07 1.2369189e-05 -392.59245 0 919200 -392.59245 -392.59245 6.0110806e-08 4.6566557e-08 8.4959712e-08 4.8806149e-08 -392.59245 0 919256 -392.59245 -392.59245 -5.6368148e-10 -3.056506e-10 2.4794447e-10 -1.6333383e-09 -392.59245 0 Loop time of 0.500741 on 1 procs for 870 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 = -392.589650362 -392.592448567 -392.592448567 Force two-norm initial, final = 0.599546 2.96499e-12 Force max component initial, final = 0.567126 1.96986e-12 Final line search alpha, max atom move = 1 1.96986e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41427 | 0.41427 | 0.41427 | 0.0 | 82.73 Neigh | 0.020046 | 0.020046 | 0.020046 | 0.0 | 4.00 Comm | 0.016658 | 0.016658 | 0.016658 | 0.0 | 3.33 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.14 Other | | 0.04889 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919256 -392.65218 -392.65218 -173.48663 58.279876 -24.816193 -553.92357 -392.65218 0 919300 -392.65583 -392.65583 11.801631 -31.40479 32.725523 34.084158 -392.65583 0 919400 -392.65602 -392.65602 1.7086176 -1.825147 3.8255705 3.1254293 -392.65602 0 919500 -392.65602 -392.65602 0.33939897 2.3951395 -1.8063663 0.42942376 -392.65602 0 919600 -392.65602 -392.65602 0.19716615 0.9831474 -0.19648578 -0.19516316 -392.65602 0 919700 -392.65602 -392.65602 -0.025679128 -0.13076341 0.042068566 0.011657461 -392.65602 0 919788 -392.65602 -392.65602 -0.0037648041 0.00080289628 -0.0062452014 -0.0058521072 -392.65602 0 Loop time of 0.31886 on 1 procs for 532 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 = -392.652177916 -392.656021083 -392.656021083 Force two-norm initial, final = 0.696142 1.78824e-05 Force max component initial, final = 0.667807 7.5271e-06 Final line search alpha, max atom move = 1 7.5271e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25594 | 0.25594 | 0.25594 | 0.0 | 80.27 Neigh | 0.02125 | 0.02125 | 0.02125 | 0.0 | 6.66 Comm | 0.011006 | 0.011006 | 0.011006 | 0.0 | 3.45 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.11 Other | | 0.03024 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919788 -392.722 -392.722 -206.23907 35.543979 -20.342655 -633.91852 -392.722 0 919800 -392.72613 -392.72613 -25.63764 -81.756436 -15.286146 20.129663 -392.72613 0 919900 -392.7269 -392.7269 18.173443 37.333595 -2.5617452 19.748479 -392.7269 0 920000 -392.72696 -392.72696 -0.06541575 -1.1905439 0.29772222 0.69657446 -392.72696 0 920100 -392.72696 -392.72696 0.13805469 -0.29350026 0.27720407 0.43046027 -392.72696 0 920200 -392.72697 -392.72697 -0.005895983 0.0077358088 0.011035505 -0.036459262 -392.72697 0 920299 -392.72697 -392.72697 -0.00059821938 -0.0002131399 -0.0015695758 -1.1942487e-05 -392.72697 0 Loop time of 0.315849 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.72200138 -392.726965065 -392.726965065 Force two-norm initial, final = 0.791863 5.45247e-06 Force max component initial, final = 0.764003 1.891e-06 Final line search alpha, max atom move = 1 1.891e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24378 | 0.24378 | 0.24378 | 0.0 | 77.18 Neigh | 0.03162 | 0.03162 | 0.03162 | 0.0 | 10.01 Comm | 0.011325 | 0.011325 | 0.011325 | 0.0 | 3.59 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.11 Other | | 0.02868 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920299 -392.79875 -392.79875 -235.39918 7.2063277 -19.302784 -694.10107 -392.79875 0 920300 -392.799 -392.799 176.10077 263.96071 247.18433 17.157272 -392.799 0 920400 -392.8047 -392.8047 0.44589534 -1.1205401 0.87643361 1.5817925 -392.8047 0 920500 -392.80471 -392.80471 -0.080089121 0.084722015 -0.27107236 -0.053917021 -392.80471 0 920600 -392.80471 -392.80471 -0.26438353 -0.16716699 -0.45929998 -0.16668363 -392.80471 0 920700 -392.80471 -392.80471 0.0017480322 0.0024057563 0.0029906307 -0.00015229035 -392.80471 0 920800 -392.80471 -392.80471 0.00011953172 0.00013981194 0.00013928181 7.9501406e-05 -392.80471 0 920804 -392.80471 -392.80471 3.5667747e-05 6.6665365e-05 0.00013745708 -9.7119201e-05 -392.80471 0 Loop time of 0.302515 on 1 procs for 505 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.798748808 -392.804711403 -392.804711403 Force two-norm initial, final = 0.86482 2.18575e-07 Force max component initial, final = 0.83622 1.65534e-07 Final line search alpha, max atom move = 1 1.65534e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24208 | 0.24208 | 0.24208 | 0.0 | 80.02 Neigh | 0.020758 | 0.020758 | 0.020758 | 0.0 | 6.86 Comm | 0.010656 | 0.010656 | 0.010656 | 0.0 | 3.52 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.12 Other | | 0.02854 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920804 -392.88075 -392.88075 -247.20075 -14.877485 -14.530267 -712.19449 -392.88075 0 920900 -392.88701 -392.88701 -10.433884 -3.318103 -12.531797 -15.451752 -392.88701 0 921000 -392.88702 -392.88702 0.21339501 0.89768394 -1.1352438 0.87774486 -392.88702 0 921100 -392.88702 -392.88702 -0.052894003 -0.019197056 -0.085966284 -0.05351867 -392.88702 0 921200 -392.88702 -392.88702 -7.6390222e-06 -1.7198513e-05 -8.7260954e-06 3.0075416e-06 -392.88702 0 921300 -392.88702 -392.88702 -3.3757599e-08 -8.0766636e-08 1.6973933e-07 -1.9024549e-07 -392.88702 0 921320 -392.88702 -392.88702 -4.3427307e-09 -4.5466459e-08 5.7311863e-08 -2.4873596e-08 -392.88702 0 Loop time of 0.311806 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.880748277 -392.887021293 -392.887021293 Force two-norm initial, final = 0.887508 2.47072e-10 Force max component initial, final = 0.857656 6.8989e-11 Final line search alpha, max atom move = 1 6.8989e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24843 | 0.24843 | 0.24843 | 0.0 | 79.67 Neigh | 0.022576 | 0.022576 | 0.022576 | 0.0 | 7.24 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 3.44 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.12 Other | | 0.02959 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921320 -392.9635 -392.9635 -234.30986 -37.042361 6.2247503 -672.11198 -392.9635 0 921400 -392.96904 -392.96904 -5.1148475 -11.877599 -3.1634151 -0.30352871 -392.96904 0 921500 -392.96914 -392.96914 -0.071434532 1.3423427 -0.5451233 -1.011523 -392.96914 0 921600 -392.96914 -392.96914 -0.14684224 -0.21135375 -0.032200944 -0.19697202 -392.96914 0 921700 -392.96914 -392.96914 -0.0055189657 -0.011989241 -0.021903849 0.017336192 -392.96914 0 921800 -392.96914 -392.96914 -0.00083039786 -0.0018227972 -0.0012241014 0.00055570496 -392.96914 0 921900 -392.96914 -392.96914 -1.4958847e-05 -3.5283903e-05 -7.2965825e-05 6.3373188e-05 -392.96914 0 922000 -392.96914 -392.96914 -9.1314536e-07 2.9622004e-06 -1.108557e-05 5.3839338e-06 -392.96914 0 922070 -392.96914 -392.96914 2.2113519e-06 1.7482019e-06 3.043056e-06 1.8427977e-06 -392.96914 0 Loop time of 0.467026 on 1 procs for 750 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.96350037 -392.96913785 -392.96913785 Force two-norm initial, final = 0.839577 4.78475e-09 Force max component initial, final = 0.80905 3.66162e-09 Final line search alpha, max atom move = 1 3.66162e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38219 | 0.38219 | 0.38219 | 0.0 | 81.84 Neigh | 0.027441 | 0.027441 | 0.027441 | 0.0 | 5.88 Comm | 0.0151 | 0.0151 | 0.0151 | 0.0 | 3.23 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.12 Other | | 0.04161 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922070 -393.03995 -393.03995 -192.38011 -52.739434 44.338936 -568.73984 -393.03995 0 922100 -393.0438 -393.0438 -5.8284644 -4.2209318 5.3992915 -18.663753 -393.0438 0 922200 -393.04412 -393.04412 1.5394302 4.9736839 1.4456662 -1.8010593 -393.04412 0 922300 -393.04412 -393.04412 -0.13166073 0.027789269 -0.40400101 -0.018770457 -393.04412 0 922400 -393.04412 -393.04412 -0.051428199 -0.17713055 0.10823022 -0.08538427 -393.04412 0 922500 -393.04412 -393.04412 0.0099620134 0.01372682 0.01555953 0.00059968965 -393.04412 0 922505 -393.04412 -393.04412 -0.026558636 -0.036557688 -0.010057691 -0.033060528 -393.04412 0 Loop time of 0.278101 on 1 procs for 435 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 = -393.039954466 -393.044124925 -393.044124925 Force two-norm initial, final = 0.71614 6.48781e-05 Force max component initial, final = 0.684367 4.39728e-05 Final line search alpha, max atom move = 1 4.39728e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21903 | 0.21903 | 0.21903 | 0.0 | 78.76 Neigh | 0.022275 | 0.022275 | 0.022275 | 0.0 | 8.01 Comm | 0.0098259 | 0.0098259 | 0.0098259 | 0.0 | 3.53 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.13 Other | | 0.02651 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13213 ave 13213 max 13213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13213 Ave neighs/atom = 113.905 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922505 -393.10207 -393.10207 -133.47781 -72.675053 92.150894 -419.90927 -393.10207 0 922600 -393.10448 -393.10448 0.61763223 -19.382069 -18.778431 40.013397 -393.10448 0 922700 -393.10449 -393.10449 -0.028229665 1.6027828 -0.1428179 -1.5446539 -393.10449 0 922800 -393.10449 -393.10449 0.25962111 1.1715088 0.58146473 -0.97411019 -393.10449 0 922900 -393.1045 -393.1045 -0.035123397 -0.11715955 -0.066088235 0.077877591 -393.1045 0 923000 -393.1045 -393.1045 -0.03990518 0.11808766 -0.047561597 -0.1902416 -393.1045 0 923100 -393.1045 -393.1045 0.00095963557 -0.00094601717 0.011420049 -0.0075951248 -393.1045 0 923200 -393.1045 -393.1045 0.013867018 0.039233849 0.0068405854 -0.004473381 -393.1045 0 923300 -393.1045 -393.1045 1.7509897e-06 1.0256038e-05 9.8160334e-06 -1.4819102e-05 -393.1045 0 923399 -393.1045 -393.1045 6.0253448e-08 5.8853391e-08 5.8282883e-08 6.362407e-08 -393.1045 0 Loop time of 0.553303 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.102071422 -393.104495403 -393.104495403 Force two-norm initial, final = 0.54593 1.3648e-10 Force max component initial, final = 0.50514 7.65521e-11 Final line search alpha, max atom move = 1 7.65521e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44968 | 0.44968 | 0.44968 | 0.0 | 81.27 Neigh | 0.029457 | 0.029457 | 0.029457 | 0.0 | 5.32 Comm | 0.018876 | 0.018876 | 0.018876 | 0.0 | 3.41 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.13 Other | | 0.05444 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 90 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923399 -393.14402 -393.14402 -82.40556 -115.60728 132.12535 -263.73476 -393.14402 0 923400 -393.14409 -393.14409 98.280937 69.92174 160.04117 64.879903 -393.14409 0 923500 -393.14507 -393.14507 -6.0675916 -6.5970856 -4.2855123 -7.3201767 -393.14507 0 923600 -393.14508 -393.14508 -1.432028 -2.0836681 -0.71675604 -1.4956597 -393.14508 0 923700 -393.14508 -393.14508 0.11671778 0.32275441 -0.29407572 0.32147466 -393.14508 0 923800 -393.14508 -393.14508 -0.028786251 -0.024547671 -0.024583407 -0.037227676 -393.14508 0 923900 -393.14508 -393.14508 -0.0048033203 -0.01033544 -0.002805257 -0.001269264 -393.14508 0 924000 -393.14508 -393.14508 -6.1063864e-06 -5.7982986e-06 -5.1597808e-06 -7.3610797e-06 -393.14508 0 924100 -393.14508 -393.14508 -7.9568606e-07 -5.0129801e-07 -1.1101404e-06 -7.7561979e-07 -393.14508 0 Loop time of 0.409642 on 1 procs for 701 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.144023332 -393.145077971 -393.145077971 Force two-norm initial, final = 0.394153 1.74868e-09 Force max component initial, final = 0.31721 1.3348e-09 Final line search alpha, max atom move = 1 1.3348e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33654 | 0.33654 | 0.33654 | 0.0 | 82.15 Neigh | 0.019045 | 0.019045 | 0.019045 | 0.0 | 4.65 Comm | 0.013718 | 0.013718 | 0.013718 | 0.0 | 3.35 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.13 Other | | 0.03969 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924100 -393.16411 -393.16411 -32.200251 -149.49283 170.8491 -117.95702 -393.16411 0 924200 -393.16438 -393.16438 1.1109198 1.184487 1.79104 0.35723241 -393.16438 0 924300 -393.16438 -393.16438 0.099878556 0.5313113 -0.12422915 -0.10744648 -393.16438 0 924400 -393.16438 -393.16438 -0.0030469689 -0.0027478856 -0.0057425361 -0.0006504849 -393.16438 0 924500 -393.16438 -393.16438 -9.5409329e-07 7.6724553e-06 -1.0608837e-05 7.4102141e-08 -393.16438 0 924600 -393.16438 -393.16438 -1.4001716e-08 -2.7018524e-08 9.8787517e-09 -2.4865376e-08 -393.16438 0 924612 -393.16438 -393.16438 -3.5982496e-08 -3.3748941e-08 -2.5016151e-08 -4.9182395e-08 -393.16438 0 Loop time of 0.298133 on 1 procs for 512 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 = -393.164111182 -393.16437666 -393.16437666 Force two-norm initial, final = 0.311224 8.43023e-11 Force max component initial, final = 0.205469 5.91524e-11 Final line search alpha, max atom move = 1 5.91524e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24835 | 0.24835 | 0.24835 | 0.0 | 83.30 Neigh | 0.01002 | 0.01002 | 0.01002 | 0.0 | 3.36 Comm | 0.0099006 | 0.0099006 | 0.0099006 | 0.0 | 3.32 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.14 Other | | 0.02934 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13208 ave 13208 max 13208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13208 Ave neighs/atom = 113.862 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924612 -393.16358 -393.16358 15.098258 -173.10729 200.71374 17.688328 -393.16358 0 924700 -393.16366 -393.16366 2.2054548 3.1582386 0.95461281 2.5035129 -393.16366 0 924800 -393.16366 -393.16366 -0.35581025 -0.21373537 -0.71012342 -0.14357195 -393.16366 0 924900 -393.16366 -393.16366 -0.14605556 -0.31163563 -0.11022154 -0.016309512 -393.16366 0 925000 -393.16366 -393.16366 -0.035959264 -0.073909516 -0.13138628 0.097418006 -393.16366 0 925100 -393.16366 -393.16366 -0.01380507 0.0066768245 -0.0080306603 -0.040061375 -393.16366 0 925200 -393.16366 -393.16366 -0.0026340779 0.0020264222 -0.00097875793 -0.0089498979 -393.16366 0 925258 -393.16366 -393.16366 -0.015254832 -0.0070914819 -0.015584474 -0.02308854 -393.16366 0 Loop time of 0.393565 on 1 procs for 646 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.163578636 -393.163664389 -393.163664389 Force two-norm initial, final = 0.319818 4.0205e-05 Force max component initial, final = 0.241375 2.77662e-05 Final line search alpha, max atom move = 1 2.77662e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33863 | 0.33863 | 0.33863 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012465 | 0.012465 | 0.012465 | 0.0 | 3.17 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.15 Other | | 0.04178 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925258 -393.14599 -393.14599 35.527683 -217.07855 201.44767 122.21393 -393.14599 0 925300 -393.14628 -393.14628 -4.3967732 1.9000439 -15.519511 0.42914728 -393.14628 0 925400 -393.14629 -393.14629 -0.23791321 -0.78756582 0.060612615 0.013213588 -393.14629 0 925500 -393.14629 -393.14629 -0.21261511 -0.48288385 0.01276866 -0.16773014 -393.14629 0 925600 -393.14629 -393.14629 -0.087632577 0.03277728 -0.21652947 -0.079145537 -393.14629 0 925700 -393.14629 -393.14629 6.7878882e-05 0.0072396747 -0.0039399638 -0.0030960742 -393.14629 0 925718 -393.14629 -393.14629 0.0029584414 0.0036396857 0.0031463091 0.0020893294 -393.14629 0 Loop time of 0.272623 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.145994578 -393.146286652 -393.146286652 Force two-norm initial, final = 0.388157 9.38505e-06 Force max component initial, final = 0.26106 4.3788e-06 Final line search alpha, max atom move = 1 4.3788e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22687 | 0.22687 | 0.22687 | 0.0 | 83.22 Neigh | 0.009145 | 0.009145 | 0.009145 | 0.0 | 3.35 Comm | 0.0089481 | 0.0089481 | 0.0089481 | 0.0 | 3.28 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.13 Other | | 0.02723 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925718 -393.11656 -393.11656 46.11205 -238.96386 187.35645 189.94356 -393.11656 0 925800 -393.11712 -393.11712 0.088172783 2.5113286 -3.6363214 1.3895111 -393.11712 0 925900 -393.11713 -393.11713 0.10013552 0.028053968 0.24054739 0.031805208 -393.11713 0 926000 -393.11713 -393.11713 0.19869026 0.16570078 0.31673259 0.11363742 -393.11713 0 926100 -393.11713 -393.11713 -0.0014949627 -0.0024957717 -0.0011815568 -0.00080755954 -393.11713 0 926200 -393.11713 -393.11713 5.9030619e-07 -4.9010671e-07 2.5273065e-06 -2.6628122e-07 -393.11713 0 926300 -393.11713 -393.11713 -1.2418803e-08 -2.3515032e-08 -2.3401909e-08 9.6605331e-09 -393.11713 0 926385 -393.11713 -393.11713 -7.4217707e-09 -1.6890271e-08 7.595491e-10 -6.1345905e-09 -393.11713 0 Loop time of 0.395706 on 1 procs for 667 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 = -393.116563862 -393.117126733 -393.117126733 Force two-norm initial, final = 0.436602 2.22675e-11 Force max component initial, final = 0.287392 2.03216e-11 Final line search alpha, max atom move = 1 2.03216e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33222 | 0.33222 | 0.33222 | 0.0 | 83.96 Neigh | 0.0099158 | 0.0099158 | 0.0099158 | 0.0 | 2.51 Comm | 0.012961 | 0.012961 | 0.012961 | 0.0 | 3.28 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.13 Other | | 0.03998 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926385 -393.08101 -393.08101 71.785337 -195.21326 175.12766 235.4416 -393.08101 0 926400 -393.08169 -393.08169 -7.5574805 -0.49876183 -57.888394 35.714714 -393.08169 0 926500 -393.08179 -393.08179 -2.0484744 -3.4919804 -3.2768252 0.62338244 -393.08179 0 926600 -393.08179 -393.08179 -0.18286704 -0.25955291 -0.23777753 -0.051270675 -393.08179 0 926700 -393.08179 -393.08179 0.2804795 0.23843916 0.44299575 0.1600036 -393.08179 0 926800 -393.08179 -393.08179 0.0018693604 0.0016033874 0.0022002672 0.0018044265 -393.08179 0 926900 -393.08179 -393.08179 2.5443076e-05 -3.4072483e-05 6.9589028e-05 4.0812684e-05 -393.08179 0 927000 -393.08179 -393.08179 -5.9107091e-07 -5.7449451e-07 -7.2855997e-07 -4.7015825e-07 -393.08179 0 927100 -393.08179 -393.08179 3.4489102e-09 1.231667e-08 -9.2951163e-09 7.3251769e-09 -393.08179 0 927107 -393.08179 -393.08179 6.6219417e-09 6.6680557e-09 1.0370357e-08 2.8274119e-09 -393.08179 0 Loop time of 0.425762 on 1 procs for 722 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.081006586 -393.081787989 -393.081787989 Force two-norm initial, final = 0.43281 1.53274e-11 Force max component initial, final = 0.283171 1.24714e-11 Final line search alpha, max atom move = 1 1.24714e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35585 | 0.35585 | 0.35585 | 0.0 | 83.58 Neigh | 0.012141 | 0.012141 | 0.012141 | 0.0 | 2.85 Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 3.30 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.13 Other | | 0.04303 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927107 -393.0455 -393.0455 95.71724 -113.68056 155.37819 245.45409 -393.0455 0 927200 -393.04632 -393.04632 -0.33237925 -0.15753198 -0.22812525 -0.61148053 -393.04632 0 927300 -393.04632 -393.04632 -0.014168431 0.027433301 0.56433525 -0.63427385 -393.04632 0 927400 -393.04632 -393.04632 -0.15694493 -0.25106976 -0.46702985 0.2472648 -393.04632 0 927500 -393.04632 -393.04632 -0.02182851 -0.11309527 0.072321905 -0.024712161 -393.04632 0 927600 -393.04632 -393.04632 -0.13420377 -0.025649448 -0.13480404 -0.24215782 -393.04632 0 927700 -393.04632 -393.04632 -0.002106061 -0.0073343171 -0.001799533 0.0028156673 -393.04632 0 927800 -393.04632 -393.04632 -0.00085942887 -0.00062470747 -0.0029408657 0.00098728655 -393.04632 0 927900 -393.04632 -393.04632 2.0860188e-05 2.1681066e-05 1.9671596e-05 2.1227904e-05 -393.04632 0 928000 -393.04632 -393.04632 1.6269801e-08 -8.063313e-08 9.0330555e-08 3.9111979e-08 -393.04632 0 928047 -393.04632 -393.04632 -1.4243871e-08 -1.0413723e-08 -2.1000643e-08 -1.1317247e-08 -393.04632 0 Loop time of 0.558216 on 1 procs for 940 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.04549842 -393.046323666 -393.046323666 Force two-norm initial, final = 0.38644 3.47353e-11 Force max component initial, final = 0.295239 2.52602e-11 Final line search alpha, max atom move = 1 2.52602e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47096 | 0.47096 | 0.47096 | 0.0 | 84.37 Neigh | 0.010582 | 0.010582 | 0.010582 | 0.0 | 1.90 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 3.25 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.14 Other | | 0.0576 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13181 ave 13181 max 13181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13181 Ave neighs/atom = 113.629 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928047 -393.01482 -393.01482 95.153395 -53.600509 126.15143 212.90927 -393.01482 0 928100 -393.01546 -393.01546 5.2409319 10.697754 0.17535498 4.8496862 -393.01546 0 928200 -393.01547 -393.01547 -1.056147 -1.0632654 -0.59535241 -1.5098232 -393.01547 0 928300 -393.01547 -393.01547 -0.32173831 -0.54397535 0.1233827 -0.54462227 -393.01547 0 928400 -393.01547 -393.01547 0.02583332 0.083076885 0.23746779 -0.24304471 -393.01547 0 928500 -393.01547 -393.01547 0.00026920436 -0.00087135185 0.0056006456 -0.0039216806 -393.01547 0 928600 -393.01547 -393.01547 -5.7556338e-05 2.3006879e-05 0.00013695518 -0.00033263107 -393.01547 0 928700 -393.01547 -393.01547 -1.4718366e-05 -1.8395221e-05 -5.2190542e-06 -2.0540822e-05 -393.01547 0 928800 -393.01547 -393.01547 1.8662441e-07 1.1125682e-07 2.3029637e-07 2.1832004e-07 -393.01547 0 928874 -393.01547 -393.01547 -7.9262598e-09 -4.7529402e-09 -1.5263693e-08 -3.7621463e-09 -393.01547 0 Loop time of 0.499806 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.01482498 -393.015473622 -393.015473622 Force two-norm initial, final = 0.315837 2.19359e-11 Force max component initial, final = 0.256125 1.83629e-11 Final line search alpha, max atom move = 1 1.83629e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41587 | 0.41587 | 0.41587 | 0.0 | 83.21 Neigh | 0.015887 | 0.015887 | 0.015887 | 0.0 | 3.18 Comm | 0.016642 | 0.016642 | 0.016642 | 0.0 | 3.33 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.13 Other | | 0.05061 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12977 ave 12977 max 12977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12977 Ave neighs/atom = 111.871 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928874 -392.9914 -392.9914 71.906708 -33.685194 90.86161 158.54371 -392.9914 0 928900 -392.99176 -392.99176 -4.2878024 0.43258235 -19.796011 6.5000209 -392.99176 0 929000 -392.99178 -392.99178 0.13064871 0.9658315 1.4809903 -2.0548757 -392.99178 0 929100 -392.99178 -392.99178 0.0017328177 0.24789835 -0.50225603 0.25955613 -392.99178 0 929200 -392.99178 -392.99178 0.19904633 0.2602015 0.65008668 -0.31314919 -392.99178 0 929300 -392.99178 -392.99178 -0.01098331 -0.0085891349 0.038584059 -0.062944853 -392.99178 0 929400 -392.99178 -392.99178 -0.0024423279 -0.0043496526 0.014245826 -0.017223157 -392.99178 0 929420 -392.99178 -392.99178 -0.0060007712 -0.011431586 -0.0052246701 -0.0013460574 -392.99178 0 Loop time of 0.346489 on 1 procs for 546 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 = -392.991400124 -392.991779123 -392.991779123 Force two-norm initial, final = 0.232545 2.71775e-05 Force max component initial, final = 0.190748 1.37558e-05 Final line search alpha, max atom move = 1 1.37558e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28302 | 0.28302 | 0.28302 | 0.0 | 81.68 Neigh | 0.015942 | 0.015942 | 0.015942 | 0.0 | 4.60 Comm | 0.011665 | 0.011665 | 0.011665 | 0.0 | 3.37 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.13 Other | | 0.03532 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12946 ave 12946 max 12946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12946 Ave neighs/atom = 111.603 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929420 -392.97588 -392.97588 38.633488 -33.778814 53.732225 95.947053 -392.97588 0 929500 -392.97602 -392.97602 -3.0848804 -3.8712759 -2.8168854 -2.5664801 -392.97602 0 929600 -392.97602 -392.97602 -0.1063104 0.39406517 -0.96266074 0.24966437 -392.97602 0 929692 -392.97602 -392.97602 -0.0038820424 -0.009922325 -0.021647187 0.019923385 -392.97602 0 Loop time of 0.151737 on 1 procs for 272 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.975878239 -392.976023416 -392.976023416 Force two-norm initial, final = 0.143893 5.94064e-05 Force max component initial, final = 0.115448 2.60475e-05 Final line search alpha, max atom move = 1 2.60475e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12834 | 0.12834 | 0.12834 | 0.0 | 84.58 Neigh | 0.0030675 | 0.0030675 | 0.0030675 | 0.0 | 2.02 Comm | 0.0049014 | 0.0049014 | 0.0049014 | 0.0 | 3.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.15 Other | | 0.01518 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12951 ave 12951 max 12951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12951 Ave neighs/atom = 111.647 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929692 -392.96833 -392.96833 10.918524 -20.510953 18.062105 35.204422 -392.96833 0 929700 -392.96835 -392.96835 -4.4546946 -2.5549898 -6.9727716 -3.8363224 -392.96835 0 929800 -392.96835 -392.96835 -0.1106715 0.05858211 -0.15990924 -0.23068736 -392.96835 0 929900 -392.96835 -392.96835 -0.39436014 -0.076402354 -0.62636238 -0.48031568 -392.96835 0 930000 -392.96835 -392.96835 -0.010722187 -0.011220075 -0.020015592 -0.00093089248 -392.96835 0 930100 -392.96835 -392.96835 0.016027854 0.0095019564 0.0056277576 0.032953849 -392.96835 0 930171 -392.96835 -392.96835 -0.0004897663 -0.00077455412 -0.00052467216 -0.0001700726 -392.96835 0 Loop time of 0.262134 on 1 procs for 479 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 = -392.968331141 -392.968352406 -392.968352406 Force two-norm initial, final = 0.0556289 1.14552e-06 Force max component initial, final = 0.0423618 9.32066e-07 Final line search alpha, max atom move = 1 9.32066e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22421 | 0.22421 | 0.22421 | 0.0 | 85.53 Neigh | 0.0024052 | 0.0024052 | 0.0024052 | 0.0 | 0.92 Comm | 0.0084488 | 0.0084488 | 0.0084488 | 0.0 | 3.22 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.13 Other | | 0.02663 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930171 -392.96889 -392.96889 -8.1878762 12.544265 -16.159306 -20.948588 -392.96889 0 930200 -392.9689 -392.9689 -0.05014245 0.37986197 -0.1742016 -0.35608773 -392.9689 0 930300 -392.9689 -392.9689 0.081873076 0.095848186 -0.06107611 0.21084715 -392.9689 0 930400 -392.9689 -392.9689 0.03499015 -0.011619308 -0.025141467 0.14173122 -392.9689 0 930500 -392.9689 -392.9689 0.026009466 0.013972473 0.04646429 0.017591635 -392.9689 0 930600 -392.9689 -392.9689 8.1304365e-05 0.00026139078 0.00025277439 -0.00027025208 -392.9689 0 930653 -392.9689 -392.9689 -0.00013567308 -0.00015717992 -9.8728365e-05 -0.00015111096 -392.9689 0 Loop time of 0.266075 on 1 procs for 482 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 = -392.968888511 -392.968902008 -392.968902008 Force two-norm initial, final = 0.037368 2.90635e-07 Force max component initial, final = 0.025208 1.89133e-07 Final line search alpha, max atom move = 1 1.89133e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22777 | 0.22777 | 0.22777 | 0.0 | 85.60 Neigh | 0.0023298 | 0.0023298 | 0.0023298 | 0.0 | 0.88 Comm | 0.008538 | 0.008538 | 0.008538 | 0.0 | 3.21 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.14 Other | | 0.02698 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930653 -392.97773 -392.97773 -33.714965 28.531477 -50.638876 -79.037494 -392.97773 0 930700 -392.97784 -392.97784 -3.1136076 3.8725335 -5.3809724 -7.8323839 -392.97784 0 930800 -392.97785 -392.97785 -1.0409695 -1.1012452 0.68536788 -2.7070311 -392.97785 0 930900 -392.97785 -392.97785 -0.2367614 -0.12903943 0.060912089 -0.64215687 -392.97785 0 931000 -392.97785 -392.97785 -0.22897779 -0.033777168 -0.048741727 -0.60441446 -392.97785 0 931100 -392.97785 -392.97785 -0.032902068 -0.038882851 -0.014673995 -0.045149357 -392.97785 0 931200 -392.97785 -392.97785 -0.0028007176 0.00097043548 -0.0033513318 -0.0060212566 -392.97785 0 931299 -392.97785 -392.97785 0.0019673382 0.0053467201 0.0029124347 -0.0023571402 -392.97785 0 Loop time of 0.367337 on 1 procs for 646 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.97772582 -392.977848869 -392.977848869 Force two-norm initial, final = 0.123385 1.23231e-05 Force max component initial, final = 0.0951067 6.43316e-06 Final line search alpha, max atom move = 1 6.43316e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3064 | 0.3064 | 0.3064 | 0.0 | 83.41 Neigh | 0.011492 | 0.011492 | 0.011492 | 0.0 | 3.13 Comm | 0.012214 | 0.012214 | 0.012214 | 0.0 | 3.33 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.13 Other | | 0.03666 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931299 -392.995 -392.995 -63.594958 30.1953 -85.518862 -135.46131 -392.995 0 931300 -392.99501 -392.99501 40.535233 85.084088 24.360871 12.16074 -392.99501 0 931400 -392.99534 -392.99534 -1.6767843 -0.1252274 -5.1572739 0.2521485 -392.99534 0 931500 -392.99535 -392.99535 0.12440141 0.015533285 0.28798191 0.069689023 -392.99535 0 931600 -392.99535 -392.99535 0.036345334 0.066858113 0.020687354 0.021490535 -392.99535 0 931700 -392.99535 -392.99535 0.00075892491 0.0010223381 0.00048532904 0.0007691076 -392.99535 0 931800 -392.99535 -392.99535 5.1408547e-09 -1.367042e-09 -1.9441862e-08 3.6231468e-08 -392.99535 0 931862 -392.99535 -392.99535 -3.3988955e-09 -4.3068825e-09 -1.0935448e-09 -4.7962593e-09 -392.99535 0 Loop time of 0.326716 on 1 procs for 563 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 = -392.995000598 -392.995346233 -392.995346233 Force two-norm initial, final = 0.20488 8.40361e-12 Force max component initial, final = 0.162994 5.77116e-12 Final line search alpha, max atom move = 1 5.77116e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27354 | 0.27354 | 0.27354 | 0.0 | 83.72 Neigh | 0.0081244 | 0.0081244 | 0.0081244 | 0.0 | 2.49 Comm | 0.011021 | 0.011021 | 0.011021 | 0.0 | 3.37 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.14 Other | | 0.0335 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13031 ave 13031 max 13031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13031 Ave neighs/atom = 112.336 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931862 -393.02029 -393.02029 -82.479237 48.407748 -118.04047 -177.80499 -393.02029 0 931900 -393.02085 -393.02085 -27.807666 -23.215121 -35.26904 -24.938836 -393.02085 0 932000 -393.02089 -393.02089 -0.22622431 -1.2176133 -0.12210952 0.6610499 -393.02089 0 932100 -393.02089 -393.02089 -0.07949794 -0.0041941854 -0.18468919 -0.049610441 -393.02089 0 932200 -393.02089 -393.02089 -0.019030655 -0.024924253 -0.021294602 -0.010873109 -393.02089 0 932300 -393.02089 -393.02089 6.1519889e-05 0.00035632947 0.00038027254 -0.00055204234 -393.02089 0 932400 -393.02089 -393.02089 -1.1855161e-07 3.8771691e-05 9.3737683e-06 -4.8501114e-05 -393.02089 0 932500 -393.02089 -393.02089 1.2338867e-07 4.1146491e-07 8.2594819e-07 -8.6724707e-07 -393.02089 0 932534 -393.02089 -393.02089 -9.275685e-09 1.1031699e-07 3.1430171e-08 -1.6957422e-07 -393.02089 0 Loop time of 0.41058 on 1 procs for 672 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 = -393.020293738 -393.020890087 -393.020890087 Force two-norm initial, final = 0.27433 3.24792e-10 Force max component initial, final = 0.213922 2.04024e-10 Final line search alpha, max atom move = 1 2.04024e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33149 | 0.33149 | 0.33149 | 0.0 | 80.74 Neigh | 0.022773 | 0.022773 | 0.022773 | 0.0 | 5.55 Comm | 0.014374 | 0.014374 | 0.014374 | 0.0 | 3.50 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.14 Other | | 0.04126 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932534 -393.05138 -393.05138 -76.651895 106.78594 -144.32494 -192.41668 -393.05138 0 932600 -393.05209 -393.05209 0.91306671 0.5760999 3.0739042 -0.910804 -393.05209 0 932700 -393.05211 -393.05211 2.156177 1.7437944 1.2836543 3.4410824 -393.05211 0 932800 -393.05211 -393.05211 -0.18257628 0.27732173 -0.48219972 -0.34285084 -393.05211 0 932900 -393.05211 -393.05211 -0.083055985 -0.26380356 0.45492813 -0.44029252 -393.05211 0 933000 -393.05211 -393.05211 0.00072814257 0.0014441555 0.000903137 -0.00016286477 -393.05211 0 933057 -393.05211 -393.05211 -0.0018125461 -0.0033884809 -0.00026296906 -0.0017861883 -393.05211 0 Loop time of 0.343288 on 1 procs for 523 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 = -393.05138052 -393.05210839 -393.05210839 Force two-norm initial, final = 0.327666 4.64856e-06 Force max component initial, final = 0.231472 4.07501e-06 Final line search alpha, max atom move = 1 4.07501e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28109 | 0.28109 | 0.28109 | 0.0 | 81.88 Neigh | 0.01356 | 0.01356 | 0.01356 | 0.0 | 3.95 Comm | 0.011847 | 0.011847 | 0.011847 | 0.0 | 3.45 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.14 Other | | 0.03621 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933057 -393.08367 -393.08367 -50.280105 189.36132 -162.70835 -177.49329 -393.08367 0 933100 -393.08432 -393.08432 19.827287 26.021629 31.360878 2.0993553 -393.08432 0 933200 -393.08434 -393.08434 0.56612462 0.89433792 0.32265621 0.48137975 -393.08434 0 933300 -393.08434 -393.08434 -0.0074538676 -0.0060282461 -0.0058755574 -0.010457799 -393.08434 0 933400 -393.08434 -393.08434 7.5547307e-05 0.0045886033 -0.00031065643 -0.004051305 -393.08434 0 933500 -393.08434 -393.08434 -1.919775e-07 7.787832e-08 -1.2047375e-06 5.5092665e-07 -393.08434 0 933600 -393.08434 -393.08434 -4.5371152e-09 -1.9095526e-08 3.8088944e-09 1.6752854e-09 -393.08434 0 933617 -393.08434 -393.08434 -2.6290004e-09 1.8773999e-09 -4.945833e-09 -4.8185682e-09 -393.08434 0 Loop time of 0.356505 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.083667443 -393.084342911 -393.084342911 Force two-norm initial, final = 0.376978 9.32322e-12 Force max component initial, final = 0.227768 5.94961e-12 Final line search alpha, max atom move = 1 5.94961e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29491 | 0.29491 | 0.29491 | 0.0 | 82.72 Neigh | 0.010873 | 0.010873 | 0.010873 | 0.0 | 3.05 Comm | 0.012099 | 0.012099 | 0.012099 | 0.0 | 3.39 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.03 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.14 Other | | 0.03803 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933617 -393.11122 -393.11122 -28.744769 237.8763 -175.85054 -148.26007 -393.11122 0 933700 -393.11173 -393.11173 0.35434528 1.4540308 -0.94762554 0.55663053 -393.11173 0 933800 -393.11173 -393.11173 -0.11747983 -0.10758279 -0.15946137 -0.085395347 -393.11173 0 933900 -393.11173 -393.11173 -0.20633304 -0.43208371 0.11818917 -0.30510457 -393.11173 0 934000 -393.11173 -393.11173 0.0049446931 0.015850307 0.029798238 -0.030814465 -393.11173 0 934100 -393.11173 -393.11173 0.00018582785 0.00025317143 0.00035979398 -5.5481855e-05 -393.11173 0 934200 -393.11173 -393.11173 1.2094406e-05 1.693768e-05 4.8825585e-05 -2.9480048e-05 -393.11173 0 934300 -393.11173 -393.11173 1.709855e-06 4.801478e-06 1.5899931e-06 -1.2619062e-06 -393.11173 0 934400 -393.11173 -393.11173 -6.3525622e-09 -7.2898793e-09 -9.2472452e-09 -2.5205623e-09 -393.11173 0 934459 -393.11173 -393.11173 -1.2862747e-08 -1.8379014e-08 -1.2260069e-08 -7.9491586e-09 -393.11173 0 Loop time of 0.543146 on 1 procs for 842 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.111219408 -393.111728067 -393.111728067 Force two-norm initial, final = 0.403366 2.94779e-11 Force max component initial, final = 0.286099 2.20957e-11 Final line search alpha, max atom move = 1 2.20957e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45647 | 0.45647 | 0.45647 | 0.0 | 84.04 Neigh | 0.0080903 | 0.0080903 | 0.0080903 | 0.0 | 1.49 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 3.34 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.15 Other | | 0.05951 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934459 -393.1286 -393.1286 -29.818504 215.80123 -193.52673 -111.73002 -393.1286 0 934500 -393.12888 -393.12888 -0.12295593 -7.2179849 -8.4337549 15.282872 -393.12888 0 934600 -393.12889 -393.12889 0.44814134 0.53258151 -0.49210288 1.3039454 -393.12889 0 934700 -393.12889 -393.12889 -0.08355024 0.1173383 0.02648853 -0.39447755 -393.12889 0 934800 -393.12889 -393.12889 -0.14555827 0.21813283 -0.21373863 -0.44106902 -393.12889 0 934900 -393.12889 -393.12889 -0.071544551 -0.13075091 -0.046353006 -0.037529742 -393.12889 0 935000 -393.12889 -393.12889 -0.054050503 -0.027096266 -0.068442328 -0.066612916 -393.12889 0 935100 -393.12889 -393.12889 -0.00027884483 6.5713448e-05 -0.00032625363 -0.00057599432 -393.12889 0 935200 -393.12889 -393.12889 9.4151176e-05 6.2697018e-05 1.2300935e-05 0.00020745558 -393.12889 0 935244 -393.12889 -393.12889 -5.5035659e-09 1.7475763e-07 -1.7034829e-07 -2.0920037e-08 -393.12889 0 Loop time of 0.530345 on 1 procs for 785 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 = -393.128596579 -393.128893251 -393.128893251 Force two-norm initial, final = 0.376411 8.6243e-10 Force max component initial, final = 0.259536 2.10091e-10 Final line search alpha, max atom move = 0.5 1.05045e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44193 | 0.44193 | 0.44193 | 0.0 | 83.33 Neigh | 0.010165 | 0.010165 | 0.010165 | 0.0 | 1.92 Comm | 0.016633 | 0.016633 | 0.016633 | 0.0 | 3.14 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.13 Other | | 0.06079 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935244 -393.13092 -393.13092 -24.592576 169.73443 -200.434 -43.078164 -393.13092 0 935300 -393.13101 -393.13101 0.13652613 -1.3473134 1.7209041 0.035987643 -393.13101 0 935400 -393.13101 -393.13101 0.66397971 0.65212435 0.032136164 1.3076786 -393.13101 0 935500 -393.13101 -393.13101 0.20203771 0.42971349 0.20226089 -0.025861246 -393.13101 0 935600 -393.13101 -393.13101 0.00063542011 -0.05043895 -0.050344545 0.10268975 -393.13101 0 935700 -393.13101 -393.13101 -3.0544402e-05 4.0731712e-05 0.00011124569 -0.00024361061 -393.13101 0 935800 -393.13101 -393.13101 -5.3851349e-06 -5.7259106e-06 -4.9224445e-06 -5.5070495e-06 -393.13101 0 935877 -393.13101 -393.13101 1.9983536e-07 -3.1525754e-07 6.3000738e-07 2.8475625e-07 -393.13101 0 Loop time of 0.425977 on 1 procs for 633 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 = -393.130916071 -393.131008779 -393.131008779 Force two-norm initial, final = 0.32049 9.73162e-10 Force max component initial, final = 0.241042 7.57836e-10 Final line search alpha, max atom move = 1 7.57836e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35898 | 0.35898 | 0.35898 | 0.0 | 84.27 Neigh | 0.0043716 | 0.0043716 | 0.0043716 | 0.0 | 1.03 Comm | 0.014105 | 0.014105 | 0.014105 | 0.0 | 3.31 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.14 Other | | 0.04782 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935877 -393.11437 -393.11437 15.37476 146.92492 -180.48312 79.68248 -393.11437 0 935900 -393.11457 -393.11457 7.6603407 10.345743 25.709029 -13.07375 -393.11457 0 936000 -393.11458 -393.11458 -0.25978455 -0.58212753 0.21818346 -0.41540957 -393.11458 0 936100 -393.11458 -393.11458 -0.21384562 0.014576795 -0.38671984 -0.26939381 -393.11458 0 936200 -393.11458 -393.11458 -0.078282897 0.061454394 -0.19583018 -0.10047291 -393.11458 0 936300 -393.11458 -393.11458 1.1676455e-05 -0.0017081913 -0.0011139659 0.0028571866 -393.11458 0 936400 -393.11458 -393.11458 -0.00012070462 -0.00013042182 -0.00012465623 -0.0001070358 -393.11458 0 936442 -393.11458 -393.11458 -2.9162738e-07 -3.0797244e-07 -3.0035882e-07 -2.6655087e-07 -393.11458 0 Loop time of 0.37189 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.114371154 -393.114583968 -393.114583968 Force two-norm initial, final = 0.298898 7.82044e-10 Force max component initial, final = 0.217042 3.70288e-10 Final line search alpha, max atom move = 1 3.70288e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31084 | 0.31084 | 0.31084 | 0.0 | 83.58 Neigh | 0.0071702 | 0.0071702 | 0.0071702 | 0.0 | 1.93 Comm | 0.012463 | 0.012463 | 0.012463 | 0.0 | 3.35 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.15 Other | | 0.04077 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936442 -393.07713 -393.07713 70.294722 120.40705 -147.01676 237.49387 -393.07713 0 936500 -393.07812 -393.07812 -3.2352285 -3.599241 -5.2712792 -0.83516518 -393.07812 0 936600 -393.07814 -393.07814 -0.37446704 0.035745404 -0.52104154 -0.63810499 -393.07814 0 936700 -393.07814 -393.07814 0.010552712 0.032942929 -0.012667675 0.011382883 -393.07814 0 936800 -393.07814 -393.07814 -0.0046083877 -0.0035793601 -0.013435792 0.0031899892 -393.07814 0 936900 -393.07814 -393.07814 -7.427629e-07 4.4591466e-06 1.9421604e-06 -8.6295957e-06 -393.07814 0 937000 -393.07814 -393.07814 -6.5082306e-08 -6.3965897e-08 -1.3582206e-07 4.5410366e-09 -393.07814 0 937045 -393.07814 -393.07814 -3.0168494e-08 -2.6223046e-08 -4.7958599e-08 -1.6323837e-08 -393.07814 0 Loop time of 0.3676 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.077128954 -393.078136059 -393.078136059 Force two-norm initial, final = 0.379532 1.16795e-10 Force max component initial, final = 0.285608 5.76938e-11 Final line search alpha, max atom move = 1 5.76938e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30499 | 0.30499 | 0.30499 | 0.0 | 82.97 Neigh | 0.010209 | 0.010209 | 0.010209 | 0.0 | 2.78 Comm | 0.012946 | 0.012946 | 0.012946 | 0.0 | 3.52 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.14 Other | | 0.03883 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937045 -393.02048 -393.02048 122.52108 76.508809 -111.28162 402.33603 -393.02048 0 937100 -393.02288 -393.02288 -3.835611 -5.0510401 -2.6657891 -3.7900037 -393.02288 0 937200 -393.02294 -393.02294 5.7767667 8.4830535 3.6445741 5.2026725 -393.02294 0 937300 -393.02294 -393.02294 0.12637711 0.22763293 -0.014453697 0.16595211 -393.02294 0 937400 -393.02294 -393.02294 -0.15046972 -0.14593607 -0.14425736 -0.16121572 -393.02294 0 937500 -393.02294 -393.02294 -0.00049331604 -0.00046875206 -0.00051258508 -0.00049861099 -393.02294 0 937600 -393.02294 -393.02294 2.2399281e-06 2.1469353e-06 -2.5371074e-08 4.5982202e-06 -393.02294 0 937692 -393.02294 -393.02294 1.6309617e-08 -1.9724075e-08 -7.3811457e-09 7.6034071e-08 -393.02294 0 Loop time of 0.60795 on 1 procs for 647 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.020484371 -393.022938328 -393.022938328 Force two-norm initial, final = 0.534491 1.05182e-10 Force max component initial, final = 0.483898 9.14305e-11 Final line search alpha, max atom move = 1 9.14305e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49886 | 0.49886 | 0.49886 | 0.0 | 82.06 Neigh | 0.019791 | 0.019791 | 0.019791 | 0.0 | 3.26 Comm | 0.016278 | 0.016278 | 0.016278 | 0.0 | 2.68 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.10 Other | | 0.0723 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937692 -392.94939 -392.94939 183.13264 52.604268 -63.357703 560.15134 -392.94939 0 937700 -392.95245 -392.95245 -223.72621 -136.87903 -272.88172 -261.41788 -392.95245 0 937800 -392.95361 -392.95361 -3.181935 30.684855 1.6558062 -41.886466 -392.95361 0 937900 -392.95367 -392.95367 3.3086871 8.6444067 2.6504012 -1.3687466 -392.95367 0 938000 -392.95367 -392.95367 1.6901334 4.3674568 2.7588556 -2.0559123 -392.95367 0 938100 -392.95367 -392.95367 0.18145039 -0.025151039 -0.11825633 0.68775854 -392.95367 0 938200 -392.95367 -392.95367 -0.62573764 -0.55295383 -0.89809304 -0.42616605 -392.95367 0 938300 -392.95367 -392.95367 -0.29996451 -0.44998289 -0.7482122 0.29830158 -392.95367 0 938400 -392.95367 -392.95367 -0.029309884 -0.037087981 -0.038952316 -0.011889355 -392.95367 0 938500 -392.95367 -392.95367 -0.00022237588 -0.00032342858 -0.00016782641 -0.00017587264 -392.95367 0 938600 -392.95367 -392.95367 -8.8087184e-06 -7.7836728e-06 -7.9458669e-06 -1.0696615e-05 -392.95367 0 938700 -392.95367 -392.95367 -1.2741363e-08 -1.9711596e-08 -2.5504223e-09 -1.596207e-08 -392.95367 0 938732 -392.95367 -392.95367 -1.7909049e-09 -2.458765e-09 -2.404059e-09 -5.0989065e-10 -392.95367 0 Loop time of 1.30625 on 1 procs for 1040 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.949389929 -392.953672905 -392.953672905 Force two-norm initial, final = 0.712403 1.15766e-11 Force max component initial, final = 0.673834 2.95898e-12 Final line search alpha, max atom move = 1 2.95898e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0403 | 1.0403 | 1.0403 | 0.0 | 79.64 Neigh | 0.072616 | 0.072616 | 0.072616 | 0.0 | 5.56 Comm | 0.072978 | 0.072978 | 0.072978 | 0.0 | 5.59 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.08 Other | | 0.1191 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938732 -392.8713 -392.8713 227.7185 32.874708 -20.410023 670.69081 -392.8713 0 938800 -392.87699 -392.87699 14.749852 4.0754185 25.56202 14.612118 -392.87699 0 938900 -392.87706 -392.87706 3.5844304 3.6092331 4.1576602 2.986398 -392.87706 0 939000 -392.87706 -392.87706 0.48018954 1.0435438 0.32077975 0.076245095 -392.87706 0 939100 -392.87706 -392.87706 0.52462313 0.64443703 0.6002461 0.32918628 -392.87706 0 939200 -392.87706 -392.87706 0.060708058 0.029886921 0.098378519 0.053858734 -392.87706 0 939300 -392.87706 -392.87706 0.005935118 0.0050949936 0.0092994189 0.0034109415 -392.87706 0 939400 -392.87706 -392.87706 0.00035391836 0.00049471947 0.00048950267 7.7532937e-05 -392.87706 0 939500 -392.87706 -392.87706 -7.4476142e-07 -6.8503275e-07 -8.0435545e-07 -7.4489607e-07 -392.87706 0 939600 -392.87706 -392.87706 1.5487545e-09 -3.6286213e-09 1.2962044e-09 6.9786802e-09 -392.87706 0 939622 -392.87706 -392.87706 1.1350039e-08 1.2670381e-08 1.3233088e-08 8.1466479e-09 -392.87706 0 Loop time of 1.20507 on 1 procs for 890 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 = -392.87130394 -392.877059026 -392.877059026 Force two-norm initial, final = 0.843749 3.01752e-11 Force max component initial, final = 0.807041 1.59296e-11 Final line search alpha, max atom move = 1 1.59296e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96848 | 0.96848 | 0.96848 | 0.0 | 80.37 Neigh | 0.048902 | 0.048902 | 0.048902 | 0.0 | 4.06 Comm | 0.040704 | 0.040704 | 0.040704 | 0.0 | 3.38 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.07 Other | | 0.146 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939622 -392.79283 -392.79283 244.39889 6.3383561 6.849098 720.00923 -392.79283 0 939700 -392.79909 -392.79909 -11.437788 -20.747224 8.1907124 -21.756853 -392.79909 0 939800 -392.79918 -392.79918 -1.6634017 -1.8635065 -1.7888447 -1.3378538 -392.79918 0 939900 -392.79918 -392.79918 -0.11891892 0.67017411 -0.70276777 -0.32416311 -392.79918 0 940000 -392.79918 -392.79918 0.00017492808 -0.0047585781 -0.0044899878 0.0097733501 -392.79918 0 940100 -392.79918 -392.79918 -1.5146598e-05 6.1100928e-05 -0.00031092351 0.00020438279 -392.79918 0 940108 -392.79918 -392.79918 0.00027352268 0.00016753837 0.00041155628 0.0002414734 -392.79918 0 Loop time of 0.524831 on 1 procs for 486 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 = -392.792826955 -392.799184582 -392.799184582 Force two-norm initial, final = 0.903086 6.24323e-07 Force max component initial, final = 0.866705 4.956e-07 Final line search alpha, max atom move = 1 4.956e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36821 | 0.36821 | 0.36821 | 0.0 | 70.16 Neigh | 0.043266 | 0.043266 | 0.043266 | 0.0 | 8.24 Comm | 0.012879 | 0.012879 | 0.012879 | 0.0 | 2.45 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.09 Other | | 0.09986 | | | 19.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940108 -392.71824 -392.71824 237.76844 -17.895916 16.381752 714.8195 -392.71824 0 940200 -392.72431 -392.72431 -16.249585 -32.721627 0.16946658 -16.196595 -392.72431 0 940300 -392.72432 -392.72432 0.41471481 0.99190771 0.10932186 0.14291486 -392.72432 0 940400 -392.72432 -392.72432 0.37471589 0.33296623 0.33435305 0.45682838 -392.72432 0 940500 -392.72433 -392.72433 -0.78276305 -0.47448 -0.61912041 -1.2546887 -392.72433 0 940600 -392.72433 -392.72433 -0.018760368 -0.021398905 -0.0073736412 -0.027508559 -392.72433 0 940700 -392.72433 -392.72433 -0.016821541 -0.031813763 0.0012012189 -0.01985208 -392.72433 0 940800 -392.72433 -392.72433 -0.0017524709 -0.0033547926 0.00056276891 -0.002465389 -392.72433 0 940900 -392.72433 -392.72433 5.2874134e-05 2.2767458e-05 8.265717e-05 5.3197774e-05 -392.72433 0 941000 -392.72433 -392.72433 1.062764e-09 -1.7241098e-08 -4.4232425e-08 6.4661815e-08 -392.72433 0 941041 -392.72433 -392.72433 -3.5609356e-08 -7.4994561e-08 3.1656707e-08 -6.3490214e-08 -392.72433 0 Loop time of 0.713914 on 1 procs for 933 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 = -392.718237506 -392.72432557 -392.72432557 Force two-norm initial, final = 0.896183 1.24772e-10 Force max component initial, final = 0.860807 9.03637e-11 Final line search alpha, max atom move = 1 9.03637e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59409 | 0.59409 | 0.59409 | 0.0 | 83.22 Neigh | 0.024909 | 0.024909 | 0.024909 | 0.0 | 3.49 Comm | 0.022304 | 0.022304 | 0.022304 | 0.0 | 3.12 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.12 Other | | 0.0716 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941041 -392.64972 -392.64972 214.94308 -42.88268 15.795842 671.91608 -392.64972 0 941100 -392.65477 -392.65477 -19.362729 -47.900184 -6.3331106 -3.8548937 -392.65477 0 941200 -392.655 -392.655 0.38729696 -11.852962 3.043052 9.9718007 -392.655 0 941300 -392.65501 -392.65501 -0.67832721 0.085495274 -0.99790394 -1.122573 -392.65501 0 941400 -392.65501 -392.65501 0.015063799 -0.099150079 0.5632789 -0.41893743 -392.65501 0 941500 -392.65501 -392.65501 0.00083199551 0.00049611264 0.00075478303 0.0012450909 -392.65501 0 941600 -392.65501 -392.65501 2.8845585e-05 2.4781249e-05 2.9477328e-05 3.2278178e-05 -392.65501 0 941700 -392.65501 -392.65501 7.2928551e-07 -5.7100353e-07 8.3679037e-07 1.9220697e-06 -392.65501 0 941798 -392.65501 -392.65501 -3.0752505e-09 -4.4247168e-09 -1.5896479e-09 -3.2113868e-09 -392.65501 0 Loop time of 0.561584 on 1 procs for 757 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 = -392.649715836 -392.655010743 -392.655010743 Force two-norm initial, final = 0.843166 1.1071e-11 Force max component initial, final = 0.809468 5.33347e-12 Final line search alpha, max atom move = 1 5.33347e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43171 | 0.43171 | 0.43171 | 0.0 | 76.87 Neigh | 0.050479 | 0.050479 | 0.050479 | 0.0 | 8.99 Comm | 0.020372 | 0.020372 | 0.020372 | 0.0 | 3.63 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.13 Other | | 0.05812 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941798 -392.66713 -392.66713 -13.386565 -4.654489 52.945156 -88.450361 -392.66713 0 941800 -392.66714 -392.66714 -11.400128 -16.471175 -14.564696 -3.1645131 -392.66714 0 941900 -392.66724 -392.66724 1.8262515 2.0790748 2.5052282 0.89445147 -392.66724 0 942000 -392.66724 -392.66724 -0.22288241 -0.39396275 -0.63496751 0.36028303 -392.66724 0 942100 -392.66724 -392.66724 0.020439943 -0.2755406 -0.36850716 0.70536759 -392.66724 0 942200 -392.66724 -392.66724 0.0090974222 0.0069983907 0.0082204664 0.012073409 -392.66724 0 942241 -392.66724 -392.66724 0.00080140199 0.00069448282 0.00069081932 0.0010189038 -392.66724 0 Loop time of 0.290543 on 1 procs for 443 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 = -392.66713381 -392.667238542 -392.667238542 Force two-norm initial, final = 0.128 2.47106e-06 Force max component initial, final = 0.106598 1.22801e-06 Final line search alpha, max atom move = 1 1.22801e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24096 | 0.24096 | 0.24096 | 0.0 | 82.94 Neigh | 0.0080338 | 0.0080338 | 0.0080338 | 0.0 | 2.77 Comm | 0.0097418 | 0.0097418 | 0.0097418 | 0.0 | 3.35 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.14 Other | | 0.03131 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942241 -392.60163 -392.60163 186.34443 -59.530384 15.654147 602.90953 -392.60163 0 942300 -392.60571 -392.60571 -26.796823 -5.2451201 -43.205181 -31.940168 -392.60571 0 942400 -392.6058 -392.6058 -1.2155417 0.87311828 1.5681907 -6.0879341 -392.6058 0 942500 -392.60581 -392.60581 0.09165071 -0.066831429 -0.49832617 0.84010973 -392.60581 0 942600 -392.60581 -392.60581 0.01366877 0.034249708 0.004103647 0.0026529553 -392.60581 0 942700 -392.60581 -392.60581 -0.11372953 -0.076278396 -0.13452208 -0.1303881 -392.60581 0 942800 -392.60581 -392.60581 0.009655001 0.015109024 0.007738756 0.0061172236 -392.60581 0 942900 -392.60581 -392.60581 -0.00047688673 -0.0003958712 -0.0007357828 -0.00029900619 -392.60581 0 943000 -392.60581 -392.60581 -3.1561306e-08 -1.0201834e-07 -2.2546146e-06 2.261949e-06 -392.60581 0 943100 -392.60581 -392.60581 -1.2865825e-09 -1.7089731e-09 -3.1736132e-09 1.0228387e-09 -392.60581 0 943110 -392.60581 -392.60581 -9.2524685e-10 -8.6424106e-09 -1.4852563e-09 7.3519263e-09 -392.60581 0 Loop time of 0.874472 on 1 procs for 869 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 = -392.601632425 -392.605805808 -392.605805808 Force two-norm initial, final = 0.757942 1.49439e-11 Force max component initial, final = 0.726584 1.04203e-11 Final line search alpha, max atom move = 1 1.04203e-11 Iterations, force evaluations = 869 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74395 | 0.74395 | 0.74395 | 0.0 | 85.07 Neigh | 0.020473 | 0.020473 | 0.020473 | 0.0 | 2.34 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 2.47 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.11 Other | | 0.08738 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943110 -392.54807 -392.54807 142.62638 -91.834741 14.764176 504.94969 -392.54807 0 943200 -392.55099 -392.55099 -45.263316 -18.502877 -33.221314 -84.065756 -392.55099 0 943300 -392.55101 -392.55101 0.1648485 0.8663694 0.024340128 -0.39616404 -392.55101 0 943400 -392.55101 -392.55101 -0.029940222 -0.52897653 0.33383353 0.10532233 -392.55101 0 943500 -392.55101 -392.55101 -0.038376631 0.10681469 0.22013403 -0.44207861 -392.55101 0 943600 -392.55101 -392.55101 -0.008860263 -0.0002144489 -0.017135612 -0.0092307283 -392.55101 0 943700 -392.55101 -392.55101 -6.3830106e-05 -0.00092224338 -0.00015210414 0.0008828572 -392.55101 0 943757 -392.55101 -392.55101 0.0014326092 0.0018314786 0.00072176965 0.0017445794 -392.55101 0 Loop time of 0.778661 on 1 procs for 647 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.548065136 -392.5510137 -392.5510137 Force two-norm initial, final = 0.642366 3.22106e-06 Force max component initial, final = 0.60873 2.20883e-06 Final line search alpha, max atom move = 1 2.20883e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65222 | 0.65222 | 0.65222 | 0.0 | 83.76 Neigh | 0.022859 | 0.022859 | 0.022859 | 0.0 | 2.94 Comm | 0.016424 | 0.016424 | 0.016424 | 0.0 | 2.11 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.09 Other | | 0.08637 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943757 -392.50082 -392.50082 119.12626 -78.198581 18.159585 417.41778 -392.50082 0 943800 -392.50275 -392.50275 13.454503 9.7286917 38.886699 -8.2518799 -392.50275 0 943900 -392.50289 -392.50289 0.85204481 0.99268367 0.58845318 0.97499759 -392.50289 0 944000 -392.50289 -392.50289 0.91891065 1.1675946 1.4777598 0.11137758 -392.50289 0 944100 -392.50289 -392.50289 -0.037243163 -0.026757877 0.0037344504 -0.088706063 -392.50289 0 944200 -392.50289 -392.50289 0.057094337 0.045875098 0.04838842 0.077019491 -392.50289 0 944300 -392.50289 -392.50289 0.0017113588 0.0016623905 0.00049486828 0.0029768177 -392.50289 0 944400 -392.50289 -392.50289 0.00029950699 0.0006278337 0.00017102416 9.9663099e-05 -392.50289 0 944500 -392.50289 -392.50289 0.00050660436 0.00054199933 0.00054015639 0.00043765737 -392.50289 0 944505 -392.50289 -392.50289 0.00028991871 -0.00074348864 -8.7495512e-05 0.0017007403 -392.50289 0 Loop time of 0.94186 on 1 procs for 748 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 = -392.500815146 -392.502892733 -392.502892733 Force two-norm initial, final = 0.532652 2.25746e-06 Force max component initial, final = 0.503338 2.05065e-06 Final line search alpha, max atom move = 1 2.05065e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76881 | 0.76881 | 0.76881 | 0.0 | 81.63 Neigh | 0.049633 | 0.049633 | 0.049633 | 0.0 | 5.27 Comm | 0.01784 | 0.01784 | 0.01784 | 0.0 | 1.89 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.0048435 | 0.0048435 | 0.0048435 | 0.0 | 0.51 Other | | 0.1006 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13136 ave 13136 max 13136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13136 Ave neighs/atom = 113.241 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944505 -392.46161 -392.46161 113.8319 -29.157092 23.128282 347.52451 -392.46161 0 944600 -392.46308 -392.46308 0.65510094 0.39325522 0.038414521 1.5336331 -392.46308 0 944700 -392.46309 -392.46309 -0.73052591 -1.5177763 0.4353696 -1.109171 -392.46309 0 944800 -392.46309 -392.46309 -0.97300201 0.42211 -1.6436893 -1.6974268 -392.46309 0 944900 -392.46309 -392.46309 0.7073706 0.92320156 1.5081713 -0.30926102 -392.46309 0 945000 -392.46309 -392.46309 0.0043251218 -0.0016164403 0.0067699408 0.0078218648 -392.46309 0 945097 -392.46309 -392.46309 0.0099996239 0.013539047 0.0063972512 0.010062574 -392.46309 0 Loop time of 0.382987 on 1 procs for 592 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.461612892 -392.463086872 -392.463086872 Force two-norm initial, final = 0.43865 2.25313e-05 Force max component initial, final = 0.419151 1.63339e-05 Final line search alpha, max atom move = 1 1.63339e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3125 | 0.3125 | 0.3125 | 0.0 | 81.59 Neigh | 0.016513 | 0.016513 | 0.016513 | 0.0 | 4.31 Comm | 0.013135 | 0.013135 | 0.013135 | 0.0 | 3.43 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.13 Other | | 0.04025 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945097 -392.43214 -392.43214 100.35486 6.1388106 22.826006 272.09976 -392.43214 0 945100 -392.43223 -392.43223 154.67244 118.57768 105.21247 240.22717 -392.43223 0 945200 -392.43306 -392.43306 -2.0656624 -0.017301574 -0.0024861331 -6.1771996 -392.43306 0 945300 -392.43306 -392.43306 3.3345498 3.187864 5.4448899 1.3708954 -392.43306 0 945400 -392.43306 -392.43306 -0.057262916 0.1113287 0.14328499 -0.42640244 -392.43306 0 945500 -392.43306 -392.43306 0.00016583256 0.00029549682 -0.00014298753 0.00034498838 -392.43306 0 945600 -392.43306 -392.43306 1.7532178e-05 1.6045962e-05 1.8669793e-05 1.7880779e-05 -392.43306 0 945699 -392.43306 -392.43306 -1.2172406e-08 4.9543949e-08 -1.1078707e-08 -7.4982459e-08 -392.43306 0 Loop time of 0.388482 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.432137792 -392.433059472 -392.433059472 Force two-norm initial, final = 0.342788 1.09453e-10 Force max component initial, final = 0.328251 9.04566e-11 Final line search alpha, max atom move = 1 9.04566e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31538 | 0.31538 | 0.31538 | 0.0 | 81.18 Neigh | 0.018872 | 0.018872 | 0.018872 | 0.0 | 4.86 Comm | 0.013466 | 0.013466 | 0.013466 | 0.0 | 3.47 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.13 Other | | 0.04015 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945699 -392.41289 -392.41289 72.705182 14.743231 16.424511 186.94781 -392.41289 0 945700 -392.41291 -392.41291 -51.325578 -71.929646 -70.948795 -11.098292 -392.41291 0 945800 -392.41333 -392.41333 2.1113434 4.7619004 -1.3229113 2.8950412 -392.41333 0 945900 -392.41333 -392.41333 -0.099146098 -0.012239509 -0.65987076 0.37467198 -392.41333 0 946000 -392.41333 -392.41333 -0.022989537 -0.034388954 0.078280697 -0.11286035 -392.41333 0 946100 -392.41333 -392.41333 -0.00025002985 0.00084188219 -0.00017003894 -0.0014219328 -392.41333 0 946197 -392.41333 -392.41333 -6.7653989e-05 -3.307837e-05 0.00021952487 -0.00038940847 -392.41333 0 Loop time of 0.353951 on 1 procs for 498 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 = -392.412890564 -392.413332016 -392.413332016 Force two-norm initial, final = 0.236062 5.43267e-07 Force max component initial, final = 0.22557 4.69863e-07 Final line search alpha, max atom move = 1 4.69863e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2877 | 0.2877 | 0.2877 | 0.0 | 81.28 Neigh | 0.014508 | 0.014508 | 0.014508 | 0.0 | 4.10 Comm | 0.012194 | 0.012194 | 0.012194 | 0.0 | 3.45 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.13 Other | | 0.039 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13121 ave 13121 max 13121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13121 Ave neighs/atom = 113.112 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946197 -392.40347 -392.40347 35.588795 3.2521219 7.7042152 95.810047 -392.40347 0 946200 -392.40348 -392.40348 53.022596 40.368605 37.306112 81.39307 -392.40348 0 946300 -392.40358 -392.40358 -0.26549898 0.30814888 -2.0924502 0.98780444 -392.40358 0 946400 -392.40358 -392.40358 0.0010698553 -0.0048372816 0.0034897151 0.0045571325 -392.40358 0 946500 -392.40358 -392.40358 0.00011620229 -0.00057310264 0.00066049371 0.0002612158 -392.40358 0 946550 -392.40358 -392.40358 1.1507859e-08 -5.9412722e-07 -1.0332666e-06 1.6619174e-06 -392.40358 0 Loop time of 0.370014 on 1 procs for 353 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 = -392.403465088 -392.403583713 -392.403583713 Force two-norm initial, final = 0.120581 2.20014e-08 Force max component initial, final = 0.11562 5.53303e-09 Final line search alpha, max atom move = 1 5.53303e-09 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30337 | 0.30337 | 0.30337 | 0.0 | 81.99 Neigh | 0.0067341 | 0.0067341 | 0.0067341 | 0.0 | 1.82 Comm | 0.0099604 | 0.0099604 | 0.0099604 | 0.0 | 2.69 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.10 Other | | 0.04949 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13113 ave 13113 max 13113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13113 Ave neighs/atom = 113.043 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946550 -392.40327 -392.40327 2.579542 2.4309088 -2.5665711 7.8742884 -392.40327 0 946600 -392.40328 -392.40328 0.048039546 0.15508148 -0.068641929 0.057679085 -392.40328 0 946700 -392.40328 -392.40328 0.35405637 0.39159233 0.079354178 0.59122262 -392.40328 0 946800 -392.40328 -392.40328 0.0059612357 0.0034929201 0.003449881 0.010940906 -392.40328 0 946900 -392.40328 -392.40328 0.026685986 0.045512745 0.019950456 0.014594757 -392.40328 0 947000 -392.40328 -392.40328 7.2994312e-05 0.0003459568 0.00057333063 -0.00070030449 -392.40328 0 947100 -392.40328 -392.40328 -1.110123e-06 -5.1793469e-07 -1.6552007e-06 -1.1572336e-06 -392.40328 0 947200 -392.40328 -392.40328 1.0593313e-09 -1.0999738e-09 2.2895489e-09 1.9884187e-09 -392.40328 0 947225 -392.40328 -392.40328 -4.9257905e-09 -1.0234124e-09 -5.5032035e-10 -1.3203639e-08 -392.40328 0 Loop time of 0.650092 on 1 procs for 675 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 = -392.403271837 -392.403278167 -392.403278167 Force two-norm initial, final = 0.0130156 2.8032e-11 Force max component initial, final = 0.00950307 1.59348e-11 Final line search alpha, max atom move = 1 1.59348e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56679 | 0.56679 | 0.56679 | 0.0 | 87.19 Neigh | 0.0029366 | 0.0029366 | 0.0029366 | 0.0 | 0.45 Comm | 0.014405 | 0.014405 | 0.014405 | 0.0 | 2.22 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.10 Other | | 0.06518 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13086 ave 13086 max 13086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13086 Ave neighs/atom = 112.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947225 -392.41234 -392.41234 -30.195827 2.6557379 -12.985807 -80.257412 -392.41234 0 947300 -392.41244 -392.41244 -0.22329455 0.20829371 -0.55657782 -0.32159954 -392.41244 0 947400 -392.41244 -392.41244 -0.13743137 0.11176472 -0.27041669 -0.25364216 -392.41244 0 947500 -392.41244 -392.41244 -0.34115305 -0.28241913 -0.66548239 -0.075557642 -392.41244 0 947600 -392.41244 -392.41244 -0.12700077 -0.13266635 -0.1212933 -0.12704265 -392.41244 0 947685 -392.41244 -392.41244 4.8848627e-05 -0.00014569234 0.0015982962 -0.0013060579 -392.41244 0 Loop time of 0.478174 on 1 procs for 460 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 = -392.41234136 -392.412440279 -392.412440279 Force two-norm initial, final = 0.102671 3.36799e-06 Force max component initial, final = 0.096859 1.92881e-06 Final line search alpha, max atom move = 1 1.92881e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38771 | 0.38771 | 0.38771 | 0.0 | 81.08 Neigh | 0.020885 | 0.020885 | 0.020885 | 0.0 | 4.37 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 4.00 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.09 Other | | 0.04994 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947685 -392.43127 -392.43127 -68.331714 -10.095594 -22.118121 -172.78143 -392.43127 0 947700 -392.43162 -392.43162 3.8368631 44.422106 -24.504107 -8.4074094 -392.43162 0 947800 -392.43168 -392.43168 1.3500967 -3.6883738 1.0732136 6.6654504 -392.43168 0 947900 -392.43168 -392.43168 -0.0016256839 -0.23957354 0.025521238 0.20917525 -392.43168 0 948000 -392.43168 -392.43168 0.010601995 0.016567875 0.041604406 -0.026366295 -392.43168 0 948062 -392.43168 -392.43168 -0.0060720748 -0.0070651187 -0.0059486868 -0.0052024189 -392.43168 0 Loop time of 0.435599 on 1 procs for 377 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 = -392.43127064 -392.431680545 -392.431680545 Force two-norm initial, final = 0.21903 1.5112e-05 Force max component initial, final = 0.208509 8.52485e-06 Final line search alpha, max atom move = 1 8.52485e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33825 | 0.33825 | 0.33825 | 0.0 | 77.65 Neigh | 0.041209 | 0.041209 | 0.041209 | 0.0 | 9.46 Comm | 0.011588 | 0.011588 | 0.011588 | 0.0 | 2.66 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.08 Other | | 0.04415 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13090 ave 13090 max 13090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13090 Ave neighs/atom = 112.845 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948062 -392.46056 -392.46056 -97.923775 -5.2926943 -28.814057 -259.66457 -392.46056 0 948100 -392.46141 -392.46141 10.916271 6.72674 15.170089 10.851984 -392.46141 0 948200 -392.46146 -392.46146 -0.13859043 -0.035187971 -0.29972129 -0.08086202 -392.46146 0 948300 -392.46146 -392.46146 0.017952892 0.011407289 0.090754051 -0.048302666 -392.46146 0 948400 -392.46146 -392.46146 0.0018196324 0.0016104862 -0.00043535573 0.0042837668 -392.46146 0 948500 -392.46146 -392.46146 -4.291947e-05 -4.1175774e-05 -4.477704e-05 -4.2805597e-05 -392.46146 0 948600 -392.46146 -392.46146 -9.644855e-09 -1.3772968e-08 -2.140452e-08 6.2429238e-09 -392.46146 0 948619 -392.46146 -392.46146 6.6528035e-09 7.9084176e-09 5.9825523e-09 6.0674406e-09 -392.46146 0 Loop time of 0.524241 on 1 procs for 557 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 = -392.460563771 -392.461456653 -392.461456653 Force two-norm initial, final = 0.327547 1.90116e-11 Force max component initial, final = 0.313315 9.54041e-12 Final line search alpha, max atom move = 1 9.54041e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42288 | 0.42288 | 0.42288 | 0.0 | 80.67 Neigh | 0.021765 | 0.021765 | 0.021765 | 0.0 | 4.15 Comm | 0.012502 | 0.012502 | 0.012502 | 0.0 | 2.38 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.09 Other | | 0.06652 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13106 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13106 Ave neighs/atom = 112.983 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948619 -392.49996 -392.49996 -112.6209 25.713573 -28.748995 -334.82726 -392.49996 0 948700 -392.50139 -392.50139 7.4186249 5.5870814 -8.0572747 24.726068 -392.50139 0 948800 -392.50141 -392.50141 -6.1732279 -9.982794 -5.7325847 -2.8043051 -392.50141 0 948900 -392.50141 -392.50141 -0.29326528 -0.24873254 -0.21247887 -0.41858444 -392.50141 0 949000 -392.50141 -392.50141 -0.12898323 -0.21525165 -0.15403438 -0.017663658 -392.50141 0 949100 -392.50141 -392.50141 -0.0041850024 -0.038017116 0.015462694 0.0099994149 -392.50141 0 949200 -392.50141 -392.50141 -0.002577206 -0.015940594 -0.0059174509 0.014126427 -392.50141 0 949300 -392.50141 -392.50141 -0.00070254986 -0.010228283 0.0040518072 0.0040688267 -392.50141 0 949400 -392.50141 -392.50141 -8.580048e-07 2.4243581e-06 -3.7836143e-06 -1.2147582e-06 -392.50141 0 949500 -392.50141 -392.50141 5.7322218e-09 1.2050815e-08 1.16997e-08 -6.5538493e-09 -392.50141 0 949600 -392.50141 -392.50141 -1.9651516e-09 -6.7933047e-09 -3.6536774e-09 4.5515274e-09 -392.50141 0 Loop time of 1.01638 on 1 procs for 981 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.499962973 -392.501413186 -392.501413186 Force two-norm initial, final = 0.422031 1.23466e-11 Force max component initial, final = 0.403929 8.19299e-12 Final line search alpha, max atom move = 1 8.19299e-12 Iterations, force evaluations = 981 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83044 | 0.83044 | 0.83044 | 0.0 | 81.71 Neigh | 0.034867 | 0.034867 | 0.034867 | 0.0 | 3.43 Comm | 0.032736 | 0.032736 | 0.032736 | 0.0 | 3.22 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.09 Other | | 0.1173 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949600 -392.54818 -392.54818 -116.37867 73.089713 -23.857058 -398.36867 -392.54818 0 949700 -392.5502 -392.5502 -1.7167821 -2.9404101 -1.2077702 -1.0021658 -392.5502 0 949800 -392.5502 -392.5502 0.42638278 0.48935425 1.3610078 -0.57121368 -392.5502 0 949900 -392.5502 -392.5502 0.28910832 -0.23230657 0.42331961 0.6763119 -392.5502 0 950000 -392.5502 -392.5502 -0.0033478121 0.0029974609 0.013540667 -0.026581564 -392.5502 0 950100 -392.5502 -392.5502 -0.031180064 -0.033816326 -0.018202703 -0.041521162 -392.5502 0 950200 -392.5502 -392.5502 0.0023308054 -0.0015810538 0.002805334 0.005768136 -392.5502 0 950234 -392.5502 -392.5502 -0.00030554879 -0.00090861089 0.0032175294 -0.0032255649 -392.5502 0 Loop time of 0.660387 on 1 procs for 634 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.548179324 -392.55020273 -392.55020273 Force two-norm initial, final = 0.507216 8.33347e-06 Force max component initial, final = 0.480478 3.89072e-06 Final line search alpha, max atom move = 1 3.89072e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5389 | 0.5389 | 0.5389 | 0.0 | 81.60 Neigh | 0.036659 | 0.036659 | 0.036659 | 0.0 | 5.55 Comm | 0.014627 | 0.014627 | 0.014627 | 0.0 | 2.21 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.08 Other | | 0.06958 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950234 -392.60337 -392.60337 -128.63454 95.125955 -19.011118 -462.01846 -392.60337 0 950300 -392.60601 -392.60601 -2.0417893 -1.9664255 -3.9915111 -0.16743124 -392.60601 0 950400 -392.60609 -392.60609 0.099093221 0.00014370695 0.067815926 0.22932003 -392.60609 0 950500 -392.60609 -392.60609 -0.01508085 -0.026833221 -0.12512324 0.10671391 -392.60609 0 950600 -392.60609 -392.60609 0.51925924 -0.51907582 0.74979478 1.3270587 -392.60609 0 950700 -392.60609 -392.60609 -0.00055663101 -0.0010197318 -0.0005017369 -0.00014842432 -392.60609 0 950800 -392.60609 -392.60609 -5.7476896e-05 -0.00035642762 -0.00010192037 0.00028591731 -392.60609 0 950900 -392.60609 -392.60609 -3.1309402e-06 -5.7777126e-06 4.6809952e-06 -8.2961031e-06 -392.60609 0 950981 -392.60609 -392.60609 1.699674e-08 2.0521456e-07 6.9075277e-10 -1.549151e-07 -392.60609 0 Loop time of 0.744772 on 1 procs for 747 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 = -392.603368242 -392.606089051 -392.606089051 Force two-norm initial, final = 0.589683 3.18654e-10 Force max component initial, final = 0.55712 2.47352e-10 Final line search alpha, max atom move = 1 2.47352e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59409 | 0.59409 | 0.59409 | 0.0 | 79.77 Neigh | 0.04905 | 0.04905 | 0.04905 | 0.0 | 6.59 Comm | 0.025511 | 0.025511 | 0.025511 | 0.0 | 3.43 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.09 Other | | 0.07535 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950981 -392.66503 -392.66503 -167.8783 59.824115 -18.280435 -545.17858 -392.66503 0 951000 -392.66837 -392.66837 9.4000909 1.3864835 6.9594254 19.854364 -392.66837 0 951100 -392.6688 -392.6688 -2.5680541 9.0284461 -4.1343975 -12.598211 -392.6688 0 951200 -392.6688 -392.6688 -0.05126195 -0.41838933 1.0229416 -0.75833814 -392.6688 0 951300 -392.6688 -392.6688 -0.029336733 -0.10960602 0.57105478 -0.54945896 -392.6688 0 951400 -392.6688 -392.6688 0.060672318 0.031691815 0.03911926 0.11120588 -392.6688 0 951500 -392.6688 -392.6688 -0.0013407897 0.051195019 -0.036068297 -0.019149092 -392.6688 0 951600 -392.6688 -392.6688 0.00043400675 0.00053535713 0.00039058355 0.00037607955 -392.6688 0 951700 -392.6688 -392.6688 -2.9974206e-05 -3.9532114e-05 -1.5794845e-05 -3.4595658e-05 -392.6688 0 951792 -392.6688 -392.6688 1.5166781e-08 9.6492912e-09 1.8335485e-08 1.7515566e-08 -392.6688 0 Loop time of 0.742153 on 1 procs for 811 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.665029017 -392.668803198 -392.668803198 Force two-norm initial, final = 0.685206 3.79477e-11 Force max component initial, final = 0.657233 2.20978e-11 Final line search alpha, max atom move = 1 2.20978e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62696 | 0.62696 | 0.62696 | 0.0 | 84.48 Neigh | 0.026221 | 0.026221 | 0.026221 | 0.0 | 3.53 Comm | 0.018427 | 0.018427 | 0.018427 | 0.0 | 2.48 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.10 Other | | 0.0696 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951792 -392.73375 -392.73375 -206.79028 30.756075 -24.319207 -626.80771 -392.73375 0 951800 -392.73722 -392.73722 39.969274 78.175962 0.10825322 41.623606 -392.73722 0 951900 -392.73869 -392.73869 -0.26792469 3.6447185 5.6186385 -10.067131 -392.73869 0 952000 -392.73871 -392.73871 -0.8745646 -0.76975489 3.2847778 -5.1387167 -392.73871 0 952100 -392.73871 -392.73871 -1.3697797 -0.19062319 -2.5162181 -1.4024977 -392.73871 0 952200 -392.73871 -392.73871 0.15045822 0.080751675 -0.18303912 0.5536621 -392.73871 0 952300 -392.73871 -392.73871 0.12225869 0.14123197 0.14861637 0.076927717 -392.73871 0 952400 -392.73871 -392.73871 -0.00084557669 -0.00360568 -0.0068775081 0.007946458 -392.73871 0 952500 -392.73871 -392.73871 -4.2069782e-08 -3.5069268e-06 -6.9582613e-06 1.0338979e-05 -392.73871 0 952516 -392.73871 -392.73871 1.939681e-07 -7.2250927e-07 9.3563004e-07 3.6878353e-07 -392.73871 0 Loop time of 0.672448 on 1 procs for 724 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.73375176 -392.738714625 -392.738714625 Force two-norm initial, final = 0.782939 9.25148e-09 Force max component initial, final = 0.7554 1.83695e-09 Final line search alpha, max atom move = 1 1.83695e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54005 | 0.54005 | 0.54005 | 0.0 | 80.31 Neigh | 0.042475 | 0.042475 | 0.042475 | 0.0 | 6.32 Comm | 0.025221 | 0.025221 | 0.025221 | 0.0 | 3.75 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.10 Other | | 0.0639 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952516 -392.80945 -392.80945 -237.40225 4.4169647 -31.528165 -685.09554 -392.80945 0 952600 -392.81523 -392.81523 0.29725889 -6.1102128 5.8153256 1.1866639 -392.81523 0 952700 -392.81533 -392.81533 2.4253423 3.4370676 1.9774237 1.8615357 -392.81533 0 952800 -392.81533 -392.81533 0.62727586 0.35174952 0.49334199 1.0367361 -392.81533 0 952900 -392.81533 -392.81533 0.086193082 0.026484914 0.171705 0.06038933 -392.81533 0 953000 -392.81533 -392.81533 0.24170089 0.31878616 0.22865951 0.17765701 -392.81533 0 953100 -392.81533 -392.81533 0.00032061376 0.0002689755 0.00022138928 0.00047147652 -392.81533 0 953200 -392.81533 -392.81533 2.6553433e-06 1.5786366e-06 3.2519297e-06 3.1354636e-06 -392.81533 0 953281 -392.81533 -392.81533 4.5157704e-09 -6.9486088e-09 1.1592171e-08 8.9037495e-09 -392.81533 0 Loop time of 0.766965 on 1 procs for 765 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 = -392.809453984 -392.815325776 -392.815325776 Force two-norm initial, final = 0.854239 8.37843e-11 Force max component initial, final = 0.825325 2.3862e-11 Final line search alpha, max atom move = 1 2.3862e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6163 | 0.6163 | 0.6163 | 0.0 | 80.36 Neigh | 0.048421 | 0.048421 | 0.048421 | 0.0 | 6.31 Comm | 0.030564 | 0.030564 | 0.030564 | 0.0 | 3.99 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0072279 | 0.0072279 | 0.0072279 | 0.0 | 0.94 Other | | 0.06432 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13161 ave 13161 max 13161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13161 Ave neighs/atom = 113.457 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953281 -392.88982 -392.88982 -239.52344 -9.0498731 -17.622795 -691.89765 -392.88982 0 953300 -392.89499 -392.89499 38.997343 29.730514 30.033973 57.227543 -392.89499 0 953400 -392.8957 -392.8957 -3.8317463 10.910008 -22.976519 0.57127271 -392.8957 0 953500 -392.89574 -392.89574 -2.0897986 -2.3394179 -2.1497716 -1.7802062 -392.89574 0 953600 -392.89574 -392.89574 -0.29614656 -0.37617116 -0.083731244 -0.42853728 -392.89574 0 953700 -392.89574 -392.89574 -0.0016001018 -0.00029290101 -0.0001735504 -0.0043338541 -392.89574 0 953800 -392.89574 -392.89574 -0.00029923518 -0.00024767402 -0.0003096134 -0.0003404181 -392.89574 0 953874 -392.89574 -392.89574 9.5540064e-09 -1.7952844e-08 -6.339989e-08 1.1001475e-07 -392.89574 0 Loop time of 0.505693 on 1 procs for 593 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 = -392.88982066 -392.895744048 -392.895744048 Force two-norm initial, final = 0.862321 8.0355e-10 Force max component initial, final = 0.833165 2.15402e-10 Final line search alpha, max atom move = 1 2.15402e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37398 | 0.37398 | 0.37398 | 0.0 | 73.95 Neigh | 0.063716 | 0.063716 | 0.063716 | 0.0 | 12.60 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 2.98 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.11 Other | | 0.05229 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953874 -392.96932 -392.96932 -218.88632 -22.877678 6.8533127 -640.63459 -392.96932 0 953900 -392.97388 -392.97388 -5.4336872 24.206686 -90.142096 49.634348 -392.97388 0 954000 -392.97442 -392.97442 0.23997641 0.51839078 0.48327748 -0.28173902 -392.97442 0 954100 -392.97442 -392.97442 0.11740954 0.83571792 -0.56359821 0.080108889 -392.97442 0 954200 -392.97442 -392.97442 -0.14557786 0.05247834 -0.15361586 -0.33559606 -392.97442 0 954300 -392.97442 -392.97442 0.010430383 0.11779112 -0.038763101 -0.047736871 -392.97442 0 954400 -392.97442 -392.97442 -0.00074716313 0.018750144 -0.025160716 0.0041690831 -392.97442 0 954500 -392.97442 -392.97442 0.0052270136 -0.0087866647 -0.018732613 0.043200318 -392.97442 0 954599 -392.97442 -392.97442 -0.0051049992 -0.012536919 0.0063350795 -0.0091131583 -392.97442 0 Loop time of 0.476825 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.969320904 -392.974421991 -392.974421991 Force two-norm initial, final = 0.799675 2.02754e-05 Force max component initial, final = 0.771127 1.50829e-05 Final line search alpha, max atom move = 1 1.50829e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38509 | 0.38509 | 0.38509 | 0.0 | 80.76 Neigh | 0.026644 | 0.026644 | 0.026644 | 0.0 | 5.59 Comm | 0.016254 | 0.016254 | 0.016254 | 0.0 | 3.41 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.13 Other | | 0.04809 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954599 -393.04064 -393.04064 -176.92167 -40.641574 41.208701 -531.33213 -393.04064 0 954600 -393.04079 -393.04079 141.75148 182.573 217.84153 24.839897 -393.04079 0 954700 -393.04424 -393.04424 4.1813653 10.429811 -3.9781652 6.0924504 -393.04424 0 954800 -393.04425 -393.04425 -1.8128394 1.6587261 1.6691157 -8.7663601 -393.04425 0 954900 -393.04425 -393.04425 0.011064679 0.052526762 0.002327628 -0.021660354 -393.04425 0 955000 -393.04425 -393.04425 -0.012021867 -0.013277198 -0.013904487 -0.0088839143 -393.04425 0 955100 -393.04425 -393.04425 -0.00011323123 0.001414379 -0.0009251803 -0.00082889234 -393.04425 0 955198 -393.04425 -393.04425 -1.9373463e-06 -8.5020041e-06 4.392932e-06 -1.7029669e-06 -393.04425 0 Loop time of 0.529156 on 1 procs for 599 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.040641557 -393.044249264 -393.044249264 Force two-norm initial, final = 0.668152 2.1122e-08 Force max component initial, final = 0.639346 1.02266e-08 Final line search alpha, max atom move = 1 1.02266e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45321 | 0.45321 | 0.45321 | 0.0 | 85.65 Neigh | 0.023118 | 0.023118 | 0.023118 | 0.0 | 4.37 Comm | 0.013387 | 0.013387 | 0.013387 | 0.0 | 2.53 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.10 Other | | 0.03881 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13213 ave 13213 max 13213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13213 Ave neighs/atom = 113.905 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955198 -393.09632 -393.09632 -125.27037 -72.535081 79.693883 -382.96991 -393.09632 0 955200 -393.09644 -393.09644 -39.132549 -61.339892 -66.889586 10.831832 -393.09644 0 955300 -393.09831 -393.09831 -0.96952238 -0.098343507 -0.78546828 -2.0247554 -393.09831 0 955400 -393.09831 -393.09831 -0.14888317 -0.022672924 -0.2535807 -0.1703959 -393.09831 0 955500 -393.09831 -393.09831 0.0029781503 0.010049627 0.0030000182 -0.0041151948 -393.09831 0 955525 -393.09831 -393.09831 -0.012895739 -0.03041605 0.0057510261 -0.014022195 -393.09831 0 Loop time of 0.217522 on 1 procs for 327 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.096321623 -393.098311104 -393.098311104 Force two-norm initial, final = 0.498048 7.61488e-05 Force max component initial, final = 0.460709 3.65836e-05 Final line search alpha, max atom move = 1 3.65836e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17247 | 0.17247 | 0.17247 | 0.0 | 79.29 Neigh | 0.01539 | 0.01539 | 0.01539 | 0.0 | 7.08 Comm | 0.0075519 | 0.0075519 | 0.0075519 | 0.0 | 3.47 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.12 Other | | 0.02177 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13210 ave 13210 max 13210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13210 Ave neighs/atom = 113.879 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955525 -393.13171 -393.13171 -79.851214 -123.63919 111.99294 -227.90739 -393.13171 0 955600 -393.13248 -393.13248 -8.4770257 -17.272465 -5.461513 -2.6970989 -393.13248 0 955700 -393.13249 -393.13249 -0.56813845 -0.2463254 -0.55260701 -0.90548293 -393.13249 0 955800 -393.13249 -393.13249 -0.32837675 0.34687254 -0.67488954 -0.65711324 -393.13249 0 955900 -393.13249 -393.13249 -0.011833809 0.069991563 -0.0084334305 -0.097059559 -393.13249 0 956000 -393.13249 -393.13249 -0.013544867 0.047726071 0.0039296977 -0.092290371 -393.13249 0 956100 -393.13249 -393.13249 -4.5535894e-05 -3.273321e-05 -9.5649548e-06 -9.4309518e-05 -393.13249 0 956200 -393.13249 -393.13249 -2.7076642e-05 -2.924975e-05 1.7811212e-05 -6.9791388e-05 -393.13249 0 956300 -393.13249 -393.13249 -2.1756238e-08 -2.3334195e-09 -1.1865975e-09 -6.1748696e-08 -393.13249 0 956363 -393.13249 -393.13249 2.186717e-08 4.8546989e-08 -1.3689363e-08 3.0743884e-08 -393.13249 0 Loop time of 0.611841 on 1 procs for 838 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.131705606 -393.132489535 -393.132489535 Force two-norm initial, final = 0.350755 7.12646e-11 Force max component initial, final = 0.274125 5.83925e-11 Final line search alpha, max atom move = 1 5.83925e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50813 | 0.50813 | 0.50813 | 0.0 | 83.05 Neigh | 0.018863 | 0.018863 | 0.018863 | 0.0 | 3.08 Comm | 0.017654 | 0.017654 | 0.017654 | 0.0 | 2.89 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.12 Other | | 0.06632 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956363 -393.14564 -393.14564 -25.741096 -150.31992 151.60896 -78.512327 -393.14564 0 956400 -393.14578 -393.14578 -4.0358434 -3.9800478 -3.8748496 -4.2526329 -393.14578 0 956500 -393.14579 -393.14579 0.11874913 -0.85078296 0.48600309 0.72102724 -393.14579 0 956600 -393.14579 -393.14579 0.30230524 0.28996118 0.086597805 0.53035672 -393.14579 0 956700 -393.14579 -393.14579 0.020008527 0.037990828 -0.070105463 0.092140215 -393.14579 0 956800 -393.14579 -393.14579 0.0073752139 0.04634014 -0.0089695558 -0.015244942 -393.14579 0 956892 -393.14579 -393.14579 1.0994679e-05 0.00011200534 -8.4638384e-05 5.6170845e-06 -393.14579 0 Loop time of 0.578198 on 1 procs for 529 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 = -393.145639402 -393.14578607 -393.14578607 Force two-norm initial, final = 0.275578 1.82879e-07 Force max component initial, final = 0.182336 1.34729e-07 Final line search alpha, max atom move = 1 1.34729e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48135 | 0.48135 | 0.48135 | 0.0 | 83.25 Neigh | 0.0068679 | 0.0068679 | 0.0068679 | 0.0 | 1.19 Comm | 0.027017 | 0.027017 | 0.027017 | 0.0 | 4.67 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.08 Other | | 0.06241 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956892 -393.13968 -393.13968 18.56352 -177.72776 181.13653 52.281783 -393.13968 0 956900 -393.13978 -393.13978 -2.2259386 -2.5069781 -6.5404457 2.3696079 -393.13978 0 957000 -393.13979 -393.13979 0.63025445 1.0560647 0.59882155 0.23587713 -393.13979 0 957100 -393.1398 -393.1398 0.18068518 -0.01130485 0.29348331 0.25987708 -393.1398 0 957200 -393.1398 -393.1398 0.26975045 0.63374942 -0.047359343 0.22286128 -393.1398 0 957300 -393.1398 -393.1398 0.18684786 0.20874034 0.27017869 0.081624564 -393.1398 0 957400 -393.1398 -393.1398 0.010012673 0.0045527905 0.0094075613 0.016077669 -393.1398 0 957500 -393.1398 -393.1398 0.00026934844 0.0003046127 0.00061803822 -0.00011460559 -393.1398 0 Loop time of 0.652298 on 1 procs for 608 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 = -393.139680292 -393.139795108 -393.139795108 Force two-norm initial, final = 0.312556 8.44125e-07 Force max component initial, final = 0.217841 7.43094e-07 Final line search alpha, max atom move = 1 7.43094e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5403 | 0.5403 | 0.5403 | 0.0 | 82.83 Neigh | 0.017419 | 0.017419 | 0.017419 | 0.0 | 2.67 Comm | 0.024788 | 0.024788 | 0.024788 | 0.0 | 3.80 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.08 Other | | 0.06915 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957500 -393.11748 -393.11748 48.237335 -204.06124 190.62063 158.15261 -393.11748 0 957600 -393.1179 -393.1179 1.7964867 -2.4294017 2.1258578 5.6930039 -393.1179 0 957700 -393.1179 -393.1179 -0.084835381 -0.18411063 -0.11377921 0.043383695 -393.1179 0 957800 -393.1179 -393.1179 -1.998553e-05 -0.00094266344 0.00048728192 0.00039542493 -393.1179 0 957900 -393.1179 -393.1179 8.6733512e-07 2.0899947e-05 1.899926e-05 -3.7297201e-05 -393.1179 0 957993 -393.1179 -393.1179 1.036918e-08 6.9692922e-09 1.4169096e-08 9.9691535e-09 -393.1179 0 Loop time of 0.366244 on 1 procs for 493 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 = -393.117480723 -393.117900388 -393.117900388 Force two-norm initial, final = 0.390682 2.59902e-11 Force max component initial, final = 0.245416 1.70372e-11 Final line search alpha, max atom move = 1 1.70372e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31492 | 0.31492 | 0.31492 | 0.0 | 85.99 Neigh | 0.0087173 | 0.0087173 | 0.0087173 | 0.0 | 2.38 Comm | 0.010229 | 0.010229 | 0.010229 | 0.0 | 2.79 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.11 Other | | 0.03191 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957993 -393.08457 -393.08457 63.274573 -213.55994 178.88628 224.49737 -393.08457 0 958000 -393.08513 -393.08513 -12.581009 -12.22753 -20.803216 -4.7122806 -393.08513 0 958100 -393.0853 -393.0853 -6.6452415 0.17891552 -11.480874 -8.6337659 -393.0853 0 958200 -393.0853 -393.0853 -0.050947867 -0.20536402 0.023785111 0.028735308 -393.0853 0 958300 -393.0853 -393.0853 -2.5188494e-05 0.00023684499 -0.00082927394 0.00051686346 -393.0853 0 958400 -393.0853 -393.0853 -3.4085741e-07 2.452801e-05 -3.3312979e-05 7.7623974e-06 -393.0853 0 958451 -393.0853 -393.0853 -1.2283696e-08 -3.7184662e-08 -4.6530909e-09 4.9866651e-09 -393.0853 0 Loop time of 0.452412 on 1 procs for 458 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 = -393.084566436 -393.08529716 -393.08529716 Force two-norm initial, final = 0.438325 4.59767e-11 Force max component initial, final = 0.270009 4.47414e-11 Final line search alpha, max atom move = 1 4.47414e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35969 | 0.35969 | 0.35969 | 0.0 | 79.51 Neigh | 0.02318 | 0.02318 | 0.02318 | 0.0 | 5.12 Comm | 0.010738 | 0.010738 | 0.010738 | 0.0 | 2.37 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.10 Other | | 0.05829 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13166 ave 13166 max 13166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13166 Ave neighs/atom = 113.5 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958451 -393.04685 -393.04685 80.363985 -180.84432 161.73957 260.19671 -393.04685 0 958500 -393.04774 -393.04774 -4.3812267 -3.3990449 -5.8688009 -3.8758342 -393.04774 0 958600 -393.04777 -393.04777 0.9617962 1.3640179 0.90356376 0.61780698 -393.04777 0 958700 -393.04777 -393.04777 0.2612702 0.052675041 -0.036751649 0.7678872 -393.04777 0 958800 -393.04777 -393.04777 0.027289115 0.10421466 0.13694076 -0.15928808 -393.04777 0 958862 -393.04777 -393.04777 0.00023833652 0.0066904431 -0.0075344715 0.0015590379 -393.04777 0 Loop time of 0.328686 on 1 procs for 411 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 = -393.046849095 -393.047769255 -393.047769255 Force two-norm initial, final = 0.438413 1.70408e-05 Force max component initial, final = 0.31297 9.06208e-06 Final line search alpha, max atom move = 1 9.06208e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27699 | 0.27699 | 0.27699 | 0.0 | 84.27 Neigh | 0.0146 | 0.0146 | 0.0146 | 0.0 | 4.44 Comm | 0.0094061 | 0.0094061 | 0.0094061 | 0.0 | 2.86 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.11 Other | | 0.02728 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958862 -393.01018 -393.01018 100.59571 -106.07036 142.90013 264.95735 -393.01018 0 958900 -393.01107 -393.01107 3.6727985 -6.7946242 10.444171 7.3688482 -393.01107 0 959000 -393.01111 -393.01111 -2.7124325 -4.056661 -2.2696772 -1.8109592 -393.01111 0 959100 -393.01111 -393.01111 0.036752407 -0.041734272 0.11806906 0.033922433 -393.01111 0 959200 -393.01111 -393.01111 0.004865302 -0.0096324998 0.0074069143 0.016821491 -393.01111 0 959300 -393.01111 -393.01111 8.3650839e-06 8.2470388e-06 8.872931e-06 7.9752819e-06 -393.01111 0 959400 -393.01111 -393.01111 7.9108253e-08 1.3096042e-07 4.8233804e-08 5.8130538e-08 -393.01111 0 959409 -393.01111 -393.01111 -1.5675037e-08 1.4665932e-08 -3.0729475e-08 -3.0961567e-08 -393.01111 0 Loop time of 0.741834 on 1 procs for 547 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 = -393.01017934 -393.011109059 -393.011109059 Force two-norm initial, final = 0.396146 5.58568e-11 Force max component initial, final = 0.31873 3.72427e-11 Final line search alpha, max atom move = 1 3.72427e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61032 | 0.61032 | 0.61032 | 0.0 | 82.27 Neigh | 0.017766 | 0.017766 | 0.017766 | 0.0 | 2.39 Comm | 0.025501 | 0.025501 | 0.025501 | 0.0 | 3.44 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.07 Other | | 0.08764 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959409 -392.97899 -392.97899 97.133751 -51.63359 115.37667 227.65818 -392.97899 0 959500 -392.9797 -392.9797 -0.62627638 0.59560941 -0.90576716 -1.5686714 -392.9797 0 959600 -392.9797 -392.9797 -0.84249774 -0.97181669 -1.4633935 -0.092283035 -392.9797 0 959700 -392.9797 -392.9797 -0.032715565 -0.021182764 -0.043934834 -0.033029097 -392.9797 0 959800 -392.9797 -392.9797 0.0043785166 -0.0024246433 0.0012700468 0.014290146 -392.9797 0 959900 -392.9797 -392.9797 0.00021554016 7.7680798e-05 0.00064073385 -7.179416e-05 -392.9797 0 960000 -392.9797 -392.9797 2.0437289e-05 5.1554397e-05 9.3330475e-05 -8.3573006e-05 -392.9797 0 960100 -392.9797 -392.9797 7.094403e-07 1.3460577e-06 2.1180072e-06 -1.3357439e-06 -392.9797 0 960193 -392.9797 -392.9797 1.9344474e-08 3.6457188e-08 8.6820515e-09 1.2894183e-08 -392.9797 0 Loop time of 0.550415 on 1 procs for 784 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 = -392.978988739 -392.979698519 -392.979698519 Force two-norm initial, final = 0.324971 4.9945e-11 Force max component initial, final = 0.273898 4.38718e-11 Final line search alpha, max atom move = 1 4.38718e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44435 | 0.44435 | 0.44435 | 0.0 | 80.73 Neigh | 0.03243 | 0.03243 | 0.03243 | 0.0 | 5.89 Comm | 0.017619 | 0.017619 | 0.017619 | 0.0 | 3.20 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.13 Other | | 0.05515 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960193 -392.95538 -392.95538 72.302314 -34.418652 82.394461 168.93113 -392.95538 0 960200 -392.95568 -392.95568 11.73391 10.349823 14.759203 10.092703 -392.95568 0 960300 -392.95579 -392.95579 0.93887081 -0.52435499 1.8090928 1.5318746 -392.95579 0 960400 -392.95579 -392.95579 0.16122005 0.26503147 0.16029386 0.058334817 -392.95579 0 960500 -392.95579 -392.95579 0.43059386 0.75466729 -0.15850926 0.69562356 -392.95579 0 960600 -392.95579 -392.95579 -8.7107046e-05 0.04032103 -0.065839856 0.025257505 -392.95579 0 960700 -392.95579 -392.95579 6.7850322e-05 -9.3497053e-05 7.6624974e-05 0.00022042305 -392.95579 0 960800 -392.95579 -392.95579 -0.00019121081 -0.00024852749 -0.00019767465 -0.00012743029 -392.95579 0 960900 -392.95579 -392.95579 -7.7983073e-09 -3.5735877e-07 -2.6499724e-07 5.9896109e-07 -392.95579 0 961000 -392.95579 -392.95579 -4.4585114e-10 2.3604587e-09 1.1778978e-08 -1.547699e-08 -392.95579 0 961008 -392.95579 -392.95579 2.3909822e-09 -1.9950778e-08 1.2466473e-08 1.4657252e-08 -392.95579 0 Loop time of 0.532688 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.955378796 -392.955785864 -392.955785864 Force two-norm initial, final = 0.23905 3.41023e-11 Force max component initial, final = 0.20327 2.401e-11 Final line search alpha, max atom move = 1 2.401e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44601 | 0.44601 | 0.44601 | 0.0 | 83.73 Neigh | 0.011314 | 0.011314 | 0.011314 | 0.0 | 2.12 Comm | 0.017627 | 0.017627 | 0.017627 | 0.0 | 3.31 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.13 Other | | 0.0569 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961008 -392.93994 -392.93994 41.32282 -29.148925 48.885451 104.23193 -392.93994 0 961100 -392.9401 -392.9401 3.3725465 -1.3824878 6.8054918 4.6946356 -392.9401 0 961200 -392.9401 -392.9401 0.0971526 -0.073934986 0.42731305 -0.06192026 -392.9401 0 961300 -392.9401 -392.9401 0.16753721 -0.23496757 -0.11222849 0.84980768 -392.9401 0 961369 -392.9401 -392.9401 -0.00011079744 0.1147692 -0.032402605 -0.08269899 -392.9401 0 Loop time of 0.312654 on 1 procs for 361 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 = -392.939938772 -392.940096951 -392.940096951 Force two-norm initial, final = 0.148493 0.000182087 Force max component initial, final = 0.125432 0.000138127 Final line search alpha, max atom move = 1 0.000138127 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24477 | 0.24477 | 0.24477 | 0.0 | 78.29 Neigh | 0.0087161 | 0.0087161 | 0.0087161 | 0.0 | 2.79 Comm | 0.023461 | 0.023461 | 0.023461 | 0.0 | 7.50 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.10 Other | | 0.03535 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961369 -392.93276 -392.93276 12.982983 -17.014667 16.326655 39.636962 -392.93276 0 961400 -392.93278 -392.93278 0.82201026 0.63877147 0.91682818 0.91043112 -392.93278 0 961500 -392.93279 -392.93279 -0.058745915 -0.14041232 -0.12367298 0.087847554 -392.93279 0 961600 -392.93279 -392.93279 -0.33349958 0.00065463755 -0.79670951 -0.20444385 -392.93279 0 961700 -392.93279 -392.93279 -0.1113551 -0.089560041 -0.16082571 -0.083679556 -392.93279 0 961800 -392.93279 -392.93279 -0.031237926 -0.02425579 -0.036878995 -0.032578995 -392.93279 0 961900 -392.93279 -392.93279 -0.00012038512 -0.0018524657 0.0010758251 0.00041548521 -392.93279 0 962000 -392.93279 -392.93279 -8.5837004e-07 -1.0581488e-06 -1.1631757e-06 -3.5378556e-07 -392.93279 0 962100 -392.93279 -392.93279 1.7660161e-08 1.759425e-08 -3.5001309e-08 7.0387541e-08 -392.93279 0 962150 -392.93279 -392.93279 5.7250237e-09 3.8199196e-09 -1.0394085e-09 1.439456e-08 -392.93279 0 Loop time of 0.491764 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.932761511 -392.932785172 -392.932785172 Force two-norm initial, final = 0.0575236 3.07481e-11 Force max component initial, final = 0.0477017 1.73231e-11 Final line search alpha, max atom move = 1 1.73231e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41766 | 0.41766 | 0.41766 | 0.0 | 84.93 Neigh | 0.0035303 | 0.0035303 | 0.0035303 | 0.0 | 0.72 Comm | 0.016014 | 0.016014 | 0.016014 | 0.0 | 3.26 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.14 Other | | 0.05369 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962150 -392.93389 -392.93389 -7.818104 12.433647 -15.101653 -20.786306 -392.93389 0 962200 -392.93391 -392.93391 1.3100334 0.79364468 1.7889073 1.3475483 -392.93391 0 962300 -392.93391 -392.93391 -0.098243329 -0.11730959 -0.22251274 0.045092343 -392.93391 0 962400 -392.93391 -392.93391 -0.15608118 -0.081818442 -0.11912221 -0.26730291 -392.93391 0 962500 -392.93391 -392.93391 -0.1193067 -0.017157746 -0.24752408 -0.093238273 -392.93391 0 962600 -392.93391 -392.93391 0.099101779 0.15921447 0.059159182 0.078931682 -392.93391 0 962700 -392.93391 -392.93391 0.004180043 -0.0064342193 0.013489083 0.0054852653 -392.93391 0 962800 -392.93391 -392.93391 0.0012752805 0.0035283059 -0.0017417211 0.0020392569 -392.93391 0 962900 -392.93391 -392.93391 1.9486392e-06 -1.9237997e-05 6.6279477e-06 1.8455966e-05 -392.93391 0 963000 -392.93391 -392.93391 -2.9732766e-08 -3.5182179e-08 -2.6382929e-08 -2.7633191e-08 -392.93391 0 963062 -392.93391 -392.93391 -5.6598297e-09 -3.3796038e-09 -9.2402993e-09 -4.3595861e-09 -392.93391 0 Loop time of 0.595681 on 1 procs for 912 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 = -392.933891452 -392.93390646 -392.93390646 Force two-norm initial, final = 0.0367878 1.56325e-11 Force max component initial, final = 0.0250161 1.11206e-11 Final line search alpha, max atom move = 1 1.11206e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49509 | 0.49509 | 0.49509 | 0.0 | 83.11 Neigh | 0.0028789 | 0.0028789 | 0.0028789 | 0.0 | 0.48 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 3.16 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.14 Other | | 0.07792 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963062 -392.94353 -392.94353 -34.85092 25.519066 -46.654301 -83.417526 -392.94353 0 963100 -392.94366 -392.94366 2.9640494 0.50313564 5.8213569 2.5676557 -392.94366 0 963200 -392.94366 -392.94366 -1.2933089 0.95399765 -1.7860512 -3.0478732 -392.94366 0 963300 -392.94366 -392.94366 -0.66330022 -0.4077192 -1.4368008 -0.1453807 -392.94366 0 963400 -392.94366 -392.94366 -0.20845811 0.20953203 -0.28647992 -0.54842644 -392.94366 0 963500 -392.94366 -392.94366 -0.061581474 -0.092211091 -0.029174539 -0.063358791 -392.94366 0 963600 -392.94366 -392.94366 -0.0027615403 -0.0051776015 -0.0022320752 -0.00087494432 -392.94366 0 963700 -392.94366 -392.94366 -3.999672e-05 -6.0552497e-05 -3.4407321e-05 -2.5030341e-05 -392.94366 0 963800 -392.94366 -392.94366 -1.8928136e-07 9.2225875e-07 6.2396237e-07 -2.1140652e-06 -392.94366 0 963863 -392.94366 -392.94366 -5.8603302e-09 -3.9667874e-09 1.2595095e-09 -1.4873713e-08 -392.94366 0 Loop time of 0.786184 on 1 procs for 801 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 = -392.943530436 -392.94366494 -392.94366494 Force two-norm initial, final = 0.12477 1.88471e-11 Force max component initial, final = 0.100391 1.79003e-11 Final line search alpha, max atom move = 1 1.79003e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67289 | 0.67289 | 0.67289 | 0.0 | 85.59 Neigh | 0.0097165 | 0.0097165 | 0.0097165 | 0.0 | 1.24 Comm | 0.032929 | 0.032929 | 0.032929 | 0.0 | 4.19 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.09 Other | | 0.0698 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963863 -392.96178 -392.96178 -63.045108 31.932262 -78.177918 -142.88967 -392.96178 0 963900 -392.96213 -392.96213 4.0293596 11.186437 2.208532 -1.3068904 -392.96213 0 964000 -392.96215 -392.96215 -3.0524513 -6.1638224 1.1117991 -4.1053306 -392.96215 0 964100 -392.96215 -392.96215 1.0373019 -0.14983878 2.359652 0.90209239 -392.96215 0 964200 -392.96215 -392.96215 -0.51610634 -0.097354764 -1.1957179 -0.25524637 -392.96215 0 964300 -392.96215 -392.96215 -0.025824508 -0.2078672 -0.35686879 0.48726247 -392.96215 0 964400 -392.96215 -392.96215 0.015820498 0.0084974117 -0.0084604443 0.047424527 -392.96215 0 964500 -392.96215 -392.96215 -6.2341054e-05 -1.926727e-05 -7.3398413e-05 -9.4357478e-05 -392.96215 0 964600 -392.96215 -392.96215 -1.2923324e-07 -4.3109644e-06 2.1449918e-06 1.7782728e-06 -392.96215 0 964645 -392.96215 -392.96215 -1.1844804e-08 -1.1792448e-08 -3.3518571e-09 -2.0390108e-08 -392.96215 0 Loop time of 0.698989 on 1 procs for 782 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 = -392.961781571 -392.962152992 -392.962152992 Force two-norm initial, final = 0.208807 3.13585e-11 Force max component initial, final = 0.171954 2.4538e-11 Final line search alpha, max atom move = 1 2.4538e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56574 | 0.56574 | 0.56574 | 0.0 | 80.94 Neigh | 0.033832 | 0.033832 | 0.033832 | 0.0 | 4.84 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 2.65 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.12 Other | | 0.07989 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964645 -392.98818 -392.98818 -83.485963 48.37011 -108.53737 -190.29063 -392.98818 0 964700 -392.9888 -392.9888 6.4735751 32.294666 -0.1299223 -12.744018 -392.9888 0 964800 -392.98883 -392.98883 -0.16310562 -1.4953654 -1.5308328 2.5368814 -392.98883 0 964900 -392.98883 -392.98883 -0.12514701 -0.0069753158 -0.48566028 0.11719456 -392.98883 0 965000 -392.98883 -392.98883 -0.083579343 -0.1189713 -0.078408409 -0.053358317 -392.98883 0 965032 -392.98883 -392.98883 0.0020143006 0.012049221 -0.0049873561 -0.0010189633 -392.98883 0 Loop time of 0.567835 on 1 procs for 387 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.988183119 -392.988834047 -392.988834047 Force two-norm initial, final = 0.281487 1.68809e-05 Force max component initial, final = 0.228973 1.44953e-05 Final line search alpha, max atom move = 1 1.44953e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4759 | 0.4759 | 0.4759 | 0.0 | 83.81 Neigh | 0.042508 | 0.042508 | 0.042508 | 0.0 | 7.49 Comm | 0.01022 | 0.01022 | 0.01022 | 0.0 | 1.80 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.06 Other | | 0.03881 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965032 -393.0207 -393.0207 -81.118677 101.39321 -133.3221 -211.42714 -393.0207 0 965100 -393.0215 -393.0215 -8.6386736 11.352034 -2.7529213 -34.515133 -393.0215 0 965200 -393.02152 -393.02152 -1.3242417 -1.7363431 -0.86967575 -1.3667061 -393.02152 0 965300 -393.02152 -393.02152 0.5681938 0.81523445 0.16394651 0.72540044 -393.02152 0 965400 -393.02152 -393.02152 -0.016351699 0.010545352 -0.051845217 -0.0077552321 -393.02152 0 965500 -393.02152 -393.02152 -0.0011590761 -0.0061495496 -0.00092233572 0.0035946571 -393.02152 0 965600 -393.02152 -393.02152 -6.0306523e-07 4.9787247e-05 -4.1576505e-05 -1.0019938e-05 -393.02152 0 965700 -393.02152 -393.02152 -3.0502718e-06 -1.7854975e-06 -2.3817492e-06 -4.9835689e-06 -393.02152 0 965800 -393.02152 -393.02152 1.9393903e-10 1.0217702e-08 3.401507e-09 -1.3037392e-08 -393.02152 0 965840 -393.02152 -393.02152 -6.0644659e-09 -1.2072198e-08 -2.6714091e-09 -3.4497904e-09 -393.02152 0 Loop time of 0.564706 on 1 procs for 808 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 = -393.020697694 -393.021518461 -393.021518461 Force two-norm initial, final = 0.33649 1.73327e-11 Force max component initial, final = 0.254372 1.45198e-11 Final line search alpha, max atom move = 1 1.45198e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46183 | 0.46183 | 0.46183 | 0.0 | 81.78 Neigh | 0.026092 | 0.026092 | 0.026092 | 0.0 | 4.62 Comm | 0.018748 | 0.018748 | 0.018748 | 0.0 | 3.32 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.13 Other | | 0.05716 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965840 -393.05504 -393.05504 -60.167737 175.6918 -150.8971 -205.29792 -393.05504 0 965900 -393.05581 -393.05581 -0.41151099 -7.2433179 8.4818264 -2.4730415 -393.05581 0 966000 -393.05584 -393.05584 -1.7748437 -3.9996971 -0.1152403 -1.2095938 -393.05584 0 966100 -393.05584 -393.05584 -0.9082986 -1.2822964 -0.54842025 -0.89417913 -393.05584 0 966200 -393.05584 -393.05584 0.11148587 -0.30019977 0.16218295 0.47247443 -393.05584 0 966300 -393.05584 -393.05584 0.058696651 0.04494062 0.055891508 0.075257823 -393.05584 0 966378 -393.05584 -393.05584 -0.0021849759 -0.0020102692 -0.0014416418 -0.0031030165 -393.05584 0 Loop time of 0.470667 on 1 procs for 538 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 = -393.055035251 -393.055842801 -393.055842801 Force two-norm initial, final = 0.382259 5.7606e-06 Force max component initial, final = 0.246965 3.73319e-06 Final line search alpha, max atom move = 1 3.73319e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38309 | 0.38309 | 0.38309 | 0.0 | 81.39 Neigh | 0.024428 | 0.024428 | 0.024428 | 0.0 | 5.19 Comm | 0.025196 | 0.025196 | 0.025196 | 0.0 | 5.35 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.10 Other | | 0.03739 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966378 -393.08557 -393.08557 -50.466289 208.22968 -169.54254 -190.086 -393.08557 0 966400 -393.0862 -393.0862 1.7537882 23.123209 1.0026163 -18.86446 -393.0862 0 966500 -393.08626 -393.08626 -1.1050546 -0.19425793 -1.5945226 -1.5263833 -393.08626 0 966600 -393.08626 -393.08626 0.25352311 0.33506531 0.37826089 0.047243126 -393.08626 0 966700 -393.08626 -393.08626 0.012388479 0.0099471821 0.015428851 0.011789405 -393.08626 0 966800 -393.08626 -393.08626 -0.0037015149 -0.0044282668 -0.0052188033 -0.0014574745 -393.08626 0 966828 -393.08626 -393.08626 -8.0886679e-05 -0.00014444122 -0.00011300134 1.4782531e-05 -393.08626 0 Loop time of 0.297057 on 1 procs for 450 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.085569436 -393.086256442 -393.086256442 Force two-norm initial, final = 0.403189 2.25965e-07 Force max component initial, final = 0.250466 1.73666e-07 Final line search alpha, max atom move = 1 1.73666e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24419 | 0.24419 | 0.24419 | 0.0 | 82.20 Neigh | 0.010082 | 0.010082 | 0.010082 | 0.0 | 3.39 Comm | 0.0099249 | 0.0099249 | 0.0099249 | 0.0 | 3.34 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.14 Other | | 0.03236 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966828 -393.10683 -393.10683 -46.344902 197.57182 -183.48952 -153.11701 -393.10683 0 966900 -393.10726 -393.10726 9.443519 14.545718 1.7459505 12.038888 -393.10726 0 967000 -393.10727 -393.10727 -0.00097264243 -0.48486835 -0.34157009 0.82352052 -393.10727 0 967100 -393.10727 -393.10727 0.18601329 0.096141601 0.058503824 0.40339444 -393.10727 0 967200 -393.10727 -393.10727 0.29237757 -0.083762699 0.07344168 0.88745373 -393.10727 0 967300 -393.10727 -393.10727 0.018830404 0.021019468 0.0094013795 0.026070364 -393.10727 0 967400 -393.10727 -393.10727 0.016337159 0.0055226347 0.025553614 0.017935227 -393.10727 0 967500 -393.10727 -393.10727 0.00016905755 0.00010503297 0.00010250113 0.00029963855 -393.10727 0 967600 -393.10727 -393.10727 -9.3513943e-06 -9.748216e-06 -9.2374886e-06 -9.0684784e-06 -393.10727 0 967700 -393.10727 -393.10727 1.4458376e-08 2.2471409e-08 -1.332596e-08 3.4229679e-08 -393.10727 0 967708 -393.10727 -393.10727 6.2264604e-09 3.2205753e-08 4.5909435e-09 -1.8117315e-08 -393.10727 0 Loop time of 0.568678 on 1 procs for 880 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 = -393.106830827 -393.107268443 -393.107268443 Force two-norm initial, final = 0.377464 4.57746e-11 Force max component initial, final = 0.237626 3.87191e-11 Final line search alpha, max atom move = 1 3.87191e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47052 | 0.47052 | 0.47052 | 0.0 | 82.74 Neigh | 0.01598 | 0.01598 | 0.01598 | 0.0 | 2.81 Comm | 0.019458 | 0.019458 | 0.019458 | 0.0 | 3.42 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.15 Other | | 0.06172 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967708 -393.11361 -393.11361 -27.072022 172.71566 -179.9973 -73.934433 -393.11361 0 967800 -393.11375 -393.11375 0.99592288 3.3523854 -1.3463956 0.98177878 -393.11375 0 967900 -393.11375 -393.11375 -0.1259102 -0.19602902 0.59206805 -0.77376964 -393.11375 0 968000 -393.11375 -393.11375 0.031898393 0.17104967 0.22885924 -0.30421373 -393.11375 0 968100 -393.11375 -393.11375 -0.13270594 -0.047896502 -0.18817828 -0.16204305 -393.11375 0 968200 -393.11375 -393.11375 -0.17249076 -0.12519747 -0.29890269 -0.093372106 -393.11375 0 968300 -393.11375 -393.11375 -0.033458131 -0.019363006 -0.088827472 0.0078160863 -393.11375 0 968400 -393.11375 -393.11375 -0.0045209803 -0.0054843476 -0.0021628723 -0.0059157211 -393.11375 0 968500 -393.11375 -393.11375 0.0018123446 0.00069153886 0.0041658872 0.00057960782 -393.11375 0 968600 -393.11375 -393.11375 4.6586438e-07 -3.0385928e-07 -3.861034e-07 2.0875558e-06 -393.11375 0 968700 -393.11375 -393.11375 2.235259e-07 3.0154704e-07 1.1241198e-07 2.5661867e-07 -393.11375 0 968743 -393.11375 -393.11375 -6.5327957e-09 -8.1709574e-09 -5.1362469e-09 -6.2911828e-09 -393.11375 0 Loop time of 0.763541 on 1 procs for 1035 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 = -393.113614908 -393.113749888 -393.113749888 Force two-norm initial, final = 0.31394 1.74752e-11 Force max component initial, final = 0.216473 9.8235e-12 Final line search alpha, max atom move = 1 9.8235e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63578 | 0.63578 | 0.63578 | 0.0 | 83.27 Neigh | 0.0045121 | 0.0045121 | 0.0045121 | 0.0 | 0.59 Comm | 0.034365 | 0.034365 | 0.034365 | 0.0 | 4.50 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.13 Other | | 0.08774 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968743 -393.10214 -393.10214 13.095472 148.14187 -158.55578 49.700327 -393.10214 0 968800 -393.10227 -393.10227 -0.32373683 0.87153215 -0.55328849 -1.2894542 -393.10227 0 968900 -393.10227 -393.10227 0.096139504 -0.25671853 -0.47254947 1.0176865 -393.10227 0 969000 -393.10227 -393.10227 0.010894127 -0.017561933 0.041280454 0.0089638595 -393.10227 0 969100 -393.10227 -393.10227 -3.1923995e-06 -0.00040414063 0.00029740881 9.7154622e-05 -393.10227 0 969198 -393.10227 -393.10227 1.739957e-06 1.6224693e-06 1.71246e-06 1.8849417e-06 -393.10227 0 Loop time of 0.565862 on 1 procs for 455 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 = -393.10213882 -393.102267599 -393.102267599 Force two-norm initial, final = 0.269557 3.69995e-09 Force max component initial, final = 0.190678 2.26676e-09 Final line search alpha, max atom move = 1 2.26676e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49899 | 0.49899 | 0.49899 | 0.0 | 88.18 Neigh | 0.0039904 | 0.0039904 | 0.0039904 | 0.0 | 0.71 Comm | 0.0087807 | 0.0087807 | 0.0087807 | 0.0 | 1.55 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.06 Other | | 0.05365 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969198 -393.0704 -393.0704 70.037318 126.4911 -124.32647 207.94733 -393.0704 0 969200 -393.07046 -393.07046 2.7924886 12.558462 26.02233 -30.203325 -393.07046 0 969300 -393.07118 -393.07118 4.5494855 10.573341 -1.947624 5.0227395 -393.07118 0 969400 -393.07118 -393.07118 2.6245085 3.7424521 2.7825004 1.348573 -393.07118 0 969500 -393.07118 -393.07118 -0.37595879 0.55805919 -0.48490826 -1.2010273 -393.07118 0 969600 -393.07118 -393.07118 0.0061720477 0.0040418164 -0.0068243623 0.021298689 -393.07118 0 969700 -393.07118 -393.07118 0.044060323 0.054961237 0.049658317 0.027561415 -393.07118 0 969800 -393.07118 -393.07118 0.032374009 0.027090505 0.046337732 0.023693788 -393.07118 0 969900 -393.07118 -393.07118 0.015182222 0.014514795 0.010215048 0.020816823 -393.07118 0 970000 -393.07118 -393.07118 0.00013609973 0.00023101408 8.9330095e-05 8.7955026e-05 -393.07118 0 970100 -393.07118 -393.07118 1.0021839e-08 8.2410708e-08 -4.1720171e-08 -1.0625021e-08 -393.07118 0 970114 -393.07118 -393.07118 1.0618194e-07 2.7967998e-08 4.9317527e-08 2.4126028e-07 -393.07118 0 Loop time of 0.84583 on 1 procs for 916 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 = -393.07039777 -393.071179883 -393.071179883 Force two-norm initial, final = 0.340511 2.9869e-10 Force max component initial, final = 0.250082 2.90118e-10 Final line search alpha, max atom move = 1 2.90118e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68153 | 0.68153 | 0.68153 | 0.0 | 80.58 Neigh | 0.046452 | 0.046452 | 0.046452 | 0.0 | 5.49 Comm | 0.023789 | 0.023789 | 0.023789 | 0.0 | 2.81 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.12 Other | | 0.09283 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970114 -393.01928 -393.01928 117.98388 77.448122 -93.681466 370.18499 -393.01928 0 970200 -393.02134 -393.02134 -3.6107712 -3.8379636 -20.635757 13.641407 -393.02134 0 970300 -393.02136 -393.02136 0.054332874 -0.2121391 0.35368886 0.021448856 -393.02136 0 970400 -393.02136 -393.02136 0.022958029 0.039203014 -0.011810794 0.041481867 -393.02136 0 970500 -393.02136 -393.02136 -9.1318864e-06 2.8006684e-06 8.9142126e-07 -3.1087749e-05 -393.02136 0 970504 -393.02136 -393.02136 -7.3835875e-06 2.9763529e-05 -0.00010072546 4.8811166e-05 -393.02136 0 Loop time of 0.554355 on 1 procs for 390 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 = -393.019281809 -393.021359422 -393.021359422 Force two-norm initial, final = 0.490707 3.88848e-07 Force max component initial, final = 0.44524 1.21186e-07 Final line search alpha, max atom move = 1 1.21186e-07 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43828 | 0.43828 | 0.43828 | 0.0 | 79.06 Neigh | 0.036448 | 0.036448 | 0.036448 | 0.0 | 6.57 Comm | 0.011539 | 0.011539 | 0.011539 | 0.0 | 2.08 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.08 Other | | 0.06757 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970504 -392.95279 -392.95279 170.60283 40.683164 -55.420642 526.54596 -392.95279 0 970600 -392.95657 -392.95657 -0.56259891 3.172719 -1.4062767 -3.454239 -392.95657 0 970700 -392.95658 -392.95658 -0.69369225 -1.2768935 -0.45436173 -0.34982156 -392.95658 0 970800 -392.95658 -392.95658 0.37334584 0.35867125 0.079329386 0.68203688 -392.95658 0 970900 -392.95658 -392.95658 0.0025540294 0.013280126 -0.01410853 0.0084904919 -392.95658 0 971000 -392.95658 -392.95658 0.00016415355 5.6588012e-05 0.00011799468 0.00031787794 -392.95658 0 971009 -392.95658 -392.95658 -1.4540453e-06 1.4035293e-05 6.2317446e-06 -2.4629173e-05 -392.95658 0 Loop time of 0.512213 on 1 procs for 505 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 = -392.952792322 -392.956575513 -392.956575513 Force two-norm initial, final = 0.668104 4.45498e-08 Force max component initial, final = 0.633419 2.96222e-08 Final line search alpha, max atom move = 1 2.96222e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38618 | 0.38618 | 0.38618 | 0.0 | 75.39 Neigh | 0.031046 | 0.031046 | 0.031046 | 0.0 | 6.06 Comm | 0.031101 | 0.031101 | 0.031101 | 0.0 | 6.07 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.10 Other | | 0.06325 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971009 -392.8778 -392.8778 214.68768 17.888633 -17.32272 643.49712 -392.8778 0 971100 -392.88307 -392.88307 -0.064448386 -14.280945 -9.3612214 23.448821 -392.88307 0 971200 -392.88308 -392.88308 1.8379476 2.5088805 3.0077661 -0.002803686 -392.88308 0 971300 -392.88308 -392.88308 -0.84651589 -1.7143808 -1.1521618 0.32699489 -392.88308 0 971400 -392.88309 -392.88309 -0.3057495 -0.72427151 -0.18557427 -0.0074027192 -392.88309 0 971500 -392.88309 -392.88309 -0.23321854 0.076244076 -0.51598972 -0.25990996 -392.88309 0 971600 -392.88309 -392.88309 -0.075973304 -0.13509793 0.012881271 -0.10570325 -392.88309 0 971646 -392.88309 -392.88309 -0.0089821659 -0.0064022001 -0.012528791 -0.0080155069 -392.88309 0 Loop time of 0.704422 on 1 procs for 637 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.877802296 -392.883085257 -392.883085257 Force two-norm initial, final = 0.808522 2.87845e-05 Force max component initial, final = 0.774316 1.50813e-05 Final line search alpha, max atom move = 1 1.50813e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5255 | 0.5255 | 0.5255 | 0.0 | 74.60 Neigh | 0.0759 | 0.0759 | 0.0759 | 0.0 | 10.77 Comm | 0.033975 | 0.033975 | 0.033975 | 0.0 | 4.82 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.10 Other | | 0.06825 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971646 -392.80111 -392.80111 237.11409 -2.2533426 10.410729 703.18489 -392.80111 0 971700 -392.80697 -392.80697 20.267391 33.957563 11.605789 15.23882 -392.80697 0 971800 -392.80716 -392.80716 0.13450772 0.36618986 -1.5899491 1.6272824 -392.80716 0 971900 -392.80716 -392.80716 0.58712884 0.85907059 0.97630355 -0.073987609 -392.80716 0 972000 -392.80716 -392.80716 -0.37478621 -0.18863072 -0.6061967 -0.32953121 -392.80716 0 972100 -392.80716 -392.80716 -0.0047014039 0.016211965 0.020467445 -0.050783622 -392.80716 0 972200 -392.80716 -392.80716 -0.00027465477 -0.13297983 0.054286623 0.077869247 -392.80716 0 972300 -392.80716 -392.80716 0.065793209 -0.0078994295 0.088441598 0.11683746 -392.80716 0 972382 -392.80716 -392.80716 -0.0016039013 0.0028078458 0.0031045903 -0.01072414 -392.80716 0 Loop time of 0.607058 on 1 procs for 736 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.801110825 -392.807156182 -392.807156182 Force two-norm initial, final = 0.881579 1.57321e-05 Force max component initial, final = 0.846432 1.29065e-05 Final line search alpha, max atom move = 1 1.29065e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48035 | 0.48035 | 0.48035 | 0.0 | 79.13 Neigh | 0.036083 | 0.036083 | 0.036083 | 0.0 | 5.94 Comm | 0.021979 | 0.021979 | 0.021979 | 0.0 | 3.62 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.13 Other | | 0.06771 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972382 -392.72777 -392.72777 240.70606 -16.760938 28.950132 709.92898 -392.72777 0 972400 -392.73298 -392.73298 -21.774132 -117.87641 20.330286 32.223732 -392.73298 0 972500 -392.73376 -392.73376 2.893856 0.44330758 5.476926 2.7613344 -392.73376 0 972600 -392.73376 -392.73376 0.18905866 0.02777735 -0.55649331 1.095892 -392.73376 0 972700 -392.73376 -392.73376 0.02384937 0.020430821 0.035840373 0.015276916 -392.73376 0 972800 -392.73376 -392.73376 0.0040281829 0.0020438379 0.0060002133 0.0040404975 -392.73376 0 972900 -392.73376 -392.73376 3.1825462e-07 3.8040271e-07 3.9589533e-07 1.7846583e-07 -392.73376 0 972910 -392.73376 -392.73376 6.9524304e-06 4.9890741e-06 8.4944125e-06 7.3738048e-06 -392.73376 0 Loop time of 0.825866 on 1 procs for 528 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 = -392.727774456 -392.73376373 -392.73376373 Force two-norm initial, final = 0.889995 1.48373e-08 Force max component initial, final = 0.854888 1.02326e-08 Final line search alpha, max atom move = 1 1.02326e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6493 | 0.6493 | 0.6493 | 0.0 | 78.62 Neigh | 0.043917 | 0.043917 | 0.043917 | 0.0 | 5.32 Comm | 0.04471 | 0.04471 | 0.04471 | 0.0 | 5.41 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.08 Other | | 0.08717 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13182 ave 13182 max 13182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13182 Ave neighs/atom = 113.638 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972910 -392.66063 -392.66063 218.57239 -37.987668 25.313182 668.39165 -392.66063 0 973000 -392.6658 -392.6658 -6.0980865 -7.5316757 -14.393829 3.6312448 -392.6658 0 973100 -392.66584 -392.66584 -0.28974055 -0.34789716 0.20267268 -0.72399717 -392.66584 0 973200 -392.66584 -392.66584 -0.046124038 0.6361699 -1.2476419 0.47309991 -392.66584 0 973300 -392.66584 -392.66584 -0.00081682626 -0.00033945499 -0.00016282155 -0.0019482022 -392.66584 0 973340 -392.66584 -392.66584 1.4268526e-07 6.670003e-07 9.7222464e-08 -3.3616699e-07 -392.66584 0 Loop time of 0.364115 on 1 procs for 430 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.660631468 -392.665839496 -392.665839496 Force two-norm initial, final = 0.838418 4.11372e-08 Force max component initial, final = 0.805199 8.26865e-09 Final line search alpha, max atom move = 1 8.26865e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2864 | 0.2864 | 0.2864 | 0.0 | 78.66 Neigh | 0.027789 | 0.027789 | 0.027789 | 0.0 | 7.63 Comm | 0.012522 | 0.012522 | 0.012522 | 0.0 | 3.44 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.13 Other | | 0.03686 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973340 -392.68054 -392.68054 -28.042175 -10.112637 43.416827 -117.43071 -392.68054 0 973400 -392.68072 -392.68072 -7.6733457 -5.1110144 -3.0269524 -14.88207 -392.68072 0 973500 -392.68072 -392.68072 -0.55210307 0.15161974 -0.65162709 -1.1563018 -392.68072 0 973600 -392.68072 -392.68072 0.70978216 -0.033857717 0.66105077 1.5021534 -392.68072 0 973700 -392.68072 -392.68072 -0.51861666 -1.0326765 -0.58113483 0.05796133 -392.68072 0 973800 -392.68072 -392.68072 -0.019520577 -0.0062748932 -0.041739765 -0.010547074 -392.68072 0 973900 -392.68072 -392.68072 -1.13453e-05 -5.1305811e-05 -8.3374883e-06 2.56074e-05 -392.68072 0 974000 -392.68072 -392.68072 -2.2080619e-05 -1.914874e-05 -2.0553124e-05 -2.6539994e-05 -392.68072 0 974100 -392.68072 -392.68072 -4.1515514e-08 -1.5624493e-07 1.2880792e-07 -9.7109526e-08 -392.68072 0 974131 -392.68072 -392.68072 -2.0436597e-08 -1.3217294e-08 -2.6882721e-08 -2.1209776e-08 -392.68072 0 Loop time of 0.842716 on 1 procs for 791 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 = -392.680537684 -392.680720457 -392.680720457 Force two-norm initial, final = 0.156598 4.50567e-11 Force max component initial, final = 0.14152 3.23937e-11 Final line search alpha, max atom move = 1 3.23937e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67904 | 0.67904 | 0.67904 | 0.0 | 80.58 Neigh | 0.018258 | 0.018258 | 0.018258 | 0.0 | 2.17 Comm | 0.032876 | 0.032876 | 0.032876 | 0.0 | 3.90 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.10 Other | | 0.1115 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974131 -392.6163 -392.6163 187.72109 -58.013463 21.265945 599.91079 -392.6163 0 974200 -392.62035 -392.62035 6.8000687 -5.2796109 2.2628785 23.416938 -392.62035 0 974300 -392.62039 -392.62039 0.079556117 -0.23697925 0.22513184 0.25051576 -392.62039 0 974400 -392.62039 -392.62039 0.12540074 0.14049562 0.052306561 0.18340005 -392.62039 0 974500 -392.62039 -392.62039 0.0043477094 0.25543039 0.21749403 -0.45988129 -392.62039 0 974600 -392.62039 -392.62039 0.0036691377 0.0023502526 0.047202564 -0.038545403 -392.62039 0 974607 -392.62039 -392.62039 -0.0029213325 -0.011740256 0.001203732 0.001772526 -392.62039 0 Loop time of 0.487868 on 1 procs for 476 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 = -392.616302351 -392.620393317 -392.620393317 Force two-norm initial, final = 0.753882 1.61324e-05 Force max component initial, final = 0.722932 1.41546e-05 Final line search alpha, max atom move = 1 1.41546e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37171 | 0.37171 | 0.37171 | 0.0 | 76.19 Neigh | 0.029809 | 0.029809 | 0.029809 | 0.0 | 6.11 Comm | 0.014472 | 0.014472 | 0.014472 | 0.0 | 2.97 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.11 Other | | 0.07125 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974607 -392.56348 -392.56348 139.03655 -95.282228 12.001779 500.39011 -392.56348 0 974700 -392.56632 -392.56632 6.112279 -5.6001387 13.9096 10.027376 -392.56632 0 974800 -392.56635 -392.56635 -0.34117026 -0.35854743 -0.33713791 -0.32782544 -392.56635 0 974900 -392.56635 -392.56635 0.01245318 0.016078202 0.027477399 -0.006196061 -392.56635 0 975000 -392.56635 -392.56635 -0.012952685 -0.012857879 -0.011458785 -0.014541389 -392.56635 0 975100 -392.56635 -392.56635 -6.7087214e-07 -1.0590901e-06 4.7745677e-07 -1.430983e-06 -392.56635 0 975200 -392.56635 -392.56635 -6.2375009e-07 -1.2707123e-06 -1.1281319e-06 5.2759396e-07 -392.56635 0 975252 -392.56635 -392.56635 7.3264366e-08 7.4957724e-08 5.7139435e-08 8.7695937e-08 -392.56635 0 Loop time of 0.520778 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.563484895 -392.566345693 -392.566345693 Force two-norm initial, final = 0.637062 1.55812e-10 Force max component initial, final = 0.6032 1.05701e-10 Final line search alpha, max atom move = 1 1.05701e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40833 | 0.40833 | 0.40833 | 0.0 | 78.41 Neigh | 0.035197 | 0.035197 | 0.035197 | 0.0 | 6.76 Comm | 0.018841 | 0.018841 | 0.018841 | 0.0 | 3.62 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.13 Other | | 0.05762 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13143 ave 13143 max 13143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13143 Ave neighs/atom = 113.302 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975252 -392.51663 -392.51663 115.73388 -80.774938 13.814947 414.16164 -392.51663 0 975300 -392.51858 -392.51858 14.903223 16.052795 4.7737025 23.883171 -392.51858 0 975400 -392.51864 -392.51864 0.57474748 3.7614219 -0.73653376 -1.3006457 -392.51864 0 975500 -392.51864 -392.51864 -0.019859997 0.077022373 0.029492919 -0.16609528 -392.51864 0 975600 -392.51864 -392.51864 -0.0011013574 -0.0022119242 0.0028437663 -0.0039359142 -392.51864 0 975700 -392.51864 -392.51864 -0.00079042805 -0.001708585 0.00051795814 -0.0011806573 -392.51864 0 975800 -392.51864 -392.51864 -7.2804192e-07 -8.5460041e-06 5.4911533e-06 8.7072511e-07 -392.51864 0 975900 -392.51864 -392.51864 -9.6537179e-09 9.3097971e-08 -7.5170844e-08 -4.6888281e-08 -392.51864 0 976000 -392.51864 -392.51864 -3.9018236e-09 -2.7367376e-09 -3.8619762e-09 -5.106757e-09 -392.51864 0 Loop time of 0.967468 on 1 procs for 748 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.516626999 -392.518643605 -392.518643605 Force two-norm initial, final = 0.528721 1.58893e-11 Force max component initial, final = 0.499378 6.15697e-12 Final line search alpha, max atom move = 1 6.15697e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78181 | 0.78181 | 0.78181 | 0.0 | 80.81 Neigh | 0.048306 | 0.048306 | 0.048306 | 0.0 | 4.99 Comm | 0.020914 | 0.020914 | 0.020914 | 0.0 | 2.16 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.08 Other | | 0.1155 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13140 ave 13140 max 13140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13140 Ave neighs/atom = 113.276 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976000 -392.47759 -392.47759 108.10829 -33.577633 14.433563 343.46893 -392.47759 0 976100 -392.479 -392.479 -0.13814066 2.6339368 -1.9087529 -1.1396059 -392.479 0 976200 -392.479 -392.479 -0.17358806 -1.9644143 0.56986004 0.87379011 -392.479 0 976300 -392.479 -392.479 0.20149929 0.50745986 0.41546938 -0.31843137 -392.479 0 976400 -392.479 -392.479 -0.00083175857 -0.00085347367 0.0054061049 -0.007047907 -392.479 0 976500 -392.479 -392.479 1.2811172e-05 -9.7582293e-07 1.3296885e-05 2.6112453e-05 -392.479 0 976600 -392.479 -392.479 -2.1539075e-07 -4.399514e-06 -1.2308109e-06 4.9841527e-06 -392.479 0 976615 -392.479 -392.479 6.7157166e-07 -1.5192369e-06 3.943492e-06 -4.0954008e-07 -392.479 0 Loop time of 0.619851 on 1 procs for 615 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.477585163 -392.479003844 -392.479003844 Force two-norm initial, final = 0.433264 5.21333e-09 Force max component initial, final = 0.414227 4.75677e-09 Final line search alpha, max atom move = 1 4.75677e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46722 | 0.46722 | 0.46722 | 0.0 | 75.38 Neigh | 0.070132 | 0.070132 | 0.070132 | 0.0 | 11.31 Comm | 0.016327 | 0.016327 | 0.016327 | 0.0 | 2.63 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.06542 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976615 -392.44814 -392.44814 93.155074 0.24872395 11.643551 267.57295 -392.44814 0 976700 -392.44901 -392.44901 8.5707995 11.229662 5.5440349 8.9387014 -392.44901 0 976800 -392.44901 -392.44901 -0.89154065 -1.1496741 -1.1606549 -0.36429296 -392.44901 0 976900 -392.44901 -392.44901 -0.75219707 -1.2014006 -0.46302626 -0.59216435 -392.44901 0 977000 -392.44901 -392.44901 0.0040323757 0.017585821 -0.17944962 0.17396093 -392.44901 0 977100 -392.44901 -392.44901 2.5505998e-05 -7.1957563e-05 1.9672574e-05 0.00012880298 -392.44901 0 977148 -392.44901 -392.44901 1.8422196e-05 5.619105e-05 1.4290473e-06 -2.3535099e-06 -392.44901 0 Loop time of 0.502781 on 1 procs for 533 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.448138636 -392.449014423 -392.449014423 Force two-norm initial, final = 0.335999 8.68446e-08 Force max component initial, final = 0.322761 6.77934e-08 Final line search alpha, max atom move = 1 6.77934e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39843 | 0.39843 | 0.39843 | 0.0 | 79.24 Neigh | 0.042038 | 0.042038 | 0.042038 | 0.0 | 8.36 Comm | 0.014436 | 0.014436 | 0.014436 | 0.0 | 2.87 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.12 Other | | 0.0472 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977148 -392.42888 -392.42888 67.374234 10.094342 8.0137882 184.01457 -392.42888 0 977200 -392.42928 -392.42928 -1.3584737 -1.2512264 -2.0484538 -0.775741 -392.42928 0 977300 -392.4293 -392.4293 0.17685511 0.3255346 0.22845723 -0.023426508 -392.4293 0 977400 -392.4293 -392.4293 0.38396789 0.76339611 0.48624039 -0.097732836 -392.4293 0 977500 -392.4293 -392.4293 0.015840476 0.033867726 0.028730047 -0.015076344 -392.4293 0 977600 -392.4293 -392.4293 -0.0094059016 -0.018104272 0.0053206006 -0.015434034 -392.4293 0 977700 -392.4293 -392.4293 -0.00022708003 -0.00025435589 -0.00020992237 -0.00021696184 -392.4293 0 977800 -392.4293 -392.4293 -1.4135072e-05 -1.068887e-05 -1.9683683e-05 -1.2032664e-05 -392.4293 0 977862 -392.4293 -392.4293 -5.6374712e-07 -1.775122e-07 -9.4922639e-07 -5.6450276e-07 -392.4293 0 Loop time of 0.549395 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.428880235 -392.429297889 -392.429297889 Force two-norm initial, final = 0.231193 2.3828e-09 Force max component initial, final = 0.222008 1.14536e-09 Final line search alpha, max atom move = 1 1.14536e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44968 | 0.44968 | 0.44968 | 0.0 | 81.85 Neigh | 0.017407 | 0.017407 | 0.017407 | 0.0 | 3.17 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 3.47 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.14 Other | | 0.06234 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977862 -392.41948 -392.41948 32.910832 0.69047336 3.2309742 94.811048 -392.41948 0 977900 -392.41959 -392.41959 -2.793322 -2.6295463 -1.9733409 -3.7770787 -392.41959 0 978000 -392.41959 -392.41959 -0.0075627434 -0.2234383 0.065468849 0.13528122 -392.41959 0 978100 -392.41959 -392.41959 -0.021586425 0.012721239 -0.051596827 -0.025883686 -392.41959 0 978200 -392.41959 -392.41959 0.020604426 0.020508026 0.018389872 0.022915382 -392.41959 0 978300 -392.41959 -392.41959 -2.3120754e-06 5.0399892e-05 -4.1558979e-05 -1.5777139e-05 -392.41959 0 Loop time of 0.493022 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 = -392.419482546 -392.419594231 -392.419594231 Force two-norm initial, final = 0.118771 1.15594e-07 Force max component initial, final = 0.114401 6.0818e-08 Final line search alpha, max atom move = 1 6.0818e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41019 | 0.41019 | 0.41019 | 0.0 | 83.20 Neigh | 0.010788 | 0.010788 | 0.010788 | 0.0 | 2.19 Comm | 0.011965 | 0.011965 | 0.011965 | 0.0 | 2.43 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.10 Other | | 0.05952 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13117 Ave neighs/atom = 113.078 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978300 -392.4194 -392.4194 2.843074 2.4540553 -2.741848 8.8170146 -392.4194 0 978400 -392.41941 -392.41941 0.031792552 0.1873348 0.120327 -0.21228415 -392.41941 0 978500 -392.41941 -392.41941 0.15236596 0.088617547 0.13947988 0.22900046 -392.41941 0 978600 -392.41941 -392.41941 0.010927872 0.016482807 -0.13203507 0.14833588 -392.41941 0 978700 -392.41941 -392.41941 0.00080599536 0.036153634 -0.031756677 -0.0019789709 -392.41941 0 978800 -392.41941 -392.41941 0.014153531 0.020700399 0.01863777 0.0031224243 -392.41941 0 978900 -392.41941 -392.41941 -0.0077362982 -0.030266784 0.0057847097 0.0012731802 -392.41941 0 978977 -392.41941 -392.41941 0.0025196704 0.0087570708 0.0016298134 -0.0028278731 -392.41941 0 Loop time of 0.598338 on 1 procs for 677 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.419401232 -392.419407284 -392.419407284 Force two-norm initial, final = 0.0138227 1.14035e-05 Force max component initial, final = 0.0106395 1.05672e-05 Final line search alpha, max atom move = 1 1.05672e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47006 | 0.47006 | 0.47006 | 0.0 | 78.56 Neigh | 0.0032473 | 0.0032473 | 0.0032473 | 0.0 | 0.54 Comm | 0.029056 | 0.029056 | 0.029056 | 0.0 | 4.86 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.13 Other | | 0.09509 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13102 ave 13102 max 13102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13102 Ave neighs/atom = 112.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978977 -392.42868 -392.42868 -27.390923 4.3547657 -8.8592002 -77.668333 -392.42868 0 979000 -392.42877 -392.42877 -13.643473 -28.760172 -3.181438 -8.98881 -392.42877 0 979100 -392.42878 -392.42878 -0.2318056 -0.7126223 0.19984593 -0.18264042 -392.42878 0 979200 -392.42878 -392.42878 -0.4590887 -1.2421395 -0.64495863 0.50983203 -392.42878 0 979300 -392.42878 -392.42878 -0.028339944 -0.041585007 -0.11709138 0.073656557 -392.42878 0 979400 -392.42878 -392.42878 -0.0041451787 -0.0010242806 -0.0065031434 -0.0049081122 -392.42878 0 979500 -392.42878 -392.42878 0.00010599316 0.00020366846 -4.2772989e-05 0.00015708402 -392.42878 0 979600 -392.42878 -392.42878 -1.9252078e-07 -2.2059541e-07 -1.7756162e-07 -1.7940531e-07 -392.42878 0 979678 -392.42878 -392.42878 5.6615367e-10 -2.6847242e-09 2.8108533e-10 4.1020998e-09 -392.42878 0 Loop time of 0.727718 on 1 procs for 701 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 = -392.4286804 -392.428775822 -392.428775822 Force two-norm initial, final = 0.0990928 1.69567e-11 Force max component initial, final = 0.0937231 4.95004e-12 Final line search alpha, max atom move = 1 4.95004e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60874 | 0.60874 | 0.60874 | 0.0 | 83.65 Neigh | 0.011863 | 0.011863 | 0.011863 | 0.0 | 1.63 Comm | 0.02322 | 0.02322 | 0.02322 | 0.0 | 3.19 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.12 Other | | 0.08287 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13098 Ave neighs/atom = 112.914 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979678 -392.44789 -392.44789 -62.756281 -5.9317345 -14.051381 -168.28573 -392.44789 0 979700 -392.44824 -392.44824 -1.5804687 0.69071226 -0.85428624 -4.5778321 -392.44824 0 979800 -392.44828 -392.44828 -0.119569 -0.15821904 -0.13261576 -0.067872188 -392.44828 0 979900 -392.44828 -392.44828 -0.29939715 -0.61889379 -0.032617405 -0.24668027 -392.44828 0 980000 -392.44828 -392.44828 -0.25861996 -0.4647687 -0.12994388 -0.18114729 -392.44828 0 980100 -392.44828 -392.44828 0.14593104 0.19520499 -0.037190305 0.27977843 -392.44828 0 980200 -392.44828 -392.44828 0.021926975 0.10817913 -0.052595779 0.010197572 -392.44828 0 980300 -392.44828 -392.44828 0.037982928 0.053807384 0.02718828 0.032953121 -392.44828 0 980400 -392.44828 -392.44828 0.0025934763 -0.019452592 0.036532743 -0.0092997215 -392.44828 0 980470 -392.44828 -392.44828 0.00020578897 0.0003758094 -7.9965605e-05 0.00032152312 -392.44828 0 Loop time of 0.680078 on 1 procs for 792 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 = -392.44788804 -392.448281063 -392.448281063 Force two-norm initial, final = 0.212399 1.01993e-06 Force max component initial, final = 0.20306 4.53408e-07 Final line search alpha, max atom move = 1 4.53408e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55664 | 0.55664 | 0.55664 | 0.0 | 81.85 Neigh | 0.030391 | 0.030391 | 0.030391 | 0.0 | 4.47 Comm | 0.020949 | 0.020949 | 0.020949 | 0.0 | 3.08 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.13 Other | | 0.07105 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13106 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13106 Ave neighs/atom = 112.983 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980470 -392.47744 -392.47744 -90.146157 1.1380959 -18.163097 -253.41347 -392.47744 0 980500 -392.47822 -392.47822 -4.5449841 -8.9769542 -13.719131 9.0611332 -392.47822 0 980600 -392.47829 -392.47829 -0.5909367 -0.88017942 0.98873992 -1.8813706 -392.47829 0 980700 -392.47829 -392.47829 0.64671711 1.1566816 -0.39408403 1.1775537 -392.47829 0 980800 -392.47829 -392.47829 0.047564097 0.0054917688 0.065454015 0.071746506 -392.47829 0 980900 -392.47829 -392.47829 0.023301511 0.0141356 0.033157424 0.022611511 -392.47829 0 981000 -392.47829 -392.47829 0.0016339354 0.0023304721 0.00055791249 0.0020134214 -392.47829 0 981100 -392.47829 -392.47829 4.6456179e-07 -9.6855016e-06 1.3293662e-05 -2.2144753e-06 -392.47829 0 981126 -392.47829 -392.47829 3.6619602e-07 -4.6141653e-07 9.2763659e-07 6.3236801e-07 -392.47829 0 Loop time of 0.802061 on 1 procs for 656 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 = -392.477436855 -392.478292994 -392.478292994 Force two-norm initial, final = 0.318719 1.69354e-09 Force max component initial, final = 0.30574 1.11899e-09 Final line search alpha, max atom move = 1 1.11899e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64644 | 0.64644 | 0.64644 | 0.0 | 80.60 Neigh | 0.020009 | 0.020009 | 0.020009 | 0.0 | 2.49 Comm | 0.040256 | 0.040256 | 0.040256 | 0.0 | 5.02 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.09 Other | | 0.09447 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13110 Ave neighs/atom = 113.017 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981126 -392.51691 -392.51691 -106.03321 31.501532 -20.905141 -328.69603 -392.51691 0 981200 -392.5183 -392.5183 0.15599529 -0.16294318 1.5853382 -0.95440911 -392.5183 0 981300 -392.51832 -392.51832 -1.1195467 -1.9902747 -0.42176731 -0.94659813 -392.51832 0 981400 -392.51832 -392.51832 -0.089747959 0.28054591 -0.1754114 -0.37437839 -392.51832 0 981500 -392.51832 -392.51832 -0.12655065 -0.10477899 -0.33796442 0.063091453 -392.51832 0 981600 -392.51832 -392.51832 -2.5153355e-05 -0.010748333 0.0074184868 0.0032543864 -392.51832 0 981700 -392.51832 -392.51832 -0.00010623181 -0.00013293744 -2.7249466e-05 -0.00015850851 -392.51832 0 981718 -392.51832 -392.51832 -1.4826545e-06 6.1265942e-05 -3.0384374e-05 -3.5329532e-05 -392.51832 0 Loop time of 0.626042 on 1 procs for 592 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 = -392.516911347 -392.518317123 -392.518317123 Force two-norm initial, final = 0.414424 9.72328e-08 Force max component initial, final = 0.396496 7.38832e-08 Final line search alpha, max atom move = 1 7.38832e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50255 | 0.50255 | 0.50255 | 0.0 | 80.27 Neigh | 0.030671 | 0.030671 | 0.030671 | 0.0 | 4.90 Comm | 0.013643 | 0.013643 | 0.013643 | 0.0 | 2.18 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.08 Other | | 0.07854 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13133 ave 13133 max 13133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13133 Ave neighs/atom = 113.216 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981718 -392.56488 -392.56488 -111.09883 77.676418 -18.908237 -392.06467 -392.56488 0 981800 -392.56684 -392.56684 5.8096975 -3.0418986 14.179592 6.291399 -392.56684 0 981900 -392.56685 -392.56685 1.6581769 0.83387297 2.7030199 1.4376379 -392.56685 0 982000 -392.56685 -392.56685 0.7438613 2.4815278 -0.017843854 -0.2321001 -392.56685 0 982100 -392.56685 -392.56685 -0.039037358 0.018785648 -0.10152391 -0.034373812 -392.56685 0 982200 -392.56685 -392.56685 -0.011773812 -0.011796041 -0.012329958 -0.011195436 -392.56685 0 982300 -392.56685 -392.56685 -3.0064983e-06 0.00029596994 -4.5440343e-05 -0.0002595491 -392.56685 0 982327 -392.56685 -392.56685 -4.4326805e-05 -0.00081780565 0.00037813319 0.00030669205 -392.56685 0 Loop time of 0.554038 on 1 procs for 609 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 = -392.564878563 -392.566854723 -392.566854723 Force two-norm initial, final = 0.500245 1.15331e-06 Force max component initial, final = 0.472837 9.85942e-07 Final line search alpha, max atom move = 1 9.85942e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46492 | 0.46492 | 0.46492 | 0.0 | 83.91 Neigh | 0.026601 | 0.026601 | 0.026601 | 0.0 | 4.80 Comm | 0.01553 | 0.01553 | 0.01553 | 0.0 | 2.80 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.11 Other | | 0.04627 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982327 -392.61947 -392.61947 -124.17615 97.998717 -15.700245 -454.82692 -392.61947 0 982400 -392.62209 -392.62209 -9.7673597 -21.419701 -1.260711 -6.621667 -392.62209 0 982500 -392.62214 -392.62214 -1.5669872 -0.54504552 -2.6089307 -1.5469853 -392.62214 0 982600 -392.62214 -392.62214 1.327982 0.93641644 2.1528166 0.89471301 -392.62214 0 982700 -392.62214 -392.62214 0.01503425 -0.12824754 -0.024320811 0.1976711 -392.62214 0 982787 -392.62214 -392.62214 0.0016459581 0.0016828814 0.0014741746 0.0017808184 -392.62214 0 Loop time of 0.613185 on 1 procs for 460 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 = -392.619466498 -392.622138715 -392.622138715 Force two-norm initial, final = 0.581491 3.83085e-06 Force max component initial, final = 0.54841 2.14751e-06 Final line search alpha, max atom move = 1 2.14751e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50038 | 0.50038 | 0.50038 | 0.0 | 81.60 Neigh | 0.024127 | 0.024127 | 0.024127 | 0.0 | 3.93 Comm | 0.01086 | 0.01086 | 0.01086 | 0.0 | 1.77 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.07 Other | | 0.07732 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982787 -392.68023 -392.68023 -166.47126 58.898591 -19.720671 -538.59171 -392.68023 0 982800 -392.68337 -392.68337 -46.383229 -43.720386 -104.66835 9.2390522 -392.68337 0 982900 -392.68397 -392.68397 1.812589 -0.56823704 0.8839613 5.1220428 -392.68397 0 983000 -392.684 -392.684 -0.22945917 -0.93831048 0.44595405 -0.19602108 -392.684 0 983100 -392.684 -392.684 -0.32332819 -0.45329392 -0.24585442 -0.27083622 -392.684 0 983200 -392.684 -392.684 -0.21770293 0.3932535 -1.2669897 0.22062741 -392.684 0 983300 -392.684 -392.684 -0.1531548 -0.25461554 -0.0977955 -0.10705336 -392.684 0 983400 -392.684 -392.684 -0.22502749 -0.11271719 0.13690504 -0.69927032 -392.684 0 983500 -392.684 -392.684 0.19798505 0.099649178 0.16072105 0.33358492 -392.684 0 983600 -392.684 -392.684 0.0010223911 0.0022597954 0.0031689887 -0.0023616108 -392.684 0 983696 -392.684 -392.684 0.00022352365 0.00034686412 0.00087036951 -0.00054666268 -392.684 0 Loop time of 0.892974 on 1 procs for 909 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 = -392.680230823 -392.683996568 -392.683996568 Force two-norm initial, final = 0.677007 2.69388e-06 Force max component initial, final = 0.64925 1.04889e-06 Final line search alpha, max atom move = 1 1.04889e-06 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7663 | 0.7663 | 0.7663 | 0.0 | 85.81 Neigh | 0.036844 | 0.036844 | 0.036844 | 0.0 | 4.13 Comm | 0.022489 | 0.022489 | 0.022489 | 0.0 | 2.52 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.10 Other | | 0.06632 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 115 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983696 -392.7481 -392.7481 -210.23943 25.713434 -35.332001 -621.09973 -392.7481 0 983700 -392.74977 -392.74977 -793.71999 -1174.5854 -780.04031 -426.53426 -392.74977 0 983800 -392.75297 -392.75297 -2.9187954 -43.313497 4.1964489 30.360662 -392.75297 0 983900 -392.75305 -392.75305 0.10619968 -0.3256136 0.39633592 0.24787671 -392.75305 0 984000 -392.75305 -392.75305 1.6203766 -0.26241492 2.5075558 2.615989 -392.75305 0 984100 -392.75305 -392.75305 -0.034696288 0.55626823 -0.29183833 -0.36851877 -392.75305 0 984200 -392.75305 -392.75305 -0.035260918 -0.06590477 -0.031059075 -0.0088189094 -392.75305 0 984300 -392.75305 -392.75305 -0.00063328188 -0.0031021178 -0.00025277241 0.0014550446 -392.75305 0 984400 -392.75305 -392.75305 -2.6106753e-07 -4.9662225e-05 1.5492445e-05 3.3386577e-05 -392.75305 0 984438 -392.75305 -392.75305 -1.8646219e-07 -1.9261846e-05 -1.0753506e-05 2.9455966e-05 -392.75305 0 Loop time of 0.508995 on 1 procs for 742 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.748095223 -392.753049413 -392.753049413 Force two-norm initial, final = 0.776262 4.45547e-08 Force max component initial, final = 0.748467 3.55011e-08 Final line search alpha, max atom move = 1 3.55011e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39565 | 0.39565 | 0.39565 | 0.0 | 77.73 Neigh | 0.044607 | 0.044607 | 0.044607 | 0.0 | 8.76 Comm | 0.018149 | 0.018149 | 0.018149 | 0.0 | 3.57 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.12 Other | | 0.04982 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 136 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984438 -392.82269 -392.82269 -232.35251 5.9000688 -34.104156 -668.85345 -392.82269 0 984500 -392.82817 -392.82817 -5.436061 -5.2468863 -25.321258 14.259962 -392.82817 0 984600 -392.82831 -392.82831 -1.15398 -1.1326139 -2.84478 0.51545379 -392.82831 0 984700 -392.82831 -392.82831 -0.55036196 -0.58455947 -1.0548194 -0.011707026 -392.82831 0 984800 -392.82831 -392.82831 0.040255497 0.027763718 0.039728626 0.053274148 -392.82831 0 984900 -392.82831 -392.82831 0.0076017674 0.0060569112 0.010312486 0.0064359052 -392.82831 0 985000 -392.82831 -392.82831 5.3645897e-05 5.7264441e-05 3.9264918e-05 6.4408332e-05 -392.82831 0 985082 -392.82831 -392.82831 2.8697357e-06 3.8952535e-06 2.1715707e-06 2.5423828e-06 -392.82831 0 Loop time of 0.515753 on 1 procs for 644 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 = -392.822693407 -392.828310384 -392.828310384 Force two-norm initial, final = 0.83431 6.30985e-09 Force max component initial, final = 0.805693 4.68938e-09 Final line search alpha, max atom move = 1 4.68938e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41759 | 0.41759 | 0.41759 | 0.0 | 80.97 Neigh | 0.029206 | 0.029206 | 0.029206 | 0.0 | 5.66 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 2.89 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.10 Other | | 0.05343 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985082 -392.9007 -392.9007 -227.74127 -1.0325953 -17.793852 -664.39738 -392.9007 0 985100 -392.90557 -392.90557 -8.2061489 8.9823191 -51.426728 17.825963 -392.90557 0 985200 -392.90616 -392.90616 1.1402287 1.4522645 0.86393079 1.1044907 -392.90616 0 985300 -392.90617 -392.90617 0.0046850627 0.54559026 -0.05088316 -0.48065192 -392.90617 0 985400 -392.90617 -392.90617 0.095300634 0.095080811 0.068682008 0.12213908 -392.90617 0 985500 -392.90617 -392.90617 0.0071986104 0.0004944484 0.0064060181 0.014695365 -392.90617 0 985600 -392.90617 -392.90617 -0.0010096992 0.00014762729 -0.0025489469 -0.00062777791 -392.90617 0 985700 -392.90617 -392.90617 -1.2778165e-05 -5.7238758e-06 -1.6644188e-05 -1.5966431e-05 -392.90617 0 985800 -392.90617 -392.90617 -5.1343747e-08 -3.8721718e-08 -5.7047076e-08 -5.8262447e-08 -392.90617 0 985868 -392.90617 -392.90617 -9.5809763e-10 -4.796715e-09 -8.7403184e-09 1.0662741e-08 -392.90617 0 Loop time of 0.557953 on 1 procs for 786 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 = -392.900702998 -392.906169958 -392.906169958 Force two-norm initial, final = 0.828136 1.88393e-11 Force max component initial, final = 0.799994 1.28413e-11 Final line search alpha, max atom move = 1 1.28413e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45624 | 0.45624 | 0.45624 | 0.0 | 81.77 Neigh | 0.029851 | 0.029851 | 0.029851 | 0.0 | 5.35 Comm | 0.017904 | 0.017904 | 0.017904 | 0.0 | 3.21 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.12 Other | | 0.05312 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985868 -392.97599 -392.97599 -199.55829 -6.8183628 8.9107646 -600.76727 -392.97599 0 985900 -392.98019 -392.98019 -25.637319 -38.859977 2.7756433 -40.827623 -392.98019 0 986000 -392.98047 -392.98047 -0.58241627 -2.6902984 1.1694965 -0.22644698 -392.98047 0 986100 -392.98047 -392.98047 1.1637795 2.2880691 -0.24378902 1.4470585 -392.98047 0 986200 -392.98047 -392.98047 -0.38909875 -0.3574387 -1.4167528 0.60689529 -392.98047 0 986300 -392.98047 -392.98047 -0.0056297082 -0.0059412313 -0.0058657752 -0.0050821181 -392.98047 0 986400 -392.98047 -392.98047 0.00010539828 0.00024119953 8.3555219e-06 6.66398e-05 -392.98047 0 986500 -392.98047 -392.98047 -4.7498283e-08 1.0467841e-07 -4.1632295e-07 1.6914969e-07 -392.98047 0 986600 -392.98047 -392.98047 -3.6802543e-08 -6.4324335e-08 -9.2566855e-08 4.6483563e-08 -392.98047 0 986607 -392.98047 -392.98047 -1.3123478e-08 -1.9512999e-08 -1.1909533e-08 -7.9479007e-09 -392.98047 0 Loop time of 0.974231 on 1 procs for 739 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.975993659 -392.980468909 -392.980468909 Force two-norm initial, final = 0.749625 3.49829e-11 Force max component initial, final = 0.723106 2.34752e-11 Final line search alpha, max atom move = 1 2.34752e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75202 | 0.75202 | 0.75202 | 0.0 | 77.19 Neigh | 0.075634 | 0.075634 | 0.075634 | 0.0 | 7.76 Comm | 0.053837 | 0.053837 | 0.053837 | 0.0 | 5.53 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.07 Other | | 0.09189 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986607 -393.041 -393.041 -157.90914 -28.098452 38.920441 -484.54942 -393.041 0 986700 -393.04397 -393.04397 -5.7915173 -1.097096 9.2659769 -25.543433 -393.04397 0 986800 -393.04399 -393.04399 0.22359457 -0.36276554 0.34839133 0.68515793 -393.04399 0 986900 -393.04399 -393.04399 0.042836699 0.098669585 -0.10980408 0.13964459 -393.04399 0 987000 -393.04399 -393.04399 0.12598101 0.1645823 0.089884728 0.12347601 -393.04399 0 987100 -393.04399 -393.04399 0.033021622 -0.10698485 -0.019629111 0.22567882 -393.04399 0 987200 -393.04399 -393.04399 0.012634011 0.0038608641 0.0096989155 0.024342254 -393.04399 0 987300 -393.04399 -393.04399 0.013293623 -0.039459637 0.034401677 0.044938829 -393.04399 0 987400 -393.04399 -393.04399 -0.00060235922 0.0018388297 -0.002769069 -0.00087683838 -393.04399 0 987500 -393.04399 -393.04399 -4.7274947e-05 -2.57019e-05 -6.7526994e-05 -4.8595946e-05 -393.04399 0 987600 -393.04399 -393.04399 -1.0084093e-06 -1.5057859e-06 -1.311752e-06 -2.0768989e-07 -393.04399 0 987700 -393.04399 -393.04399 -8.1085226e-09 -4.4858478e-09 -1.4198131e-08 -5.641589e-09 -393.04399 0 987714 -393.04399 -393.04399 -1.5844807e-07 -1.8346102e-08 -2.6261846e-07 -1.9437965e-07 -393.04399 0 Loop time of 0.94839 on 1 procs for 1107 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 = -393.041002544 -393.043987722 -393.043987722 Force two-norm initial, final = 0.608773 3.94857e-10 Force max component initial, final = 0.583045 3.15912e-10 Final line search alpha, max atom move = 1 3.15912e-10 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76094 | 0.76094 | 0.76094 | 0.0 | 80.23 Neigh | 0.062606 | 0.062606 | 0.062606 | 0.0 | 6.60 Comm | 0.036034 | 0.036034 | 0.036034 | 0.0 | 3.80 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.10 Other | | 0.0876 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987714 -393.08908 -393.08908 -115.19992 -75.184973 66.433904 -336.84869 -393.08908 0 987800 -393.0906 -393.0906 -2.6938044 -2.9082757 -0.92476032 -4.2483771 -393.0906 0 987900 -393.09061 -393.09061 -0.28187897 1.0822791 -0.70320493 -1.2247111 -393.09061 0 988000 -393.09061 -393.09061 -0.013825563 -0.09432611 0.055996889 -0.0031474683 -393.09061 0 988100 -393.09061 -393.09061 0.022702714 -0.0055455586 0.05033684 0.023316862 -393.09061 0 988200 -393.09061 -393.09061 0.00013372825 0.00017094699 -0.00022097686 0.00045121463 -393.09061 0 988300 -393.09061 -393.09061 1.0526459e-08 2.1677643e-08 7.4345192e-08 -6.4443458e-08 -393.09061 0 988357 -393.09061 -393.09061 -2.1271121e-08 2.6655812e-09 -5.1415566e-08 -1.5063378e-08 -393.09061 0 Loop time of 0.445408 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.089081377 -393.090612759 -393.090612759 Force two-norm initial, final = 0.43991 7.95892e-11 Force max component initial, final = 0.405232 6.18369e-11 Final line search alpha, max atom move = 1 6.18369e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35859 | 0.35859 | 0.35859 | 0.0 | 80.51 Neigh | 0.024617 | 0.024617 | 0.024617 | 0.0 | 5.53 Comm | 0.015399 | 0.015399 | 0.015399 | 0.0 | 3.46 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.13 Other | | 0.04612 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988357 -393.11672 -393.11672 -69.447157 -125.47576 95.049808 -177.91552 -393.11672 0 988400 -393.11719 -393.11719 1.5523433 -0.76108483 29.835348 -24.417233 -393.11719 0 988500 -393.11721 -393.11721 -1.3570991 -1.8684778 -1.7000193 -0.50280011 -393.11721 0 988600 -393.11721 -393.11721 -0.31547338 0.29407867 -0.26340711 -0.9770917 -393.11721 0 988700 -393.11721 -393.11721 -0.14501421 -0.66936103 0.27365973 -0.039341341 -393.11721 0 988800 -393.11721 -393.11721 0.21114219 -0.085420505 0.46812663 0.25072043 -393.11721 0 988900 -393.11721 -393.11721 0.092035015 0.22580626 -0.0088000488 0.059098833 -393.11721 0 989000 -393.11721 -393.11721 0.011378512 0.00039850504 0.025881474 0.0078555571 -393.11721 0 989100 -393.11721 -393.11721 -0.00030056658 -0.02732205 -0.032239977 0.058660327 -393.11721 0 989143 -393.11721 -393.11721 0.00052646671 0.003847891 -0.0033722765 0.0011037856 -393.11721 0 Loop time of 0.577679 on 1 procs for 786 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.116715526 -393.117212569 -393.117212569 Force two-norm initial, final = 0.294151 6.33577e-06 Force max component initial, final = 0.214002 4.62852e-06 Final line search alpha, max atom move = 1 4.62852e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46258 | 0.46258 | 0.46258 | 0.0 | 80.08 Neigh | 0.013857 | 0.013857 | 0.013857 | 0.0 | 2.40 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 3.05 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.12 Other | | 0.08277 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13208 ave 13208 max 13208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13208 Ave neighs/atom = 113.862 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989143 -393.12329 -393.12329 -15.185224 -150.70636 131.53033 -26.379644 -393.12329 0 989200 -393.12336 -393.12336 0.22849896 0.015064136 0.24714994 0.42328281 -393.12336 0 989300 -393.12336 -393.12336 0.09765618 0.0039565477 0.10234508 0.18666691 -393.12336 0 989400 -393.12336 -393.12336 0.076363599 0.20203782 -0.25886508 0.28591807 -393.12336 0 989500 -393.12336 -393.12336 0.013861564 0.0098388276 0.016433269 0.015312594 -393.12336 0 989516 -393.12336 -393.12336 0.0051822714 0.0043271803 0.01059372 0.00062591441 -393.12336 0 Loop time of 0.240348 on 1 procs for 373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.12329262 -393.123359139 -393.123359139 Force two-norm initial, final = 0.24338 1.53389e-05 Force max component initial, final = 0.181258 1.27384e-05 Final line search alpha, max atom move = 1 1.27384e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20303 | 0.20303 | 0.20303 | 0.0 | 84.47 Neigh | 0.0035131 | 0.0035131 | 0.0035131 | 0.0 | 1.46 Comm | 0.0078766 | 0.0078766 | 0.0078766 | 0.0 | 3.28 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.13 Other | | 0.02556 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989516 -393.1109 -393.1109 23.41313 -184.62517 157.62315 97.24141 -393.1109 0 989600 -393.1111 -393.1111 0.79340599 0.79078423 0.93852514 0.65090859 -393.1111 0 989700 -393.1111 -393.1111 -0.045608836 -0.053645691 -0.1234696 0.040288779 -393.1111 0 989800 -393.1111 -393.1111 -0.031501025 -0.022649996 -0.034989594 -0.036863486 -393.1111 0 989900 -393.1111 -393.1111 4.608898e-05 0.00076118593 -0.00057274082 -5.0178164e-05 -393.1111 0 990000 -393.1111 -393.1111 8.5441582e-09 -2.4861036e-07 1.8068598e-07 9.3556851e-08 -393.1111 0 990074 -393.1111 -393.1111 1.8369097e-08 1.6179444e-08 3.025562e-08 8.6722265e-09 -393.1111 0 Loop time of 0.382661 on 1 procs for 558 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 = -393.110904709 -393.111099818 -393.111099818 Force two-norm initial, final = 0.316823 4.88786e-11 Force max component initial, final = 0.222049 3.6381e-11 Final line search alpha, max atom move = 1 3.6381e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32769 | 0.32769 | 0.32769 | 0.0 | 85.63 Neigh | 0.0035312 | 0.0035312 | 0.0035312 | 0.0 | 0.92 Comm | 0.011772 | 0.011772 | 0.011772 | 0.0 | 3.08 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.14 Other | | 0.03902 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990074 -393.08359 -393.08359 60.28026 -191.8123 172.71388 199.9392 -393.08359 0 990100 -393.08414 -393.08414 14.577688 4.129758 17.927808 21.675497 -393.08414 0 990200 -393.08419 -393.08419 -0.36521725 -2.4004865 -0.47317999 1.7780147 -393.08419 0 990300 -393.08419 -393.08419 -0.30421798 -0.31189074 -0.019520236 -0.58124296 -393.08419 0 990400 -393.08419 -393.08419 -0.16714452 -0.24832477 0.090605375 -0.34371415 -393.08419 0 990500 -393.08419 -393.08419 -0.077693448 -0.068862855 -0.037426109 -0.12679138 -393.08419 0 990523 -393.08419 -393.08419 0.0049361702 0.0052965422 0.0048253097 0.0046866588 -393.08419 0 Loop time of 0.511546 on 1 procs for 449 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 = -393.083590469 -393.084190008 -393.084190008 Force two-norm initial, final = 0.399792 1.31448e-05 Force max component initial, final = 0.240474 6.37283e-06 Final line search alpha, max atom move = 1 6.37283e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39919 | 0.39919 | 0.39919 | 0.0 | 78.04 Neigh | 0.016386 | 0.016386 | 0.016386 | 0.0 | 3.20 Comm | 0.028332 | 0.028332 | 0.028332 | 0.0 | 5.54 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.07 Other | | 0.06717 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990523 -393.04714 -393.04714 84.442421 -184.32956 171.218 266.43882 -393.04714 0 990600 -393.04809 -393.04809 -12.065552 -21.309773 -1.1497909 -13.737093 -393.04809 0 990700 -393.04811 -393.04811 -0.36285121 -1.3050682 -0.2134605 0.42997506 -393.04811 0 990800 -393.04811 -393.04811 -0.1915092 0.242598 0.0029186441 -0.82004426 -393.04811 0 990900 -393.04811 -393.04811 0.17287432 0.18826343 0.080660998 0.24969853 -393.04811 0 991000 -393.04811 -393.04811 0.020960244 0.022585913 0.03003056 0.010264259 -393.04811 0 991100 -393.04811 -393.04811 2.0911908e-06 6.8559765e-06 5.4406394e-06 -6.0230434e-06 -393.04811 0 991200 -393.04811 -393.04811 1.1223774e-07 1.4453737e-07 -8.7894374e-08 2.8007021e-07 -393.04811 0 991299 -393.04811 -393.04811 -4.0610738e-08 -6.2612953e-08 -6.0716986e-08 1.4977235e-09 -393.04811 0 Loop time of 0.784219 on 1 procs for 776 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 = -393.047138806 -393.048105931 -393.048105931 Force two-norm initial, final = 0.451401 1.05785e-10 Force max component initial, final = 0.320479 7.53435e-11 Final line search alpha, max atom move = 1 7.53435e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63673 | 0.63673 | 0.63673 | 0.0 | 81.19 Neigh | 0.031415 | 0.031415 | 0.031415 | 0.0 | 4.01 Comm | 0.034536 | 0.034536 | 0.034536 | 0.0 | 4.40 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.09 Other | | 0.08071 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991299 -393.00729 -393.00729 92.820824 -162.70912 149.9677 291.20389 -393.00729 0 991300 -393.00737 -393.00737 -126.5716 -188.38526 -87.861273 -103.46828 -393.00737 0 991400 -393.00839 -393.00839 -0.29742824 2.4638857 -0.7065889 -2.6495815 -393.00839 0 991500 -393.0084 -393.0084 -0.21192269 -0.62529303 -0.34530525 0.33483023 -393.0084 0 991600 -393.0084 -393.0084 -0.035424056 -0.0078129252 -0.037188599 -0.061270645 -393.0084 0 991700 -393.0084 -393.0084 -0.00072633329 -0.00049421858 -0.00049038117 -0.0011944001 -393.0084 0 991734 -393.0084 -393.0084 5.086961e-07 7.2039428e-06 -4.9553818e-08 -5.6283007e-06 -393.0084 0 Loop time of 0.374683 on 1 procs for 435 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.007289195 -393.008396336 -393.008396336 Force two-norm initial, final = 0.452213 3.31596e-08 Force max component initial, final = 0.350306 8.66935e-09 Final line search alpha, max atom move = 1 8.66935e-09 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30921 | 0.30921 | 0.30921 | 0.0 | 82.53 Neigh | 0.012348 | 0.012348 | 0.012348 | 0.0 | 3.30 Comm | 0.0092678 | 0.0092678 | 0.0092678 | 0.0 | 2.47 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.10 Other | | 0.04339 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991734 -392.96955 -392.96955 105.61614 -98.501965 128.95252 286.39785 -392.96955 0 991800 -392.97058 -392.97058 7.1187859 17.971313 -3.6131649 6.99821 -392.97058 0 991900 -392.9706 -392.9706 2.6949068 1.5141828 3.2348334 3.3357043 -392.9706 0 992000 -392.9706 -392.9706 0.0047644145 0.0099497545 0.0072997291 -0.00295624 -392.9706 0 992100 -392.9706 -392.9706 0.0094689874 -0.0369649 -0.024147979 0.089519841 -392.9706 0 992102 -392.9706 -392.9706 -0.024774285 -0.021985744 -0.029375503 -0.022961608 -392.9706 0 Loop time of 0.492663 on 1 procs for 368 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.969552549 -392.97060217 -392.97060217 Force two-norm initial, final = 0.409144 5.3118e-05 Force max component initial, final = 0.344569 3.53442e-05 Final line search alpha, max atom move = 1 3.53442e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37909 | 0.37909 | 0.37909 | 0.0 | 76.95 Neigh | 0.047482 | 0.047482 | 0.047482 | 0.0 | 9.64 Comm | 0.0087178 | 0.0087178 | 0.0087178 | 0.0 | 1.77 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.07 Other | | 0.05696 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992102 -392.93792 -392.93792 98.424846 -50.287778 103.24589 242.31643 -392.93792 0 992200 -392.93869 -392.93869 -10.136407 -8.7804386 -7.8830644 -13.745719 -392.93869 0 992300 -392.9387 -392.9387 -0.098373441 -0.72375418 -0.044898499 0.47353235 -392.9387 0 992400 -392.9387 -392.9387 -0.0038683725 -0.018522208 0.044766895 -0.037849804 -392.9387 0 992500 -392.9387 -392.9387 0.0011281543 0.0049150087 0.0034811155 -0.0050116613 -392.9387 0 992600 -392.9387 -392.9387 3.5815782e-06 3.8910082e-06 2.3055704e-06 4.5481562e-06 -392.9387 0 992700 -392.9387 -392.9387 3.2442767e-07 2.890776e-07 3.2443611e-07 3.5976932e-07 -392.9387 0 992748 -392.9387 -392.9387 2.114582e-08 2.3248212e-08 4.903099e-09 3.528615e-08 -392.9387 0 Loop time of 0.567457 on 1 procs for 646 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 = -392.937922988 -392.938696632 -392.938696632 Force two-norm initial, final = 0.33474 5.45783e-11 Force max component initial, final = 0.291577 4.2458e-11 Final line search alpha, max atom move = 1 4.2458e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46409 | 0.46409 | 0.46409 | 0.0 | 81.78 Neigh | 0.04732 | 0.04732 | 0.04732 | 0.0 | 8.34 Comm | 0.013678 | 0.013678 | 0.013678 | 0.0 | 2.41 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.10 Other | | 0.04172 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13186 Ave neighs/atom = 113.672 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992748 -392.91419 -392.91419 72.844591 -34.021641 73.19181 179.36361 -392.91419 0 992800 -392.91461 -392.91461 1.2947399 1.3812884 1.4445488 1.0583825 -392.91461 0 992900 -392.91462 -392.91462 0.13716505 -0.29644506 0.524404 0.18353622 -392.91462 0 993000 -392.91462 -392.91462 0.55971033 0.62557822 0.050190489 1.0033623 -392.91462 0 993100 -392.91462 -392.91462 0.0050011373 0.028936928 0.0070470372 -0.020980553 -392.91462 0 993140 -392.91462 -392.91462 -0.0013525712 0.024188336 0.014473787 -0.042719836 -392.91462 0 Loop time of 0.262025 on 1 procs for 392 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 = -392.914186828 -392.914623825 -392.914623825 Force two-norm initial, final = 0.24595 6.21974e-05 Force max component initial, final = 0.215857 5.14103e-05 Final line search alpha, max atom move = 1 5.14103e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21183 | 0.21183 | 0.21183 | 0.0 | 80.85 Neigh | 0.014137 | 0.014137 | 0.014137 | 0.0 | 5.40 Comm | 0.0088658 | 0.0088658 | 0.0088658 | 0.0 | 3.38 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.13 Other | | 0.02677 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993140 -392.89892 -392.89892 44.156654 -23.554521 43.796216 112.22827 -392.89892 0 993200 -392.89909 -392.89909 4.260378 8.8385504 2.1686554 1.7739282 -392.89909 0 993300 -392.89909 -392.89909 -0.55283234 0.73168753 0.59780957 -2.9879941 -392.89909 0 993400 -392.89909 -392.89909 -0.17185856 0.3331261 -0.80284315 -0.045858618 -392.89909 0 993500 -392.89909 -392.89909 0.16094554 -0.6321982 0.6304207 0.48461412 -392.89909 0 993600 -392.89909 -392.89909 0.026502723 0.056651162 0.012006335 0.010850672 -392.89909 0 993700 -392.89909 -392.89909 0.0080184122 0.017824932 -0.0086432741 0.014873578 -392.89909 0 993800 -392.89909 -392.89909 0.00094917834 0.0019350744 0.00074873261 0.00016372797 -392.89909 0 993900 -392.89909 -392.89909 9.4360705e-06 -1.6695133e-05 1.7157568e-05 2.7845777e-05 -392.89909 0 993968 -392.89909 -392.89909 -9.7234213e-09 -4.7634858e-09 -2.1307147e-08 -3.0996309e-09 -392.89909 0 Loop time of 0.544147 on 1 procs for 828 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 = -392.898919752 -392.899091927 -392.899091927 Force two-norm initial, final = 0.153411 8.79066e-11 Force max component initial, final = 0.135077 2.56464e-11 Final line search alpha, max atom move = 1 2.56464e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45056 | 0.45056 | 0.45056 | 0.0 | 82.80 Neigh | 0.017738 | 0.017738 | 0.017738 | 0.0 | 3.26 Comm | 0.018077 | 0.018077 | 0.018077 | 0.0 | 3.32 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.14 Other | | 0.05686 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993968 -392.89218 -392.89218 14.68169 -13.97253 14.584482 43.433119 -392.89218 0 994000 -392.89221 -392.89221 0.13090111 -0.065336569 1.0466662 -0.5886263 -392.89221 0 994100 -392.89221 -392.89221 -0.74337955 -0.76731424 -0.6223777 -0.84044671 -392.89221 0 994200 -392.89221 -392.89221 -0.47421982 -0.37519628 -0.4557813 -0.59168187 -392.89221 0 994300 -392.89221 -392.89221 -0.15164131 -0.041217463 -0.26387651 -0.14982996 -392.89221 0 994400 -392.89221 -392.89221 -0.024399126 -0.072290181 0.044230128 -0.045137326 -392.89221 0 994500 -392.89221 -392.89221 -4.9600985e-05 8.7367074e-05 -0.00021971573 -1.6454297e-05 -392.89221 0 994519 -392.89221 -392.89221 8.4967947e-07 1.3028754e-05 -1.3620017e-05 3.1403017e-06 -392.89221 0 Loop time of 0.348567 on 1 procs for 551 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 = -392.892181235 -392.892206848 -392.892206848 Force two-norm initial, final = 0.0596613 1.19416e-07 Force max component initial, final = 0.0522792 3.84126e-08 Final line search alpha, max atom move = 1 3.84126e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29723 | 0.29723 | 0.29723 | 0.0 | 85.27 Neigh | 0.0017812 | 0.0017812 | 0.0017812 | 0.0 | 0.51 Comm | 0.010777 | 0.010777 | 0.010777 | 0.0 | 3.09 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.23 Other | | 0.03786 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994519 -392.89393 -392.89393 -7.8068555 12.066481 -13.748998 -21.738049 -392.89393 0 994600 -392.89395 -392.89395 -0.0079783834 0.037838751 -0.066219364 0.0044454628 -392.89395 0 994700 -392.89395 -392.89395 0.027365479 0.0091319002 0.064110083 0.0088544522 -392.89395 0 994800 -392.89395 -392.89395 0.042230126 0.046280461 0.040178142 0.040231777 -392.89395 0 994900 -392.89395 -392.89395 -0.0013266986 0.01642775 0.0090622952 -0.029470141 -392.89395 0 994988 -392.89395 -392.89395 0.0010788485 -0.0004726955 -0.00030801748 0.0040172583 -392.89395 0 Loop time of 0.565141 on 1 procs for 469 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 = -392.893930368 -392.893947406 -392.893947406 Force two-norm initial, final = 0.0369335 4.9607e-06 Force max component initial, final = 0.0261661 4.83559e-06 Final line search alpha, max atom move = 1 4.83559e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49957 | 0.49957 | 0.49957 | 0.0 | 88.40 Neigh | 0.0031791 | 0.0031791 | 0.0031791 | 0.0 | 0.56 Comm | 0.0094113 | 0.0094113 | 0.0094113 | 0.0 | 1.67 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.07 Other | | 0.05248 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994988 -392.9044 -392.9044 -36.59344 21.738721 -42.139135 -89.379906 -392.9044 0 995000 -392.90452 -392.90452 44.402565 27.92377 39.80531 65.478615 -392.90452 0 995100 -392.90454 -392.90454 -0.91639754 -1.6784012 0.12766582 -1.1984572 -392.90454 0 995200 -392.90454 -392.90454 -0.4564173 -1.1734806 -0.21110426 0.015332969 -392.90454 0 995300 -392.90454 -392.90454 0.35595401 0.81304619 0.13596928 0.11884656 -392.90454 0 995400 -392.90454 -392.90454 0.009807301 0.028074296 -0.043582423 0.04493003 -392.90454 0 995500 -392.90454 -392.90454 4.2049802e-08 -8.2822306e-05 -5.6708364e-05 0.00013965682 -392.90454 0 995600 -392.90454 -392.90454 -1.6538546e-05 -2.3556291e-05 -3.8059995e-06 -2.2253348e-05 -392.90454 0 995700 -392.90454 -392.90454 -4.2714547e-08 -4.4317073e-08 -5.6404725e-08 -2.7421843e-08 -392.90454 0 995800 -392.90454 -392.90454 -4.9202274e-10 5.5241577e-09 2.8710807e-09 -9.8713067e-09 -392.90454 0 995829 -392.90454 -392.90454 3.2967739e-09 3.2262416e-09 2.7991815e-09 3.8648986e-09 -392.90454 0 Loop time of 0.723135 on 1 procs for 841 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 = -392.904395857 -392.904544753 -392.904544753 Force two-norm initial, final = 0.127854 7.40217e-12 Force max component initial, final = 0.107585 4.65217e-12 Final line search alpha, max atom move = 1 4.65217e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60799 | 0.60799 | 0.60799 | 0.0 | 84.08 Neigh | 0.016906 | 0.016906 | 0.016906 | 0.0 | 2.34 Comm | 0.018548 | 0.018548 | 0.018548 | 0.0 | 2.57 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.07878 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995829 -392.92367 -392.92367 -63.208983 32.533179 -69.913595 -152.24654 -392.92367 0 995900 -392.92406 -392.92406 -2.0174668 1.5621569 -0.13070816 -7.4838491 -392.92406 0 996000 -392.92407 -392.92407 -0.11875015 0.27827048 -1.7647943 1.1302733 -392.92407 0 996100 -392.92407 -392.92407 0.013057772 0.023861549 0.025820473 -0.010508705 -392.92407 0 996200 -392.92407 -392.92407 -6.222653e-05 -0.00013520188 -0.00016172794 0.00011025023 -392.92407 0 996300 -392.92407 -392.92407 -5.2347717e-07 4.4603781e-06 -5.4339952e-06 -5.9681449e-07 -392.92407 0 996400 -392.92407 -392.92407 -2.8725609e-08 -5.0874484e-08 -2.4289045e-08 -1.1013299e-08 -392.92407 0 Loop time of 0.393351 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.923668122 -392.924070782 -392.924070782 Force two-norm initial, final = 0.214769 6.99368e-11 Force max component initial, final = 0.183245 6.1223e-11 Final line search alpha, max atom move = 1 6.1223e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31702 | 0.31702 | 0.31702 | 0.0 | 80.59 Neigh | 0.020591 | 0.020591 | 0.020591 | 0.0 | 5.23 Comm | 0.013751 | 0.013751 | 0.013751 | 0.0 | 3.50 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.13 Other | | 0.04138 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996400 -392.95122 -392.95122 -84.668636 48.440025 -97.670889 -204.77504 -392.95122 0 996500 -392.95193 -392.95193 -1.9566361 7.7066346 -14.666842 1.0902989 -392.95193 0 996600 -392.95193 -392.95193 -0.38787438 -0.2897973 0.39260667 -1.2664325 -392.95193 0 996700 -392.95193 -392.95193 0.48178673 0.50176329 0.42939784 0.51419905 -392.95193 0 996800 -392.95193 -392.95193 0.073067952 -0.018110989 0.15545802 0.081856823 -392.95193 0 996900 -392.95193 -392.95193 0.029742165 0.025861605 0.044009029 0.019355862 -392.95193 0 997000 -392.95193 -392.95193 0.0011492611 0.00011092126 0.0015489566 0.0017879055 -392.95193 0 997066 -392.95193 -392.95193 5.4432719e-05 1.0448171e-05 0.00011177936 4.1070622e-05 -392.95193 0 Loop time of 0.621688 on 1 procs for 666 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 = -392.951220402 -392.951934178 -392.951934178 Force two-norm initial, final = 0.291155 1.90818e-07 Force max component initial, final = 0.246442 1.34512e-07 Final line search alpha, max atom move = 1 1.34512e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49494 | 0.49494 | 0.49494 | 0.0 | 79.61 Neigh | 0.052228 | 0.052228 | 0.052228 | 0.0 | 8.40 Comm | 0.015494 | 0.015494 | 0.015494 | 0.0 | 2.49 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.10 Other | | 0.05832 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997066 -392.98522 -392.98522 -86.170698 95.456272 -120.83664 -233.13173 -392.98522 0 997100 -392.98608 -392.98608 1.883888 6.0327749 -5.9413438 5.5602329 -392.98608 0 997200 -392.98615 -392.98615 0.39085523 0.38407189 0.38311565 0.40537815 -392.98615 0 997300 -392.98615 -392.98615 -0.0077065161 -0.0036989112 0.012038993 -0.03145963 -392.98615 0 997400 -392.98615 -392.98615 0.0011599995 -0.0050668212 -0.011849715 0.020396535 -392.98615 0 997500 -392.98615 -392.98615 -1.1805112e-06 9.6888931e-06 -1.1779725e-05 -1.450702e-06 -392.98615 0 997600 -392.98615 -392.98615 -2.8106082e-09 -1.0330287e-09 -2.1498643e-09 -5.2489316e-09 -392.98615 0 Loop time of 0.507013 on 1 procs for 534 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.985216634 -392.986147084 -392.986147084 Force two-norm initial, final = 0.349008 8.35983e-12 Force max component initial, final = 0.280529 6.31651e-12 Final line search alpha, max atom move = 1 6.31651e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41425 | 0.41425 | 0.41425 | 0.0 | 81.70 Neigh | 0.018266 | 0.018266 | 0.018266 | 0.0 | 3.60 Comm | 0.012262 | 0.012262 | 0.012262 | 0.0 | 2.42 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.09 Other | | 0.0617 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997600 -393.02168 -393.02168 -74.996965 156.26166 -142.27184 -238.98072 -393.02168 0 997700 -393.02266 -393.02266 5.3033534 11.179931 2.3909229 2.3392061 -393.02266 0 997800 -393.02266 -393.02266 0.17615378 -0.079313749 0.16362698 0.44414811 -393.02266 0 997900 -393.02266 -393.02266 0.0367264 0.13404562 -0.058628499 0.034762076 -393.02266 0 998000 -393.02266 -393.02266 -0.0044331157 -0.0047138437 -0.0047765672 -0.0038089362 -393.02266 0 998012 -393.02266 -393.02266 -6.0711509e-06 -0.00020733051 -0.00063216766 0.00082128472 -393.02266 0 Loop time of 0.288067 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.021676885 -393.022663419 -393.022663419 Force two-norm initial, final = 0.395437 2.14112e-06 Force max component initial, final = 0.287525 9.8822e-07 Final line search alpha, max atom move = 1 9.8822e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22963 | 0.22963 | 0.22963 | 0.0 | 79.71 Neigh | 0.017452 | 0.017452 | 0.017452 | 0.0 | 6.06 Comm | 0.010182 | 0.010182 | 0.010182 | 0.0 | 3.53 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.13 Other | | 0.03037 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998012 -393.05527 -393.05527 -74.718798 175.63128 -163.27368 -236.51399 -393.05527 0 998100 -393.05618 -393.05618 1.549148 -3.0905984 6.5845071 1.1535353 -393.05618 0 998200 -393.0562 -393.0562 -0.52057007 -1.6157932 0.58866832 -0.53458529 -393.0562 0 998300 -393.0562 -393.0562 -0.66365378 -0.48611478 -0.93581182 -0.56903473 -393.0562 0 998400 -393.0562 -393.0562 0.59908914 0.64471277 0.59190064 0.56065402 -393.0562 0 998500 -393.0562 -393.0562 -0.0016035309 0.0024143986 0.0011174995 -0.0083424908 -393.0562 0 998600 -393.0562 -393.0562 -0.00095424261 -0.0013397686 -0.0012119358 -0.0003110235 -393.0562 0 998700 -393.0562 -393.0562 3.39875e-05 -3.1836266e-05 7.0898942e-05 6.2899824e-05 -393.0562 0 998800 -393.0562 -393.0562 1.8590383e-08 5.5816055e-08 -1.3296839e-09 1.2847789e-09 -393.0562 0 998814 -393.0562 -393.0562 2.1266755e-10 2.579416e-09 2.6220755e-09 -4.5634888e-09 -393.0562 0 Loop time of 0.524086 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.055271121 -393.056200964 -393.056200964 Force two-norm initial, final = 0.415054 1.50177e-11 Force max component initial, final = 0.284522 5.49041e-12 Final line search alpha, max atom move = 1 5.49041e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42275 | 0.42275 | 0.42275 | 0.0 | 80.66 Neigh | 0.02732 | 0.02732 | 0.02732 | 0.0 | 5.21 Comm | 0.018192 | 0.018192 | 0.018192 | 0.0 | 3.47 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.15 Other | | 0.05488 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998814 -393.08096 -393.08096 -59.921279 182.31059 -165.51307 -196.56136 -393.08096 0 998900 -393.08158 -393.08158 -1.1627607 -3.7801152 0.44009069 -0.14825749 -393.08158 0 999000 -393.08158 -393.08158 -0.12011534 0.11184401 -0.4038306 -0.068359422 -393.08158 0 999100 -393.08158 -393.08158 -0.23262235 -0.024922961 -0.74770509 0.074760985 -393.08158 0 999200 -393.08158 -393.08158 -0.066804945 -0.20359159 -0.56622465 0.56940141 -393.08158 0 999300 -393.08158 -393.08158 0.0033593846 -0.0008030555 0.013878061 -0.0029968519 -393.08158 0 999400 -393.08158 -393.08158 0.0010866177 -0.00028126563 0.0038591165 -0.00031799777 -393.08158 0 999500 -393.08158 -393.08158 2.4472877e-06 -5.0162709e-05 1.079735e-05 4.6707222e-05 -393.08158 0 999600 -393.08158 -393.08158 2.4564967e-08 2.7759286e-08 2.522597e-08 2.0709647e-08 -393.08158 0 999634 -393.08158 -393.08158 -1.1486227e-09 2.2504716e-09 -4.6964723e-09 -9.9986744e-10 -393.08158 0 Loop time of 0.722734 on 1 procs for 820 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 = -393.080957838 -393.081583493 -393.081583493 Force two-norm initial, final = 0.385585 1.34898e-11 Force max component initial, final = 0.23643 5.64975e-12 Final line search alpha, max atom move = 1 5.64975e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59297 | 0.59297 | 0.59297 | 0.0 | 82.05 Neigh | 0.015695 | 0.015695 | 0.015695 | 0.0 | 2.17 Comm | 0.018011 | 0.018011 | 0.018011 | 0.0 | 2.49 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.10 Other | | 0.09521 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999634 -393.09325 -393.09325 -28.644264 178.02996 -154.72591 -109.23684 -393.09325 0 999700 -393.09347 -393.09347 2.1951555 0.056876555 4.4061523 2.1224375 -393.09347 0 999800 -393.09347 -393.09347 0.097628429 -1.5576713 0.30101918 1.5495374 -393.09347 0 999900 -393.09347 -393.09347 0.4648937 0.18531568 0.093299394 1.116066 -393.09347 0 1000000 -393.09347 -393.09347 0.019457544 0.76363543 1.3178345 -2.0230973 -393.09347 0 1000100 -393.09347 -393.09347 0.074566899 0.084814536 -0.062300665 0.20118683 -393.09347 0 1000200 -393.09347 -393.09347 0.00068812383 0.0022735061 -0.00035243198 0.00014329739 -393.09347 0 1000300 -393.09347 -393.09347 9.0827656e-06 2.5913993e-05 1.1952028e-05 -1.0617724e-05 -393.09347 0 1000307 -393.09347 -393.09347 -2.2773662e-06 -5.7973518e-07 -2.2707087e-06 -3.9816547e-06 -393.09347 0 Loop time of 0.419776 on 1 procs for 673 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.093250639 -393.093468887 -393.093468887 Force two-norm initial, final = 0.314833 6.94981e-09 Force max component initial, final = 0.21412 4.78913e-09 Final line search alpha, max atom move = 1 4.78913e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35269 | 0.35269 | 0.35269 | 0.0 | 84.02 Neigh | 0.0066879 | 0.0066879 | 0.0066879 | 0.0 | 1.59 Comm | 0.014112 | 0.014112 | 0.014112 | 0.0 | 3.36 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.13 Other | | 0.0456 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000307 -393.0881 -393.0881 9.0420894 148.94437 -134.82538 13.007279 -393.0881 0 1000400 -393.08817 -393.08817 -0.21932715 -0.33074357 -0.010232811 -0.31700506 -393.08817 0 1000500 -393.08817 -393.08817 0.78990024 1.0287719 0.79299071 0.54793812 -393.08817 0 1000600 -393.08817 -393.08817 0.0055844705 0.0063213902 0.0045314622 0.005900559 -393.08817 0 1000700 -393.08817 -393.08817 1.6776856e-06 4.0258576e-05 -0.00020128122 0.0001660557 -393.08817 0 1000800 -393.08817 -393.08817 -3.7370913e-10 1.9191198e-08 -1.5747132e-08 -4.5651931e-09 -393.08817 0 1000811 -393.08817 -393.08817 -1.7207683e-09 1.9739357e-10 2.2405891e-09 -7.6002875e-09 -393.08817 0 Loop time of 0.471191 on 1 procs for 504 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 = -393.088097699 -393.088166288 -393.088166288 Force two-norm initial, final = 0.242898 1.30605e-11 Force max component initial, final = 0.179129 9.14061e-12 Final line search alpha, max atom move = 1 9.14061e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39671 | 0.39671 | 0.39671 | 0.0 | 84.19 Neigh | 0.004704 | 0.004704 | 0.004704 | 0.0 | 1.00 Comm | 0.012276 | 0.012276 | 0.012276 | 0.0 | 2.61 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.11 Other | | 0.05686 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000811 -393.06315 -393.06315 63.689632 127.13321 -103.65495 167.59064 -393.06315 0 1000900 -393.06367 -393.06367 0.74419147 6.892067 -5.0777007 0.41820819 -393.06367 0 1001000 -393.06368 -393.06368 -0.19543255 -0.24439741 0.025487551 -0.36738778 -393.06368 0 1001100 -393.06368 -393.06368 0.0018466575 -0.0089037933 0.0056370706 0.0088066953 -393.06368 0 1001200 -393.06368 -393.06368 0.00011108355 -9.6896255e-05 0.00042060665 9.5402623e-06 -393.06368 0 1001300 -393.06368 -393.06368 -2.2865143e-07 6.4244397e-07 -3.5255831e-06 2.1971849e-06 -393.06368 0 1001332 -393.06368 -393.06368 1.4038888e-08 1.6862773e-08 1.1210154e-08 1.4043735e-08 -393.06368 0 Loop time of 0.626143 on 1 procs for 521 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 = -393.063149996 -393.063677393 -393.063677393 Force two-norm initial, final = 0.29128 3.98131e-11 Force max component initial, final = 0.201557 2.028e-11 Final line search alpha, max atom move = 1 2.028e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52328 | 0.52328 | 0.52328 | 0.0 | 83.57 Neigh | 0.014045 | 0.014045 | 0.014045 | 0.0 | 2.24 Comm | 0.01392 | 0.01392 | 0.01392 | 0.0 | 2.22 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.0093944 | 0.0093944 | 0.0093944 | 0.0 | 1.50 Other | | 0.06541 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001332 -393.01871 -393.01871 110.629 78.705143 -76.362616 329.54448 -393.01871 0 1001400 -393.02034 -393.02034 -4.5680757 2.802573 -16.872649 0.36584897 -393.02034 0 1001500 -393.02036 -393.02036 -1.4563751 -2.1068197 -2.9117088 0.64940329 -393.02036 0 1001600 -393.02036 -393.02036 0.019222018 0.87098481 -0.34216886 -0.4711499 -393.02036 0 1001700 -393.02036 -393.02036 0.79720099 0.93024542 0.92267756 0.53867998 -393.02036 0 1001800 -393.02036 -393.02036 -0.037727265 0.089857241 -0.078631161 -0.12440787 -393.02036 0 1001900 -393.02036 -393.02036 -0.00019081172 0.00083945588 -0.00061194447 -0.00079994657 -393.02036 0 1001964 -393.02036 -393.02036 -8.5862587e-05 -6.0180227e-05 5.3813015e-05 -0.00025122055 -393.02036 0 Loop time of 0.486839 on 1 procs for 632 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 = -393.018709831 -393.02035868 -393.02035868 Force two-norm initial, final = 0.437313 3.17898e-07 Force max component initial, final = 0.396374 3.02126e-07 Final line search alpha, max atom move = 1 3.02126e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38585 | 0.38585 | 0.38585 | 0.0 | 79.26 Neigh | 0.029791 | 0.029791 | 0.029791 | 0.0 | 6.12 Comm | 0.017263 | 0.017263 | 0.017263 | 0.0 | 3.55 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.14 Other | | 0.05315 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001964 -392.95789 -392.95789 154.52511 28.038435 -48.608859 484.14576 -392.95789 0 1002000 -392.96092 -392.96092 0.078542255 -9.8170085 5.0215937 5.0310415 -392.96092 0 1002100 -392.96108 -392.96108 3.9428526 1.615767 7.1895591 3.0232317 -392.96108 0 1002200 -392.96109 -392.96109 1.1159925 0.95079278 1.631011 0.76617367 -392.96109 0 1002300 -392.96109 -392.96109 0.32309805 0.10623998 0.24175979 0.62129439 -392.96109 0 1002400 -392.96109 -392.96109 0.12906217 0.19145913 0.04808727 0.14764009 -392.96109 0 1002500 -392.96109 -392.96109 -0.0029726048 0.011148637 0.0005920064 -0.020658458 -392.96109 0 1002600 -392.96109 -392.96109 0.0010479284 0.0031910968 -0.0019652759 0.0019179644 -392.96109 0 1002700 -392.96109 -392.96109 4.971826e-05 7.8243236e-05 5.0339582e-06 6.5877585e-05 -392.96109 0 1002800 -392.96109 -392.96109 -5.6780532e-08 6.3929277e-08 -2.5930535e-07 2.5034473e-08 -392.96109 0 1002847 -392.96109 -392.96109 4.835586e-12 1.1848245e-09 1.4188515e-09 -2.5891693e-09 -392.96109 0 Loop time of 0.853747 on 1 procs for 883 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 = -392.957894733 -392.961089738 -392.961089738 Force two-norm initial, final = 0.613127 7.33429e-12 Force max component initial, final = 0.582426 3.11417e-12 Final line search alpha, max atom move = 1 3.11417e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70289 | 0.70289 | 0.70289 | 0.0 | 82.33 Neigh | 0.032942 | 0.032942 | 0.032942 | 0.0 | 3.86 Comm | 0.038306 | 0.038306 | 0.038306 | 0.0 | 4.49 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.12 Other | | 0.07841 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002847 -392.88677 -392.88677 197.69776 0.87353307 -16.135856 608.3556 -392.88677 0 1002900 -392.89134 -392.89134 6.381909 7.1968488 9.9792852 1.9695929 -392.89134 0 1003000 -392.89147 -392.89147 -0.2569083 -0.095102404 -0.084223503 -0.59139898 -392.89147 0 1003100 -392.89147 -392.89147 0.14329864 0.14398071 0.26547909 0.020436122 -392.89147 0 1003200 -392.89147 -392.89147 0.0087794941 0.51719086 -0.1156759 -0.37517647 -392.89147 0 1003300 -392.89147 -392.89147 -0.00036017269 -0.00022359778 -0.00059810663 -0.00025881365 -392.89147 0 1003400 -392.89147 -392.89147 3.9075547e-07 7.9560897e-07 -3.7047474e-05 3.7424131e-05 -392.89147 0 1003500 -392.89147 -392.89147 2.4588709e-06 2.5097057e-06 2.3177887e-06 2.5491183e-06 -392.89147 0 1003549 -392.89147 -392.89147 -1.9767773e-08 -2.0616915e-08 -1.8897674e-08 -1.9788729e-08 -392.89147 0 Loop time of 0.571973 on 1 procs for 702 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 = -392.886769277 -392.891471402 -392.891471402 Force two-norm initial, final = 0.763743 5.6414e-11 Force max component initial, final = 0.732027 2.48208e-11 Final line search alpha, max atom move = 1 2.48208e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45395 | 0.45395 | 0.45395 | 0.0 | 79.36 Neigh | 0.034035 | 0.034035 | 0.034035 | 0.0 | 5.95 Comm | 0.020449 | 0.020449 | 0.020449 | 0.0 | 3.58 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.14 Other | | 0.06262 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003549 -392.81232 -392.81232 227.68847 -11.280705 13.210735 681.13538 -392.81232 0 1003600 -392.81782 -392.81782 -4.2034028 24.023221 -4.4387221 -32.194708 -392.81782 0 1003700 -392.81795 -392.81795 1.8679788 1.816269 2.4653741 1.3222932 -392.81795 0 1003800 -392.81795 -392.81795 1.2538131 1.8785542 1.2336494 0.64923581 -392.81795 0 1003900 -392.81795 -392.81795 0.68506609 0.72556787 0.57917051 0.75045988 -392.81795 0 1004000 -392.81796 -392.81796 -0.22825691 -0.054762856 0.67341437 -1.3034222 -392.81796 0 1004100 -392.81796 -392.81796 0.11961483 0.034091432 0.19608024 0.12867283 -392.81796 0 1004200 -392.81796 -392.81796 -0.052206043 -0.16732336 -0.022083097 0.032788332 -392.81796 0 1004300 -392.81796 -392.81796 -0.009612286 -0.0068971811 -0.01181801 -0.010121667 -392.81796 0 1004400 -392.81796 -392.81796 -0.00091701609 -0.0011339821 -0.00052448485 -0.0010925813 -392.81796 0 1004500 -392.81796 -392.81796 -3.4885847e-05 5.04077e-05 0.00011356881 -0.00026863405 -392.81796 0 1004600 -392.81796 -392.81796 -7.2011896e-07 -9.0294561e-07 8.7219699e-07 -2.1296083e-06 -392.81796 0 1004653 -392.81796 -392.81796 2.4366104e-06 2.3778876e-06 2.8967628e-06 2.0351807e-06 -392.81796 0 Loop time of 0.853429 on 1 procs for 1104 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.812317894 -392.817955456 -392.817955456 Force two-norm initial, final = 0.853642 5.14632e-09 Force max component initial, final = 0.819864 3.48798e-09 Final line search alpha, max atom move = 1 3.48798e-09 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69147 | 0.69147 | 0.69147 | 0.0 | 81.02 Neigh | 0.034377 | 0.034377 | 0.034377 | 0.0 | 4.03 Comm | 0.029956 | 0.029956 | 0.029956 | 0.0 | 3.51 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.03 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.14 Other | | 0.09621 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004653 -392.74033 -392.74033 237.23255 -19.289477 32.386424 698.6007 -392.74033 0 1004700 -392.74579 -392.74579 2.1856934 19.27073 -25.205894 12.492244 -392.74579 0 1004800 -392.74609 -392.74609 2.0613003 3.2155335 -0.069240938 3.0376085 -392.74609 0 1004900 -392.74609 -392.74609 -0.25206256 -0.16483096 -0.24947762 -0.34187909 -392.74609 0 1005000 -392.74609 -392.74609 -0.0091809879 -0.028123892 -0.0093877036 0.0099686317 -392.74609 0 1005100 -392.74609 -392.74609 0.018920461 0.0021672667 0.033319005 0.021275111 -392.74609 0 1005200 -392.74609 -392.74609 2.4128958e-05 3.9182066e-05 9.4885368e-05 -6.168056e-05 -392.74609 0 1005277 -392.74609 -392.74609 -4.5869181e-06 -3.7285356e-06 -1.4170777e-05 4.1385582e-06 -392.74609 0 Loop time of 0.538805 on 1 procs for 624 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 = -392.74032851 -392.746088277 -392.746088277 Force two-norm initial, final = 0.875538 2.05816e-08 Force max component initial, final = 0.841204 1.70696e-08 Final line search alpha, max atom move = 1 1.70696e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4455 | 0.4455 | 0.4455 | 0.0 | 82.68 Neigh | 0.020861 | 0.020861 | 0.020861 | 0.0 | 3.87 Comm | 0.016907 | 0.016907 | 0.016907 | 0.0 | 3.14 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.14 Other | | 0.05468 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13182 ave 13182 max 13182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13182 Ave neighs/atom = 113.638 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005277 -392.67421 -392.67421 222.88215 -34.516256 36.191481 666.97121 -392.67421 0 1005300 -392.67882 -392.67882 1.8699873 28.097649 20.686902 -43.174589 -392.67882 0 1005400 -392.67935 -392.67935 23.419682 18.951205 32.184911 19.12293 -392.67935 0 1005500 -392.67936 -392.67936 1.1453912 1.9517962 1.8649026 -0.38052519 -392.67936 0 1005600 -392.67936 -392.67936 -0.0011923132 0.0022394307 0.0004125073 -0.0062288777 -392.67936 0 1005700 -392.67936 -392.67936 0.00025299979 0.00097366192 0.00044264886 -0.00065731143 -392.67936 0 1005800 -392.67936 -392.67936 2.1084783e-05 1.0675102e-05 2.4659593e-05 2.7919655e-05 -392.67936 0 1005900 -392.67936 -392.67936 2.0661697e-06 1.8932184e-06 2.0129101e-06 2.2923806e-06 -392.67936 0 1006000 -392.67936 -392.67936 1.4905024e-08 2.0983944e-08 -3.9231889e-09 2.7654316e-08 -392.67936 0 1006052 -392.67936 -392.67936 5.9990571e-10 8.0048223e-10 2.1374592e-09 -1.1382243e-09 -392.67936 0 Loop time of 0.758487 on 1 procs for 775 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 = -392.674213349 -392.679360366 -392.679360366 Force two-norm initial, final = 0.836454 5.81408e-12 Force max component initial, final = 0.803442 2.57569e-12 Final line search alpha, max atom move = 1 2.57569e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59989 | 0.59989 | 0.59989 | 0.0 | 79.09 Neigh | 0.035401 | 0.035401 | 0.035401 | 0.0 | 4.67 Comm | 0.054499 | 0.054499 | 0.054499 | 0.0 | 7.19 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.11 Other | | 0.06771 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006052 -392.69668 -392.69668 -48.308198 -17.5641 25.00689 -152.36738 -392.69668 0 1006100 -392.69697 -392.69697 -0.53287898 -0.25721721 0.89583458 -2.2372543 -392.69697 0 1006200 -392.69698 -392.69698 0.58027432 1.0067452 1.0865634 -0.35248559 -392.69698 0 1006300 -392.69698 -392.69698 0.3557471 0.31739788 0.23477414 0.51506927 -392.69698 0 1006400 -392.69698 -392.69698 0.55871114 0.81767842 0.91021345 -0.051758442 -392.69698 0 1006500 -392.69698 -392.69698 0.31388043 0.092385272 0.40182588 0.44743015 -392.69698 0 1006600 -392.69698 -392.69698 0.067339266 -0.067099883 -0.12705554 0.39617322 -392.69698 0 1006696 -392.69698 -392.69698 0.06564753 0.10343716 0.07824205 0.015263384 -392.69698 0 Loop time of 0.48838 on 1 procs for 644 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 = -392.696677564 -392.696977555 -392.696977555 Force two-norm initial, final = 0.194127 0.000164325 Force max component initial, final = 0.183614 0.000124638 Final line search alpha, max atom move = 1 0.000124638 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4034 | 0.4034 | 0.4034 | 0.0 | 82.60 Neigh | 0.01162 | 0.01162 | 0.01162 | 0.0 | 2.38 Comm | 0.016639 | 0.016639 | 0.016639 | 0.0 | 3.41 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.15 Other | | 0.0559 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006696 -392.63344 -392.63344 194.04515 -54.676833 34.326642 602.48565 -392.63344 0 1006700 -392.63435 -392.63435 -298.915 -500.45159 -682.7492 286.45579 -392.63435 0 1006800 -392.63748 -392.63748 1.2944754 -44.914788 31.998119 16.800095 -392.63748 0 1006900 -392.63752 -392.63752 -0.42565454 -1.4664228 0.15230964 0.037149552 -392.63752 0 1007000 -392.63752 -392.63752 -0.18965004 -0.43098925 -0.32647751 0.18851665 -392.63752 0 1007100 -392.63752 -392.63752 0.42454076 0.58566036 0.15257135 0.53539056 -392.63752 0 1007200 -392.63752 -392.63752 -0.16040886 -0.17732384 -0.13673116 -0.16717158 -392.63752 0 1007300 -392.63752 -392.63752 0.14743633 -0.031364568 0.2677461 0.20592744 -392.63752 0 1007400 -392.63752 -392.63752 0.005420272 0.27543951 0.15027384 -0.40945253 -392.63752 0 1007402 -392.63752 -392.63752 -0.052848455 -0.054691762 -0.052514368 -0.051339236 -392.63752 0 Loop time of 0.689439 on 1 procs for 706 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 = -392.633438468 -392.637522135 -392.637522135 Force two-norm initial, final = 0.756848 0.000129338 Force max component initial, final = 0.725973 6.59341e-05 Final line search alpha, max atom move = 1 6.59341e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55467 | 0.55467 | 0.55467 | 0.0 | 80.45 Neigh | 0.023589 | 0.023589 | 0.023589 | 0.0 | 3.42 Comm | 0.019665 | 0.019665 | 0.019665 | 0.0 | 2.85 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.12 Other | | 0.09054 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007402 -392.58147 -392.58147 141.63077 -96.926383 21.139921 500.67877 -392.58147 0 1007500 -392.58427 -392.58427 -1.039283 -3.2066729 0.75519417 -0.66637016 -392.58427 0 1007600 -392.5843 -392.5843 -1.4802723 -0.85217274 -1.7570717 -1.8315725 -392.5843 0 1007700 -392.5843 -392.5843 0.049989066 0.0093476423 0.054618339 0.086001215 -392.5843 0 1007800 -392.5843 -392.5843 -0.00033155507 -0.00012621599 -9.0173197e-05 -0.00077827601 -392.5843 0 1007900 -392.5843 -392.5843 3.5564267e-09 1.2189215e-07 -4.4552096e-08 -6.667077e-08 -392.5843 0 1007908 -392.5843 -392.5843 1.5838333e-07 2.5548959e-07 -1.9304752e-08 2.3896516e-07 -392.5843 0 Loop time of 0.417878 on 1 procs for 506 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.581469315 -392.584297241 -392.584297241 Force two-norm initial, final = 0.637714 4.66767e-10 Force max component initial, final = 0.603501 3.08086e-10 Final line search alpha, max atom move = 1 3.08086e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33259 | 0.33259 | 0.33259 | 0.0 | 79.59 Neigh | 0.022632 | 0.022632 | 0.022632 | 0.0 | 5.42 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 3.58 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.13 Other | | 0.04702 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13355 ave 13355 max 13355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13355 Ave neighs/atom = 115.129 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007908 -392.53526 -392.53526 111.9622 -84.722264 10.073212 410.53567 -392.53526 0 1008000 -392.5372 -392.5372 2.6768849 0.66220529 3.5014905 3.866959 -392.5372 0 1008100 -392.53722 -392.53722 0.78040072 -0.10026552 0.80466737 1.6368003 -392.53722 0 1008200 -392.53722 -392.53722 0.277365 0.82823727 -0.2365863 0.24044403 -392.53722 0 1008300 -392.53722 -392.53722 0.013017207 0.012472017 0.020320998 0.0062586064 -392.53722 0 1008400 -392.53722 -392.53722 -0.00084784866 -0.00035231006 -0.0024648057 0.00027356979 -392.53722 0 1008500 -392.53722 -392.53722 -6.474559e-05 -0.0010052088 0.00062391851 0.00018705353 -392.53722 0 1008600 -392.53722 -392.53722 -3.2600092e-05 6.69569e-05 4.6215635e-05 -0.00021097281 -392.53722 0 1008700 -392.53722 -392.53722 -2.4448048e-07 6.2117534e-08 -5.7238534e-07 -2.2317365e-07 -392.53722 0 1008746 -392.53722 -392.53722 7.0431028e-08 4.1252857e-08 1.0819522e-07 6.1845001e-08 -392.53722 0 Loop time of 1.00817 on 1 procs for 838 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.535262767 -392.537217315 -392.537217315 Force two-norm initial, final = 0.52471 1.6175e-10 Force max component initial, final = 0.494967 1.30469e-10 Final line search alpha, max atom move = 1 1.30469e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84265 | 0.84265 | 0.84265 | 0.0 | 83.58 Neigh | 0.024367 | 0.024367 | 0.024367 | 0.0 | 2.42 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 2.24 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.09 Other | | 0.1176 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008746 -392.49667 -392.49667 100.44914 -39.775247 3.3514217 337.77123 -392.49667 0 1008800 -392.49799 -392.49799 5.727489 5.1857105 6.5769258 5.4198308 -392.49799 0 1008900 -392.49802 -392.49802 0.1894397 0.13336599 0.52412027 -0.089167148 -392.49802 0 1009000 -392.49802 -392.49802 0.14910315 0.32623181 0.043510211 0.077567438 -392.49802 0 1009100 -392.49802 -392.49802 -0.012424692 -0.013428308 -0.013117544 -0.010728223 -392.49802 0 1009200 -392.49802 -392.49802 -1.3804385e-05 -5.6891385e-06 0.00046284391 -0.00049856793 -392.49802 0 1009300 -392.49802 -392.49802 1.1116085e-08 -2.7671531e-07 -1.7775129e-07 4.8781486e-07 -392.49802 0 1009369 -392.49802 -392.49802 4.1194492e-09 -2.8150562e-09 3.1577096e-09 1.2015694e-08 -392.49802 0 Loop time of 0.523833 on 1 procs for 623 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 = -392.496673973 -392.498024101 -392.498024101 Force two-norm initial, final = 0.426319 2.46567e-11 Force max component initial, final = 0.40732 1.44891e-11 Final line search alpha, max atom move = 1 1.44891e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42624 | 0.42624 | 0.42624 | 0.0 | 81.37 Neigh | 0.021606 | 0.021606 | 0.021606 | 0.0 | 4.12 Comm | 0.01779 | 0.01779 | 0.01779 | 0.0 | 3.40 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.14 Other | | 0.05736 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009369 -392.46751 -392.46751 85.856333 -5.6103686 0.49856609 262.6808 -392.46751 0 1009400 -392.46829 -392.46829 -4.2683882 -13.006694 -12.672665 12.874195 -392.46829 0 1009500 -392.46834 -392.46834 0.034923322 0.047106231 0.018968404 0.038695332 -392.46834 0 1009600 -392.46834 -392.46834 0.13580071 0.27763513 -0.1663335 0.29610051 -392.46834 0 1009700 -392.46834 -392.46834 0.029439256 0.059228372 0.022843516 0.0062458796 -392.46834 0 1009800 -392.46834 -392.46834 0.0094293718 0.018091833 0.022677813 -0.012481531 -392.46834 0 1009900 -392.46834 -392.46834 0.045216616 0.045073714 0.036930522 0.053645611 -392.46834 0 1010000 -392.46834 -392.46834 0.022309309 0.016994702 -0.089301278 0.1392345 -392.46834 0 1010100 -392.46834 -392.46834 -0.0054153643 0.044508499 -0.0013240972 -0.059430494 -392.46834 0 1010200 -392.46834 -392.46834 -2.5680393e-05 -0.00015996465 -4.5546096e-05 0.00012846956 -392.46834 0 1010300 -392.46834 -392.46834 -1.9217543e-06 -2.1120867e-06 -7.0288208e-06 3.3756446e-06 -392.46834 0 1010331 -392.46834 -392.46834 1.4261214e-06 3.3770297e-06 3.3500286e-07 5.6633148e-07 -392.46834 0 Loop time of 0.741663 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.467509986 -392.468337136 -392.468337136 Force two-norm initial, final = 0.329394 4.15455e-09 Force max component initial, final = 0.316827 4.07384e-09 Final line search alpha, max atom move = 1 4.07384e-09 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61353 | 0.61353 | 0.61353 | 0.0 | 82.72 Neigh | 0.015944 | 0.015944 | 0.015944 | 0.0 | 2.15 Comm | 0.025447 | 0.025447 | 0.025447 | 0.0 | 3.43 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.03 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.15 Other | | 0.08541 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13133 ave 13133 max 13133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13133 Ave neighs/atom = 113.216 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010331 -392.44842 -392.44842 61.930347 5.5163175 -0.5476229 180.82235 -392.44842 0 1010400 -392.44881 -392.44881 -5.2415575 -7.0729233 0.83143412 -9.4831833 -392.44881 0 1010500 -392.44881 -392.44881 0.077181189 -0.04277139 0.27059279 0.0037221659 -392.44881 0 1010600 -392.44881 -392.44881 0.071590112 -0.13730091 0.13538224 0.21668901 -392.44881 0 1010700 -392.44881 -392.44881 0.27008224 -0.039783172 0.43568596 0.41434394 -392.44881 0 1010800 -392.44881 -392.44881 0.038806123 0.05021763 0.042738703 0.023462034 -392.44881 0 1010808 -392.44881 -392.44881 0.006748835 -0.0032336023 0.032850483 -0.0093703758 -392.44881 0 Loop time of 0.381218 on 1 procs for 477 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.448420777 -392.44881334 -392.44881334 Force two-norm initial, final = 0.22654 4.20986e-05 Force max component initial, final = 0.218131 3.96336e-05 Final line search alpha, max atom move = 1 3.96336e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31309 | 0.31309 | 0.31309 | 0.0 | 82.13 Neigh | 0.010371 | 0.010371 | 0.010371 | 0.0 | 2.72 Comm | 0.013232 | 0.013232 | 0.013232 | 0.0 | 3.47 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.15 Other | | 0.04387 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010808 -392.43913 -392.43913 30.173162 -1.8324077 -1.3487533 93.700647 -392.43913 0 1010900 -392.43924 -392.43924 -0.1134353 -1.1026206 0.018479841 0.74383481 -392.43924 0 1011000 -392.43924 -392.43924 0.38564464 0.42560455 0.35721619 0.37411317 -392.43924 0 1011100 -392.43924 -392.43924 -0.020803687 -0.037993432 -0.0055246679 -0.018892961 -392.43924 0 1011200 -392.43924 -392.43924 -0.034803105 -0.0035887898 -0.062619091 -0.038201434 -392.43924 0 1011300 -392.43924 -392.43924 -4.4405178e-05 -0.0018133172 0.0016856454 -5.5437153e-06 -392.43924 0 1011400 -392.43924 -392.43924 6.1118419e-06 6.6474884e-05 8.0038915e-05 -0.00012817827 -392.43924 0 1011500 -392.43924 -392.43924 4.6476913e-06 -6.8976935e-05 7.3053202e-05 9.8668071e-06 -392.43924 0 1011600 -392.43924 -392.43924 -4.7580369e-09 -8.4090906e-08 7.3733285e-08 -3.9164899e-09 -392.43924 0 1011654 -392.43924 -392.43924 -2.0541904e-08 -1.9765497e-08 -1.8079506e-08 -2.378071e-08 -392.43924 0 Loop time of 0.806048 on 1 procs for 846 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.439132667 -392.439237126 -392.439237126 Force two-norm initial, final = 0.117137 4.4369e-11 Force max component initial, final = 0.113047 2.86904e-11 Final line search alpha, max atom move = 1 2.86904e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70345 | 0.70345 | 0.70345 | 0.0 | 87.27 Neigh | 0.0072944 | 0.0072944 | 0.0072944 | 0.0 | 0.90 Comm | 0.021181 | 0.021181 | 0.021181 | 0.0 | 2.63 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.12 Other | | 0.073 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13125 ave 13125 max 13125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13125 Ave neighs/atom = 113.147 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011654 -392.43914 -392.43914 3.23976 2.5112578 -2.7407341 9.9487562 -392.43914 0 1011700 -392.43915 -392.43915 -0.22029466 0.028369828 -0.35074823 -0.33850557 -392.43915 0 1011800 -392.43915 -392.43915 0.013810633 -0.24189991 -0.050216392 0.3335482 -392.43915 0 1011900 -392.43915 -392.43915 0.1227292 0.13894288 0.21138872 0.017855985 -392.43915 0 1012000 -392.43915 -392.43915 -0.056316343 -0.12181009 -0.072959889 0.025820951 -392.43915 0 1012100 -392.43915 -392.43915 -3.0206696e-05 -3.2400627e-05 -7.1113056e-05 1.2893595e-05 -392.43915 0 1012200 -392.43915 -392.43915 -8.5951145e-07 -1.2757756e-05 -3.791659e-06 1.3970881e-05 -392.43915 0 1012300 -392.43915 -392.43915 -2.1032658e-07 -2.3247745e-07 -2.8335732e-07 -1.1514495e-07 -392.43915 0 1012358 -392.43915 -392.43915 -1.0732471e-08 1.3821124e-08 1.383958e-08 -5.9858118e-08 -392.43915 0 Loop time of 0.78763 on 1 procs for 704 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.43914051 -392.439146298 -392.439146298 Force two-norm initial, final = 0.0148233 7.63296e-11 Force max component initial, final = 0.0120036 7.2221e-11 Final line search alpha, max atom move = 1 7.2221e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69464 | 0.69464 | 0.69464 | 0.0 | 88.19 Neigh | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.18 Comm | 0.031189 | 0.031189 | 0.031189 | 0.0 | 3.96 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.09 Other | | 0.0595 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13110 Ave neighs/atom = 113.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012358 -392.4485 -392.4485 -24.266584 6.0936501 -4.239134 -74.654268 -392.4485 0 1012400 -392.44859 -392.44859 0.9273869 1.0218817 1.1801754 0.5801036 -392.44859 0 1012500 -392.44859 -392.44859 0.21131238 0.087930714 -0.11882323 0.66482966 -392.44859 0 1012600 -392.44859 -392.44859 0.3003812 0.39507964 0.76667874 -0.26061478 -392.44859 0 1012700 -392.44859 -392.44859 0.036202141 0.018009846 -0.057982952 0.14857953 -392.44859 0 1012800 -392.44859 -392.44859 -4.1749278e-05 -2.4329231e-05 -0.0005895958 0.0004886772 -392.44859 0 1012881 -392.44859 -392.44859 -7.6571529e-06 -7.5656631e-06 -8.4623542e-06 -6.9434414e-06 -392.44859 0 Loop time of 0.752921 on 1 procs for 523 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.44850301 -392.448594037 -392.448594037 Force two-norm initial, final = 0.0952232 1.78649e-08 Force max component initial, final = 0.0900739 1.02097e-08 Final line search alpha, max atom move = 1 1.02097e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62849 | 0.62849 | 0.62849 | 0.0 | 83.47 Neigh | 0.013121 | 0.013121 | 0.013121 | 0.0 | 1.74 Comm | 0.024369 | 0.024369 | 0.024369 | 0.0 | 3.24 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.06 Other | | 0.08635 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13106 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13106 Ave neighs/atom = 112.983 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012881 -392.46776 -392.46776 -56.762354 -1.6863466 -5.4516128 -163.1491 -392.46776 0 1012900 -392.4681 -392.4681 8.6621117 10.313467 10.366608 5.3062603 -392.4681 0 1013000 -392.46814 -392.46814 7.2800691 14.828984 5.0431529 1.9680702 -392.46814 0 1013100 -392.46814 -392.46814 -0.010366352 -0.0072440974 -0.012237 -0.011617958 -392.46814 0 1013200 -392.46814 -392.46814 -0.010989723 -0.0091624286 -0.01091411 -0.012892632 -392.46814 0 1013300 -392.46814 -392.46814 -2.3203087e-06 -5.0670108e-06 -5.1321144e-06 3.2381991e-06 -392.46814 0 1013400 -392.46814 -392.46814 5.2093589e-10 -7.6572525e-09 9.4607857e-09 -2.4072552e-10 -392.46814 0 1013416 -392.46814 -392.46814 2.1453304e-08 4.4437796e-09 3.6802298e-08 2.3113835e-08 -392.46814 0 Loop time of 0.786086 on 1 procs for 535 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 = -392.467764643 -392.468138265 -392.468138265 Force two-norm initial, final = 0.205449 5.28746e-11 Force max component initial, final = 0.196837 4.43961e-11 Final line search alpha, max atom move = 1 4.43961e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60246 | 0.60246 | 0.60246 | 0.0 | 76.64 Neigh | 0.040058 | 0.040058 | 0.040058 | 0.0 | 5.10 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 2.66 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.07 Other | | 0.122 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13118 ave 13118 max 13118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13118 Ave neighs/atom = 113.086 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013416 -392.49726 -392.49726 -81.769673 7.8376168 -6.8692898 -246.27735 -392.49726 0 1013500 -392.49806 -392.49806 0.10338405 0.69617399 0.91494568 -1.3009675 -392.49806 0 1013600 -392.49808 -392.49808 2.4568199 2.9262638 1.5972166 2.8469792 -392.49808 0 1013700 -392.49808 -392.49808 -0.43536977 -0.31526488 -0.5134204 -0.47742402 -392.49808 0 1013800 -392.49808 -392.49808 -0.0051975393 -0.011211814 0.00410039 -0.0084811945 -392.49808 0 1013900 -392.49808 -392.49808 0.0021538037 0.00098192032 -0.0012497211 0.0067292119 -392.49808 0 1014000 -392.49808 -392.49808 5.5983746e-06 -0.00026707616 0.00025906402 2.4807265e-05 -392.49808 0 1014100 -392.49808 -392.49808 -7.1899653e-06 8.7035436e-06 -1.6240395e-06 -2.86494e-05 -392.49808 0 1014189 -392.49808 -392.49808 -1.4842056e-08 -2.0561964e-08 1.6488643e-09 -2.5613069e-08 -392.49808 0 Loop time of 0.60182 on 1 procs for 773 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.497263918 -392.498079162 -392.498079162 Force two-norm initial, final = 0.309418 1.34693e-10 Force max component initial, final = 0.297095 3.96776e-11 Final line search alpha, max atom move = 1 3.96776e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46348 | 0.46348 | 0.46348 | 0.0 | 77.01 Neigh | 0.045544 | 0.045544 | 0.045544 | 0.0 | 7.57 Comm | 0.03 | 0.03 | 0.03 | 0.0 | 4.98 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.13 Other | | 0.06181 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014189 -392.5365 -392.5365 -96.872705 39.506774 -9.7407686 -320.38412 -392.5365 0 1014200 -392.53757 -392.53757 -66.128699 -212.80855 32.736299 -18.313846 -392.53757 0 1014300 -392.53785 -392.53785 -0.66130504 -1.3628663 -0.16976036 -0.45128848 -392.53785 0 1014400 -392.53785 -392.53785 0.020496126 -0.64308716 0.43612709 0.26844845 -392.53785 0 1014500 -392.53785 -392.53785 -0.0070365031 0.026032682 -0.015366556 -0.031775635 -392.53785 0 1014590 -392.53785 -392.53785 7.4858108e-05 -3.7401386e-05 0.00042002829 -0.00015805258 -392.53785 0 Loop time of 0.302571 on 1 procs for 401 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 = -392.536503945 -392.537852115 -392.537852115 Force two-norm initial, final = 0.404592 9.44192e-07 Force max component initial, final = 0.38643 5.06522e-07 Final line search alpha, max atom move = 1 5.06522e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24148 | 0.24148 | 0.24148 | 0.0 | 79.81 Neigh | 0.017341 | 0.017341 | 0.017341 | 0.0 | 5.73 Comm | 0.010706 | 0.010706 | 0.010706 | 0.0 | 3.54 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.03 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.13 Other | | 0.03257 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014590 -392.58397 -392.58397 -105.77382 83.117453 -15.20706 -385.23186 -392.58397 0 1014600 -392.58545 -392.58545 -48.0625 -204.47077 121.94133 -61.658053 -392.58545 0 1014700 -392.5859 -392.5859 27.608979 3.6701815 23.461695 55.695059 -392.5859 0 1014800 -392.58591 -392.58591 -1.0603115 -0.016313239 -1.9411668 -1.2234544 -392.58591 0 1014900 -392.58591 -392.58591 -0.92246157 0.051523308 -1.2347814 -1.5841266 -392.58591 0 1015000 -392.58591 -392.58591 0.22870936 0.33174107 -0.055711538 0.41009854 -392.58591 0 1015100 -392.58591 -392.58591 0.0001373941 0.0018557663 -0.0034827489 0.0020391649 -392.58591 0 1015200 -392.58591 -392.58591 8.0930869e-05 0.00028865444 -0.00078986239 0.00074400055 -392.58591 0 1015300 -392.58591 -392.58591 1.2071326e-06 1.0816395e-06 1.5396472e-06 1.0001112e-06 -392.58591 0 1015372 -392.58591 -392.58591 -1.8561958e-08 -1.3139126e-08 -1.8204049e-08 -2.43427e-08 -392.58591 0 Loop time of 0.843709 on 1 procs for 782 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 = -392.58397233 -392.585906028 -392.585906028 Force two-norm initial, final = 0.493034 4.38446e-11 Force max component initial, final = 0.464555 2.93582e-11 Final line search alpha, max atom move = 1 2.93582e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69654 | 0.69654 | 0.69654 | 0.0 | 82.56 Neigh | 0.039532 | 0.039532 | 0.039532 | 0.0 | 4.69 Comm | 0.021065 | 0.021065 | 0.021065 | 0.0 | 2.50 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.10 Other | | 0.08559 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015372 -392.63783 -392.63783 -124.44864 99.421494 -22.220533 -450.54689 -392.63783 0 1015400 -392.64026 -392.64026 -88.45057 -105.68126 -61.139776 -98.530674 -392.64026 0 1015500 -392.64051 -392.64051 -2.1498882 -0.071897576 -8.9533672 2.5756001 -392.64051 0 1015600 -392.64051 -392.64051 0.93916053 1.3091991 0.44213654 1.0661459 -392.64051 0 1015700 -392.64051 -392.64051 -0.16921033 -0.71292358 -0.43500304 0.64029562 -392.64051 0 1015800 -392.64051 -392.64051 0.56490152 0.69004344 0.71824169 0.28641943 -392.64051 0 1015900 -392.64051 -392.64051 -0.0033429217 0.018585042 -0.025971021 -0.0026427861 -392.64051 0 1016000 -392.64051 -392.64051 -0.0003758671 -0.00052014313 -0.00019103273 -0.00041642543 -392.64051 0 1016100 -392.64051 -392.64051 0.00013953101 -2.3980889e-05 0.00024421552 0.00019835839 -392.64051 0 1016173 -392.64051 -392.64051 1.0336285e-08 1.9219209e-08 -3.0937989e-08 4.2727635e-08 -392.64051 0 Loop time of 0.599627 on 1 procs for 801 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.63782805 -392.640509395 -392.640509395 Force two-norm initial, final = 0.576973 7.18857e-11 Force max component initial, final = 0.543204 5.15214e-11 Final line search alpha, max atom move = 1 5.15214e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4811 | 0.4811 | 0.4811 | 0.0 | 80.23 Neigh | 0.03226 | 0.03226 | 0.03226 | 0.0 | 5.38 Comm | 0.021105 | 0.021105 | 0.021105 | 0.0 | 3.52 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.14 Other | | 0.06416 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016173 -392.69794 -392.69794 -172.33517 54.115405 -34.235579 -536.88534 -392.69794 0 1016200 -392.7014 -392.7014 108.02664 51.748452 107.81017 164.52131 -392.7014 0 1016300 -392.70175 -392.70175 2.1535977 7.100407 1.6530977 -2.2927117 -392.70175 0 1016400 -392.70176 -392.70176 -0.061849251 0.12513626 0.10618634 -0.41687035 -392.70176 0 1016500 -392.70176 -392.70176 -0.019071729 -0.070942823 -0.032072179 0.045799815 -392.70176 0 1016600 -392.70176 -392.70176 -0.0047956164 0.0013571085 -0.049265073 0.033521115 -392.70176 0 1016700 -392.70176 -392.70176 -0.052865041 -0.13437395 -0.026483993 0.0022628245 -392.70176 0 1016800 -392.70176 -392.70176 0.0037314861 0.0080817824 -0.00098681561 0.0040994915 -392.70176 0 1016900 -392.70176 -392.70176 0.000351365 0.00046082926 0.00027155016 0.00032171559 -392.70176 0 1017000 -392.70176 -392.70176 -5.2841798e-06 -3.2209033e-06 -2.7646673e-06 -9.8669689e-06 -392.70176 0 1017070 -392.70176 -392.70176 -2.9682028e-09 -2.4776428e-09 2.0873831e-09 -8.5143488e-09 -392.70176 0 Loop time of 0.751407 on 1 procs for 897 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.69793708 -392.70175762 -392.70175762 Force two-norm initial, final = 0.675183 1.7278e-11 Force max component initial, final = 0.647134 1.0264e-11 Final line search alpha, max atom move = 1 1.0264e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60742 | 0.60742 | 0.60742 | 0.0 | 80.84 Neigh | 0.033893 | 0.033893 | 0.033893 | 0.0 | 4.51 Comm | 0.022168 | 0.022168 | 0.022168 | 0.0 | 2.95 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.12 Other | | 0.08688 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017070 -392.76518 -392.76518 -207.58779 24.682294 -37.660847 -609.78481 -392.76518 0 1017100 -392.76963 -392.76963 -17.714224 -22.309159 -7.099257 -23.734256 -392.76963 0 1017200 -392.76998 -392.76998 -1.4185044 -0.75834985 -0.1510491 -3.3461143 -392.76998 0 1017300 -392.76998 -392.76998 0.072228409 0.53153912 0.088229234 -0.40308313 -392.76998 0 1017400 -392.76998 -392.76998 0.1603089 -0.00040640194 0.73338574 -0.25205264 -392.76998 0 1017500 -392.76998 -392.76998 -0.079694502 -0.085341512 -0.074107314 -0.079634678 -392.76998 0 1017600 -392.76998 -392.76998 -0.10441511 0.23235273 -0.30275426 -0.24284378 -392.76998 0 1017700 -392.76998 -392.76998 -0.062714726 0.035465856 -0.099542378 -0.12406766 -392.76998 0 1017800 -392.76998 -392.76998 -0.049287918 -0.051510958 -0.028387044 -0.067965752 -392.76998 0 1017900 -392.76998 -392.76998 -0.0004309571 -0.00061266884 -0.00030668717 -0.00037351528 -392.76998 0 1017958 -392.76998 -392.76998 -3.8350008e-05 -3.833545e-05 -3.7109007e-05 -3.9605568e-05 -392.76998 0 Loop time of 0.631825 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.765184463 -392.769982658 -392.769982658 Force two-norm initial, final = 0.762384 1.0831e-07 Force max component initial, final = 0.734754 4.77289e-08 Final line search alpha, max atom move = 1 4.77289e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51629 | 0.51629 | 0.51629 | 0.0 | 81.71 Neigh | 0.025702 | 0.025702 | 0.025702 | 0.0 | 4.07 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 3.41 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.13 Other | | 0.0673 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 71 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017958 -392.83823 -392.83823 -223.22189 10.808172 -33.761802 -646.71204 -392.83823 0 1018000 -392.84323 -392.84323 -2.3203538 -6.7737068 -0.27882863 0.091474073 -392.84323 0 1018100 -392.84349 -392.84349 -1.3966797 -2.883518 0.95754811 -2.2640691 -392.84349 0 1018200 -392.8435 -392.8435 -4.3638294 -3.4077032 -6.6468151 -3.0369701 -392.8435 0 1018300 -392.8435 -392.8435 0.015674303 -0.042510376 0.13472552 -0.045192239 -392.8435 0 1018400 -392.8435 -392.8435 -0.038222635 -0.062684489 -0.027684642 -0.024298773 -392.8435 0 1018500 -392.8435 -392.8435 -0.00068266132 -0.0010471962 0.00086546889 -0.0018662566 -392.8435 0 1018589 -392.8435 -392.8435 0.00026194889 -0.0010892669 0.0020180536 -0.00014294 -392.8435 0 Loop time of 0.52858 on 1 procs for 631 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.838230158 -392.843498103 -392.843498103 Force two-norm initial, final = 0.806944 2.85603e-06 Force max component initial, final = 0.778945 2.42978e-06 Final line search alpha, max atom move = 1 2.42978e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40917 | 0.40917 | 0.40917 | 0.0 | 77.41 Neigh | 0.053534 | 0.053534 | 0.053534 | 0.0 | 10.13 Comm | 0.016076 | 0.016076 | 0.016076 | 0.0 | 3.04 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.12 Other | | 0.04905 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018589 -392.91315 -392.91315 -212.47248 9.55848 -16.935418 -630.0405 -392.91315 0 1018600 -392.91723 -392.91723 83.644851 130.51424 44.235011 76.185302 -392.91723 0 1018700 -392.91805 -392.91805 -32.403894 -15.538991 -59.69374 -21.978952 -392.91805 0 1018800 -392.91808 -392.91808 -1.1435428 -1.2052655 -1.1072617 -1.1181013 -392.91808 0 1018900 -392.91808 -392.91808 -1.2559462 -1.8806165 -0.48914293 -1.3980792 -392.91808 0 1019000 -392.91808 -392.91808 0.0017071369 0.37840842 0.13366685 -0.50695385 -392.91808 0 1019100 -392.91808 -392.91808 -0.0017297579 0.012973368 -0.014640637 -0.0035220043 -392.91808 0 1019200 -392.91808 -392.91808 -2.5682034e-05 0.001028551 -0.00069927755 -0.00040631958 -392.91808 0 1019224 -392.91808 -392.91808 -6.1909716e-05 -0.0015496879 -0.00045121139 0.0018151702 -392.91808 0 Loop time of 0.759965 on 1 procs for 635 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 = -392.913153889 -392.918077448 -392.918077448 Force two-norm initial, final = 0.785528 2.95033e-06 Force max component initial, final = 0.758566 2.18588e-06 Final line search alpha, max atom move = 1 2.18588e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5947 | 0.5947 | 0.5947 | 0.0 | 78.25 Neigh | 0.069599 | 0.069599 | 0.069599 | 0.0 | 9.16 Comm | 0.017692 | 0.017692 | 0.017692 | 0.0 | 2.33 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.09 Other | | 0.07716 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 91 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019224 -392.98328 -392.98328 -177.53563 9.5194813 11.212093 -553.33847 -392.98328 0 1019300 -392.98703 -392.98703 14.322552 8.4652582 26.832127 7.6702691 -392.98703 0 1019400 -392.98707 -392.98707 -0.7380313 -1.5907167 -0.041310165 -0.58206701 -392.98707 0 1019500 -392.98707 -392.98707 -1.1090181 -1.0139591 -0.43047825 -1.8826168 -392.98707 0 1019600 -392.98707 -392.98707 0.35619988 0.72901383 0.021640543 0.31794527 -392.98707 0 1019700 -392.98707 -392.98707 0.0029511281 0.12600711 -0.016366107 -0.10078762 -392.98707 0 1019800 -392.98707 -392.98707 -0.0012608576 -0.084020426 0.11785493 -0.037617073 -392.98707 0 1019900 -392.98707 -392.98707 0.0015589413 -0.0076037653 0.015649723 -0.0033691339 -392.98707 0 1020000 -392.98707 -392.98707 0.0040826027 0.0043713269 0.0055288008 0.0023476804 -392.98707 0 1020100 -392.98707 -392.98707 1.5800902e-05 0.00012153806 -4.1707467e-05 -3.242789e-05 -392.98707 0 1020200 -392.98707 -392.98707 1.0276962e-07 7.3699264e-07 -5.7953306e-07 1.5084927e-07 -392.98707 0 1020230 -392.98707 -392.98707 7.3703847e-08 7.6218722e-08 9.9058754e-08 4.5834064e-08 -392.98707 0 Loop time of 1.04494 on 1 procs for 1006 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 = -392.983281427 -392.987074254 -392.987074254 Force two-norm initial, final = 0.690647 2.66591e-10 Force max component initial, final = 0.665986 1.19191e-10 Final line search alpha, max atom move = 1 1.19191e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84248 | 0.84248 | 0.84248 | 0.0 | 80.62 Neigh | 0.020418 | 0.020418 | 0.020418 | 0.0 | 1.95 Comm | 0.03422 | 0.03422 | 0.03422 | 0.0 | 3.27 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.10 Other | | 0.1466 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020230 -393.04095 -393.04095 -136.69992 -17.130749 36.848648 -429.81765 -393.04095 0 1020300 -393.04323 -393.04323 -0.53541751 -4.0716118 3.67262 -1.2072607 -393.04323 0 1020400 -393.04329 -393.04329 -3.5359827 -10.76093 -0.29745075 0.45043288 -393.04329 0 1020500 -393.04329 -393.04329 -0.86572294 -0.97633293 -0.42708846 -1.1937474 -393.04329 0 1020600 -393.04329 -393.04329 0.038481619 -0.34496504 0.17827665 0.28213324 -393.04329 0 1020700 -393.04329 -393.04329 0.003438513 0.014339539 -0.0066074023 0.0025834019 -393.04329 0 1020800 -393.04329 -393.04329 3.9519793e-05 -0.00025155475 2.464548e-05 0.00034546865 -393.04329 0 1020840 -393.04329 -393.04329 6.7828135e-05 9.9075061e-05 4.0267354e-05 6.4141991e-05 -393.04329 0 Loop time of 0.441317 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.04095025 -393.043294876 -393.043294876 Force two-norm initial, final = 0.53985 1.50927e-07 Force max component initial, final = 0.517182 1.19177e-07 Final line search alpha, max atom move = 1 1.19177e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35373 | 0.35373 | 0.35373 | 0.0 | 80.15 Neigh | 0.025579 | 0.025579 | 0.025579 | 0.0 | 5.80 Comm | 0.015179 | 0.015179 | 0.015179 | 0.0 | 3.44 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.13 Other | | 0.04613 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020840 -393.08052 -393.08052 -101.37954 -77.60404 54.713909 -281.24849 -393.08052 0 1020900 -393.08157 -393.08157 -17.032843 -35.091938 16.77788 -32.784472 -393.08157 0 1021000 -393.08159 -393.08159 0.67884615 1.097739 0.22137678 0.71742268 -393.08159 0 1021100 -393.08159 -393.08159 -0.36183983 -0.36551988 1.2159112 -1.9359108 -393.08159 0 1021200 -393.08159 -393.08159 0.099477085 0.11571031 0.41671375 -0.23399281 -393.08159 0 1021300 -393.08159 -393.08159 0.087902668 0.086888786 0.10697502 0.069844198 -393.08159 0 1021400 -393.08159 -393.08159 0.017407596 0.013907432 0.010394656 0.0279207 -393.08159 0 1021500 -393.08159 -393.08159 2.4256393e-06 5.7638134e-06 1.8440831e-05 -1.6927726e-05 -393.08159 0 1021600 -393.08159 -393.08159 -2.1587093e-08 1.9388324e-08 -3.8811614e-08 -4.5337989e-08 -393.08159 0 1021674 -393.08159 -393.08159 -5.7006229e-09 -4.5351243e-09 -5.608525e-09 -6.9582194e-09 -393.08159 0 Loop time of 0.652587 on 1 procs for 834 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.080516098 -393.081591893 -393.081591893 Force two-norm initial, final = 0.371439 1.4155e-11 Force max component initial, final = 0.338351 8.3717e-12 Final line search alpha, max atom move = 1 8.3717e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55441 | 0.55441 | 0.55441 | 0.0 | 84.96 Neigh | 0.01462 | 0.01462 | 0.01462 | 0.0 | 2.24 Comm | 0.019438 | 0.019438 | 0.019438 | 0.0 | 2.98 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.11 Other | | 0.0632 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021674 -393.09942 -393.09942 -51.8353 -121.73924 81.816594 -115.58325 -393.09942 0 1021700 -393.09965 -393.09965 2.1635731 -1.5794411 -9.9871814 18.057342 -393.09965 0 1021800 -393.09966 -393.09966 5.9018955 1.9214203 6.029311 9.7549551 -393.09966 0 1021900 -393.09966 -393.09966 -0.076675535 -1.0912367 0.38189009 0.47931998 -393.09966 0 1022000 -393.09967 -393.09967 0.45133902 0.079956624 -0.29567815 1.5697386 -393.09967 0 1022100 -393.09967 -393.09967 -0.0029671999 -0.0094997418 0.021790045 -0.021191903 -393.09967 0 1022200 -393.09967 -393.09967 0.00065807012 0.0056429775 0.00040815923 -0.0040769264 -393.09967 0 1022290 -393.09967 -393.09967 0.00044645431 0.00073969775 0.00021434046 0.00038532472 -393.09967 0 Loop time of 0.469864 on 1 procs for 616 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.099419993 -393.099665601 -393.099665601 Force two-norm initial, final = 0.229929 1.03867e-06 Force max component initial, final = 0.146437 8.89823e-07 Final line search alpha, max atom move = 1 8.89823e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37769 | 0.37769 | 0.37769 | 0.0 | 80.38 Neigh | 0.024355 | 0.024355 | 0.024355 | 0.0 | 5.18 Comm | 0.016398 | 0.016398 | 0.016398 | 0.0 | 3.49 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.14 Other | | 0.05065 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13196 ave 13196 max 13196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13196 Ave neighs/atom = 113.759 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022290 -393.09776 -393.09776 -1.0265286 -151.65887 112.24263 36.336655 -393.09776 0 1022300 -393.09781 -393.09781 8.3419211 26.929208 -11.553065 9.6496208 -393.09781 0 1022400 -393.09782 -393.09782 0.27841688 0.55168256 0.94182387 -0.65825579 -393.09782 0 1022500 -393.09782 -393.09782 0.32334969 0.01599068 0.44081391 0.51324447 -393.09782 0 1022600 -393.09782 -393.09782 0.31825279 0.21576784 0.46073835 0.27825218 -393.09782 0 1022700 -393.09782 -393.09782 -0.08566193 -0.089597773 -0.1161831 -0.051204922 -393.09782 0 1022800 -393.09782 -393.09782 -0.065577376 -0.025379085 -0.089077917 -0.082275125 -393.09782 0 1022900 -393.09782 -393.09782 -0.006686337 -0.0014227115 -0.022744023 0.0041077234 -393.09782 0 1023000 -393.09782 -393.09782 0.0057974163 0.037814696 0.050472281 -0.070894728 -393.09782 0 1023100 -393.09782 -393.09782 1.5259213e-06 6.1144747e-06 -2.260433e-06 7.2372212e-07 -393.09782 0 1023200 -393.09782 -393.09782 -6.1578515e-09 7.4419424e-09 -1.9174529e-08 -6.7409682e-09 -393.09782 0 1023212 -393.09782 -393.09782 -2.4819308e-09 -3.7310222e-09 -1.0604226e-09 -2.6543476e-09 -393.09782 0 Loop time of 1.10056 on 1 procs for 922 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.097756571 -393.09781763 -393.09781763 Force two-norm initial, final = 0.231695 6.79745e-12 Force max component initial, final = 0.182414 4.48865e-12 Final line search alpha, max atom move = 1 4.48865e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96789 | 0.96789 | 0.96789 | 0.0 | 87.95 Neigh | 0.0025442 | 0.0025442 | 0.0025442 | 0.0 | 0.23 Comm | 0.033064 | 0.033064 | 0.033064 | 0.0 | 3.00 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.08 Other | | 0.09601 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023212 -393.07826 -393.07826 32.013237 -188.647 133.51896 151.16775 -393.07826 0 1023300 -393.07861 -393.07861 -0.17845662 -0.29341923 -0.33394829 0.091997654 -393.07861 0 1023400 -393.07861 -393.07861 0.088546135 0.09731599 0.12407044 0.044251972 -393.07861 0 1023500 -393.07861 -393.07861 0.010394617 0.009672833 0.009504008 0.012007009 -393.07861 0 1023600 -393.07861 -393.07861 -3.0741211e-05 -3.5569454e-05 0.00018987985 -0.00024653403 -393.07861 0 1023660 -393.07861 -393.07861 -8.0530364e-07 -8.5099571e-07 -8.2304312e-07 -7.4187208e-07 -393.07861 0 Loop time of 0.331041 on 1 procs for 448 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 = -393.078262575 -393.078610722 -393.078610722 Force two-norm initial, final = 0.336655 4.11162e-09 Force max component initial, final = 0.226903 1.02392e-09 Final line search alpha, max atom move = 1 1.02392e-09 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25849 | 0.25849 | 0.25849 | 0.0 | 78.08 Neigh | 0.022063 | 0.022063 | 0.022063 | 0.0 | 6.66 Comm | 0.010012 | 0.010012 | 0.010012 | 0.0 | 3.02 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.12 Other | | 0.03998 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023660 -393.0456 -393.0456 73.265936 -179.15017 151.47662 247.47136 -393.0456 0 1023700 -393.0464 -393.0464 1.0776188 -20.158586 20.223998 3.1674452 -393.0464 0 1023800 -393.04644 -393.04644 -0.083634583 -1.1060162 -0.61829569 1.4734081 -393.04644 0 1023900 -393.04644 -393.04644 -0.0012055817 0.023444495 0.010215936 -0.037277176 -393.04644 0 1023956 -393.04644 -393.04644 0.00070700884 0.0059406696 0.00468205 -0.0085016931 -393.04644 0 Loop time of 0.385134 on 1 procs for 296 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.045597021 -393.046441412 -393.046441412 Force two-norm initial, final = 0.420006 2.21697e-05 Force max component initial, final = 0.297669 1.0225e-05 Final line search alpha, max atom move = 1 1.0225e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28756 | 0.28756 | 0.28756 | 0.0 | 74.67 Neigh | 0.046354 | 0.046354 | 0.046354 | 0.0 | 12.04 Comm | 0.019911 | 0.019911 | 0.019911 | 0.0 | 5.17 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.07 Other | | 0.03097 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023956 -393.00582 -393.00582 101.9517 -160.72474 157.66391 308.91594 -393.00582 0 1024000 -393.00701 -393.00701 -2.0714703 -8.8288692 -1.3776621 3.9921202 -393.00701 0 1024100 -393.00706 -393.00706 0.46627012 0.099658616 0.051524153 1.2476276 -393.00706 0 1024200 -393.00706 -393.00706 -0.022632425 0.093321433 0.074790972 -0.23600968 -393.00706 0 1024300 -393.00706 -393.00706 0.044511473 0.13889885 -0.071762697 0.066398261 -393.00706 0 1024346 -393.00706 -393.00706 -0.0059451623 0.026247954 0.024312226 -0.068395667 -393.00706 0 Loop time of 0.291325 on 1 procs for 390 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 = -393.005822063 -393.007060823 -393.007060823 Force two-norm initial, final = 0.472958 9.39728e-05 Force max component initial, final = 0.371613 8.22678e-05 Final line search alpha, max atom move = 1 8.22678e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23776 | 0.23776 | 0.23776 | 0.0 | 81.61 Neigh | 0.017929 | 0.017929 | 0.017929 | 0.0 | 6.15 Comm | 0.009166 | 0.009166 | 0.009166 | 0.0 | 3.15 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.11 Other | | 0.02607 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024346 -392.96416 -392.96416 110.77572 -139.9538 144.34264 327.93832 -392.96416 0 1024400 -392.96547 -392.96547 0.52347917 -4.9720856 13.098636 -6.5561134 -392.96547 0 1024500 -392.96551 -392.96551 -0.69883293 -0.71298364 -0.41107064 -0.9724445 -392.96551 0 1024600 -392.96551 -392.96551 -0.20385663 -0.37765189 0.021004093 -0.25492209 -392.96551 0 1024700 -392.96551 -392.96551 -0.13430643 -0.15342768 -0.10993491 -0.1395567 -392.96551 0 1024800 -392.96551 -392.96551 0.090893765 0.10549666 0.0093136219 0.15787101 -392.96551 0 1024900 -392.96551 -392.96551 0.0022163035 0.0036245231 -0.0013646851 0.0043890724 -392.96551 0 1025000 -392.96551 -392.96551 8.4978e-05 -5.1830125e-05 0.00013626863 0.0001704955 -392.96551 0 1025067 -392.96551 -392.96551 -5.9626879e-07 1.9315717e-05 2.5918287e-05 -4.702281e-05 -392.96551 0 Loop time of 0.981123 on 1 procs for 721 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 = -392.964159828 -392.965508955 -392.965508955 Force two-norm initial, final = 0.476857 8.28053e-08 Force max component initial, final = 0.394551 5.65683e-08 Final line search alpha, max atom move = 1 5.65683e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84137 | 0.84137 | 0.84137 | 0.0 | 85.76 Neigh | 0.027227 | 0.027227 | 0.027227 | 0.0 | 2.78 Comm | 0.040123 | 0.040123 | 0.040123 | 0.0 | 4.09 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.07 Other | | 0.07159 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025067 -392.92559 -392.92559 111.81675 -90.01654 116.93712 308.52966 -392.92559 0 1025100 -392.9267 -392.9267 -8.0735173 -10.746766 2.6232842 -16.09707 -392.9267 0 1025200 -392.92677 -392.92677 7.3200602 6.976858 6.3486117 8.6347108 -392.92677 0 1025300 -392.92677 -392.92677 0.37582842 0.22244535 0.35234515 0.55269474 -392.92677 0 1025400 -392.92677 -392.92677 0.16135146 0.1423152 0.11599903 0.22574016 -392.92677 0 1025500 -392.92677 -392.92677 -0.10829962 -0.36329838 -0.05550263 0.093902142 -392.92677 0 1025600 -392.92677 -392.92677 -0.047059422 -0.05662668 -0.062372586 -0.022179 -392.92677 0 1025700 -392.92677 -392.92677 -0.038404284 -0.038316136 -0.0689885 -0.0079082159 -392.92677 0 1025800 -392.92677 -392.92677 -7.0470679e-05 1.2600391e-05 -0.00035007584 0.00012606341 -392.92677 0 1025900 -392.92677 -392.92677 -6.3916247e-05 -0.00013852063 4.2079574e-05 -9.5307684e-05 -392.92677 0 1025927 -392.92677 -392.92677 -6.3961455e-06 3.5503931e-06 5.8115081e-05 -8.085391e-05 -392.92677 0 Loop time of 0.58655 on 1 procs for 860 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.925590361 -392.926772355 -392.926772355 Force two-norm initial, final = 0.425487 1.20535e-07 Force max component initial, final = 0.371259 9.72857e-08 Final line search alpha, max atom move = 1 9.72857e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48257 | 0.48257 | 0.48257 | 0.0 | 82.27 Neigh | 0.021226 | 0.021226 | 0.021226 | 0.0 | 3.62 Comm | 0.019765 | 0.019765 | 0.019765 | 0.0 | 3.37 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.13 Other | | 0.06206 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025927 -392.89366 -392.89366 98.806399 -49.800033 91.038606 255.18062 -392.89366 0 1026000 -392.89448 -392.89448 -4.7532363 -15.17436 4.6991837 -3.7845329 -392.89448 0 1026100 -392.89449 -392.89449 0.77006768 0.72854571 1.6391403 -0.05748299 -392.89449 0 1026200 -392.89449 -392.89449 0.40847015 0.97253242 -0.29114372 0.54402175 -392.89449 0 1026300 -392.89449 -392.89449 0.4961147 0.72104137 0.25426693 0.5130358 -392.89449 0 1026400 -392.89449 -392.89449 0.12293445 0.038941277 0.20782955 0.12203252 -392.89449 0 1026500 -392.89449 -392.89449 0.0014778762 0.0039753806 0.00043163216 2.6616015e-05 -392.89449 0 1026595 -392.89449 -392.89449 -8.0651252e-05 -0.00016567716 -5.3958446e-05 -2.2318148e-05 -392.89449 0 Loop time of 0.630965 on 1 procs for 668 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 = -392.893662375 -392.894494893 -392.894494893 Force two-norm initial, final = 0.343897 2.59508e-07 Force max component initial, final = 0.307114 1.99441e-07 Final line search alpha, max atom move = 1 1.99441e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53848 | 0.53848 | 0.53848 | 0.0 | 85.34 Neigh | 0.015329 | 0.015329 | 0.015329 | 0.0 | 2.43 Comm | 0.02764 | 0.02764 | 0.02764 | 0.0 | 4.38 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.10 Other | | 0.04877 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026595 -392.8699 -392.8699 74.102131 -30.95794 64.383086 188.88125 -392.8699 0 1026600 -392.87021 -392.87021 -148.27487 -155.18523 -193.02212 -96.617253 -392.87021 0 1026700 -392.87037 -392.87037 -0.28542598 0.73478786 -1.1349656 -0.45610021 -392.87037 0 1026800 -392.87037 -392.87037 0.0086784706 0.051702112 0.12623377 -0.15190047 -392.87037 0 1026900 -392.87037 -392.87037 0.0030575948 0.0029210937 0.0076424186 -0.0013907278 -392.87037 0 1027000 -392.87037 -392.87037 -0.00018532382 -0.00327344 0.0029673949 -0.0002499264 -392.87037 0 1027100 -392.87037 -392.87037 -1.5473051e-07 9.9045107e-06 -5.6203462e-06 -4.7483561e-06 -392.87037 0 1027200 -392.87037 -392.87037 -1.1052891e-08 -1.0881021e-08 -1.9802864e-09 -2.0297365e-08 -392.87037 0 1027241 -392.87037 -392.87037 1.9530177e-09 2.5726067e-09 -1.499532e-09 4.7859785e-09 -392.87037 0 Loop time of 0.440789 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.869901588 -392.870368442 -392.870368442 Force two-norm initial, final = 0.252433 1.12242e-11 Force max component initial, final = 0.227355 5.76069e-12 Final line search alpha, max atom move = 1 5.76069e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36634 | 0.36634 | 0.36634 | 0.0 | 83.11 Neigh | 0.010699 | 0.010699 | 0.010699 | 0.0 | 2.43 Comm | 0.014847 | 0.014847 | 0.014847 | 0.0 | 3.37 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.14 Other | | 0.04814 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13158 ave 13158 max 13158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13158 Ave neighs/atom = 113.431 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027241 -392.85491 -392.85491 46.304376 -18.355706 38.748629 118.5202 -392.85491 0 1027300 -392.85509 -392.85509 7.865499 6.1990655 4.0787663 13.318665 -392.85509 0 1027400 -392.8551 -392.8551 -0.20970508 -1.438289 0.14115879 0.66801497 -392.8551 0 1027500 -392.8551 -392.8551 -0.010253845 0.59732358 -0.19911587 -0.42896926 -392.8551 0 1027600 -392.8551 -392.8551 -0.25595109 -0.24318832 -0.27396039 -0.25070456 -392.8551 0 1027700 -392.8551 -392.8551 0.0067747794 0.0045796292 0.0032209796 0.012523729 -392.8551 0 1027800 -392.8551 -392.8551 0.029409368 0.024108932 0.031131677 0.032987495 -392.8551 0 1027900 -392.8551 -392.8551 0.0004580517 -0.00026697512 -0.0016113938 0.0032525241 -392.8551 0 1028000 -392.8551 -392.8551 5.2215946e-05 5.2422045e-05 5.2951207e-05 5.1274585e-05 -392.8551 0 1028100 -392.8551 -392.8551 5.0965634e-09 -4.0502196e-08 5.5159693e-08 6.3219278e-10 -392.8551 0 1028116 -392.8551 -392.8551 -4.3890314e-09 -3.8073245e-09 -6.9914482e-09 -2.3683216e-09 -392.8551 0 Loop time of 0.654878 on 1 procs for 875 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 = -392.854913558 -392.855097371 -392.855097371 Force two-norm initial, final = 0.157443 1.54087e-11 Force max component initial, final = 0.142678 8.41704e-12 Final line search alpha, max atom move = 1 8.41704e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55883 | 0.55883 | 0.55883 | 0.0 | 85.33 Neigh | 0.011384 | 0.011384 | 0.011384 | 0.0 | 1.74 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 2.96 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.13 Other | | 0.06423 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028116 -392.84866 -392.84866 15.583853 -11.234017 12.775297 45.21028 -392.84866 0 1028200 -392.84869 -392.84869 -0.096380723 -0.21296633 0.26760997 -0.34378581 -392.84869 0 1028300 -392.84869 -392.84869 0.042618074 -0.15037992 0.33933904 -0.061104891 -392.84869 0 1028400 -392.84869 -392.84869 0.014690141 -0.016486289 0.022136526 0.038420187 -392.84869 0 1028500 -392.84869 -392.84869 0.01341933 0.10301195 0.042708977 -0.10546294 -392.84869 0 1028600 -392.84869 -392.84869 -0.00046004237 -0.00028872712 -0.0018639653 0.00077256531 -392.84869 0 1028700 -392.84869 -392.84869 -5.8521838e-05 -4.9578099e-05 -6.2560145e-05 -6.3427268e-05 -392.84869 0 1028800 -392.84869 -392.84869 5.1100518e-08 1.8373621e-07 -3.1074999e-08 6.4034707e-10 -392.84869 0 1028856 -392.84869 -392.84869 4.6530629e-09 -1.0839793e-09 -1.7479737e-09 1.6791142e-08 -392.84869 0 Loop time of 0.754955 on 1 procs for 740 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 = -392.848664062 -392.848690752 -392.848690752 Force two-norm initial, final = 0.060148 6.44046e-11 Force max component initial, final = 0.0544295 2.02149e-11 Final line search alpha, max atom move = 1 2.02149e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64856 | 0.64856 | 0.64856 | 0.0 | 85.91 Neigh | 0.0025992 | 0.0025992 | 0.0025992 | 0.0 | 0.34 Comm | 0.044479 | 0.044479 | 0.044479 | 0.0 | 5.89 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.05845 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028856 -392.85104 -392.85104 -8.5647431 11.458084 -12.506971 -24.645343 -392.85104 0 1028900 -392.85106 -392.85106 -1.1623478 -1.7813733 -3.4972253 1.7915551 -392.85106 0 1029000 -392.85106 -392.85106 1.2485436 1.4255545 0.88238494 1.4376912 -392.85106 0 1029100 -392.85106 -392.85106 -0.3866485 -0.14514671 -0.26039776 -0.75440101 -392.85106 0 1029200 -392.85106 -392.85106 0.39313115 0.26172696 0.34078543 0.57688106 -392.85106 0 1029300 -392.85106 -392.85106 -0.023537469 -0.039827627 0.031628116 -0.062412897 -392.85106 0 1029400 -392.85106 -392.85106 -0.00080967588 -0.00026503355 -0.0023454592 0.0001814651 -392.85106 0 1029500 -392.85106 -392.85106 -0.0066775565 -0.0043338594 -0.0098215251 -0.0058772851 -392.85106 0 1029600 -392.85106 -392.85106 -3.7595634e-06 -1.244726e-05 -1.8126839e-05 1.9295409e-05 -392.85106 0 1029700 -392.85106 -392.85106 -7.970912e-09 -1.5026632e-08 -5.2493531e-08 4.3607427e-08 -392.85106 0 1029740 -392.85106 -392.85106 -6.3740091e-09 -7.2032093e-09 -6.4278887e-09 -5.4909292e-09 -392.85106 0 Loop time of 0.594314 on 1 procs for 884 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.851041772 -392.851061687 -392.851061687 Force two-norm initial, final = 0.0389577 1.35361e-11 Force max component initial, final = 0.0296718 8.67204e-12 Final line search alpha, max atom move = 1 8.67204e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50344 | 0.50344 | 0.50344 | 0.0 | 84.71 Neigh | 0.0042582 | 0.0042582 | 0.0042582 | 0.0 | 0.72 Comm | 0.019583 | 0.019583 | 0.019583 | 0.0 | 3.29 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.14 Other | | 0.06598 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029740 -392.8623 -392.8623 -39.059471 17.9036 -37.81848 -97.263532 -392.8623 0 1029800 -392.86246 -392.86246 0.086464094 0.15943014 -0.67574051 0.77570266 -392.86246 0 1029900 -392.86247 -392.86247 0.43389187 0.76561461 0.25274016 0.28332085 -392.86247 0 1030000 -392.86247 -392.86247 0.071545515 0.096823881 0.038609354 0.079203311 -392.86247 0 1030100 -392.86247 -392.86247 -0.30201484 -0.14325726 -0.1020039 -0.66078336 -392.86247 0 1030200 -392.86247 -392.86247 -0.0030780358 0.0015791555 -0.0065558036 -0.0042574593 -392.86247 0 1030298 -392.86247 -392.86247 -0.0022254231 -0.002699405 -0.0020039947 -0.0019728697 -392.86247 0 Loop time of 0.671917 on 1 procs for 558 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.862301391 -392.862467853 -392.862467853 Force two-norm initial, final = 0.13378 4.69837e-06 Force max component initial, final = 0.117099 3.24958e-06 Final line search alpha, max atom move = 1 3.24958e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52611 | 0.52611 | 0.52611 | 0.0 | 78.30 Neigh | 0.01415 | 0.01415 | 0.01415 | 0.0 | 2.11 Comm | 0.027798 | 0.027798 | 0.027798 | 0.0 | 4.14 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.07 Other | | 0.1033 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030298 -392.88256 -392.88256 -65.235351 30.60214 -62.161442 -164.14675 -392.88256 0 1030300 -392.88259 -392.88259 -17.758545 -35.168832 -27.414324 9.3075222 -392.88259 0 1030400 -392.883 -392.883 -1.3569615 -1.1980738 -1.2664877 -1.606323 -392.883 0 1030500 -392.883 -392.883 -1.5184624 -2.2028432 -1.5440203 -0.80852369 -392.883 0 1030600 -392.88301 -392.88301 -1.5904334 -0.62263781 -2.3346237 -1.8140387 -392.88301 0 1030700 -392.88301 -392.88301 -0.23739262 0.038351418 -0.20992661 -0.54060268 -392.88301 0 1030800 -392.88301 -392.88301 -0.25291756 -0.058605524 -0.12608519 -0.57406196 -392.88301 0 1030900 -392.88301 -392.88301 0.12280461 0.086030594 -0.028093934 0.31047717 -392.88301 0 1031000 -392.88301 -392.88301 -0.061798592 -0.072664433 -0.09672399 -0.016007354 -392.88301 0 1031100 -392.88301 -392.88301 0.00081939136 -0.010767958 -0.0051489078 0.018375039 -392.88301 0 1031200 -392.88301 -392.88301 -1.9892793e-05 -0.00017438316 0.00013319602 -1.8491236e-05 -392.88301 0 Loop time of 0.589568 on 1 procs for 902 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.882564257 -392.883006031 -392.883006031 Force two-norm initial, final = 0.224078 2.80005e-07 Force max component initial, final = 0.197608 2.09896e-07 Final line search alpha, max atom move = 1 2.09896e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4901 | 0.4901 | 0.4901 | 0.0 | 83.13 Neigh | 0.014285 | 0.014285 | 0.014285 | 0.0 | 2.42 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 3.36 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.14 Other | | 0.06441 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031200 -392.91124 -392.91124 -86.38982 48.856103 -86.944854 -221.08071 -392.91124 0 1031300 -392.91201 -392.91201 2.1297994 4.721734 5.0849634 -3.4172992 -392.91201 0 1031400 -392.91202 -392.91202 0.34541201 0.21244395 0.47736478 0.3464273 -392.91202 0 1031500 -392.91202 -392.91202 0.068216179 0.087227497 0.023966236 0.093454805 -392.91202 0 1031600 -392.91202 -392.91202 -0.027593949 -0.022014829 0.015607348 -0.076374366 -392.91202 0 1031633 -392.91202 -392.91202 8.680076e-05 0.00063894313 -0.00049116299 0.00011262214 -392.91202 0 Loop time of 0.311249 on 1 procs for 433 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.911240484 -392.912024361 -392.912024361 Force two-norm initial, final = 0.304194 1.29934e-06 Force max component initial, final = 0.266117 7.68919e-07 Final line search alpha, max atom move = 1 7.68919e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24368 | 0.24368 | 0.24368 | 0.0 | 78.29 Neigh | 0.022812 | 0.022812 | 0.022812 | 0.0 | 7.33 Comm | 0.011436 | 0.011436 | 0.011436 | 0.0 | 3.67 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.14 Other | | 0.0328 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031633 -392.94663 -392.94663 -94.945378 86.49674 -112.37394 -258.95894 -392.94663 0 1031700 -392.94768 -392.94768 3.4354988 1.6350341 2.5226119 6.1488506 -392.94768 0 1031800 -392.9477 -392.9477 0.026597828 0.10898692 -0.008459884 -0.020733547 -392.9477 0 1031900 -392.9477 -392.9477 -0.055832778 -0.039954467 0.038281886 -0.16582575 -392.9477 0 1032000 -392.9477 -392.9477 0.0096315329 0.10691698 -0.15948687 0.081464486 -392.9477 0 1032100 -392.9477 -392.9477 0.044278918 0.049969078 0.056591296 0.026276379 -392.9477 0 1032200 -392.9477 -392.9477 -0.00026202489 -0.00068024379 0.00035905201 -0.0004648829 -392.9477 0 1032300 -392.9477 -392.9477 -7.8333012e-06 -2.378807e-05 -2.0063757e-05 2.0351924e-05 -392.9477 0 1032400 -392.9477 -392.9477 1.637555e-08 5.6698753e-08 2.5432504e-08 -3.3004608e-08 -392.9477 0 1032473 -392.9477 -392.9477 1.3365984e-08 -2.7624617e-09 3.6525336e-08 6.3350774e-09 -392.9477 0 Loop time of 0.837015 on 1 procs for 840 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 = -392.946633239 -392.94770046 -392.94770046 Force two-norm initial, final = 0.368935 4.52231e-11 Force max component initial, final = 0.311665 4.3956e-11 Final line search alpha, max atom move = 1 4.3956e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71108 | 0.71108 | 0.71108 | 0.0 | 84.95 Neigh | 0.016447 | 0.016447 | 0.016447 | 0.0 | 1.96 Comm | 0.027918 | 0.027918 | 0.027918 | 0.0 | 3.34 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.10 Other | | 0.08055 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032473 -392.98498 -392.98498 -94.25972 132.89167 -138.71413 -276.9567 -392.98498 0 1032500 -392.98608 -392.98608 -12.81572 -12.961592 -18.058354 -7.4272156 -392.98608 0 1032600 -392.98619 -392.98619 0.49210551 0.35884336 2.2851862 -1.1677131 -392.98619 0 1032700 -392.98619 -392.98619 0.13702698 0.20960511 0.83651476 -0.63503894 -392.98619 0 1032800 -392.98619 -392.98619 0.76623754 0.17675142 -0.28893571 2.4108969 -392.98619 0 1032900 -392.98619 -392.98619 0.067653055 0.057349746 0.26666481 -0.12105539 -392.98619 0 1033000 -392.98619 -392.98619 0.30210932 0.37121571 0.22637397 0.30873827 -392.98619 0 1033100 -392.98619 -392.98619 0.074241573 0.068091622 -0.012323186 0.16695628 -392.98619 0 1033200 -392.98619 -392.98619 -0.054296434 -0.048588403 -0.050174697 -0.064126201 -392.98619 0 1033209 -392.98619 -392.98619 -0.00718105 -0.0057958316 -0.005986895 -0.0097604235 -392.98619 0 Loop time of 1.02107 on 1 procs for 736 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 = -392.984979357 -392.986194483 -392.986194483 Force two-norm initial, final = 0.418897 1.66995e-05 Force max component initial, final = 0.333272 1.17463e-05 Final line search alpha, max atom move = 1 1.17463e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8161 | 0.8161 | 0.8161 | 0.0 | 79.93 Neigh | 0.044245 | 0.044245 | 0.044245 | 0.0 | 4.33 Comm | 0.026446 | 0.026446 | 0.026446 | 0.0 | 2.59 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.07 Other | | 0.1334 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033209 -393.02162 -393.02162 -92.082363 151.06643 -149.50313 -277.81039 -393.02162 0 1033300 -393.0228 -393.0228 -1.9956873 0.74836801 4.3100839 -11.045514 -393.0228 0 1033400 -393.02281 -393.02281 0.4133333 0.93995625 0.92131773 -0.62127408 -393.02281 0 1033500 -393.02281 -393.02281 -0.39794899 -0.29326863 -0.39214839 -0.50842993 -393.02281 0 1033600 -393.02281 -393.02281 -0.12459271 0.12474293 -0.29623042 -0.20229064 -393.02281 0 1033700 -393.02281 -393.02281 0.00012551261 -0.00025345776 -9.179817e-05 0.00072179376 -393.02281 0 1033800 -393.02281 -393.02281 1.2263529e-06 7.5825289e-05 -6.8294041e-05 -3.8521897e-06 -393.02281 0 1033900 -393.02281 -393.02281 -2.6485973e-08 -4.551487e-08 -7.5209275e-09 -2.6422121e-08 -393.02281 0 1033970 -393.02281 -393.02281 1.3328331e-07 2.2188689e-07 5.4428123e-08 1.2353493e-07 -393.02281 0 Loop time of 0.690889 on 1 procs for 761 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 = -393.021618416 -393.022806361 -393.022806361 Force two-norm initial, final = 0.432901 3.15074e-10 Force max component initial, final = 0.334247 2.66847e-10 Final line search alpha, max atom move = 1 2.66847e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58108 | 0.58108 | 0.58108 | 0.0 | 84.11 Neigh | 0.018401 | 0.018401 | 0.018401 | 0.0 | 2.66 Comm | 0.016141 | 0.016141 | 0.016141 | 0.0 | 2.34 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.09 Other | | 0.07449 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033970 -393.05207 -393.05207 -71.330623 168.7303 -143.72019 -239.00197 -393.05207 0 1034000 -393.05285 -393.05285 0.62480123 -5.9301651 6.9378904 0.86667838 -393.05285 0 1034100 -393.05293 -393.05293 0.011565655 -0.29657207 1.1207308 -0.7894618 -393.05293 0 1034200 -393.05293 -393.05293 -0.28796817 -0.20201794 -0.13799159 -0.52389497 -393.05293 0 1034300 -393.05293 -393.05293 -0.66992375 -1.0466651 -0.32133912 -0.64176705 -393.05293 0 1034400 -393.05293 -393.05293 -0.22645314 -0.13495141 -0.34948287 -0.19492512 -393.05293 0 1034500 -393.05293 -393.05293 -0.054694176 -0.046115983 -0.098440203 -0.019526342 -393.05293 0 1034600 -393.05293 -393.05293 0.034406042 0.014715544 0.089465094 -0.00096251273 -393.05293 0 1034695 -393.05293 -393.05293 0.0014120999 0.001356393 0.001328685 0.0015512216 -393.05293 0 Loop time of 0.480605 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.05207082 -393.052929774 -393.052929774 Force two-norm initial, final = 0.401014 4.49396e-06 Force max component initial, final = 0.28751 1.86629e-06 Final line search alpha, max atom move = 1 1.86629e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39226 | 0.39226 | 0.39226 | 0.0 | 81.62 Neigh | 0.019213 | 0.019213 | 0.019213 | 0.0 | 4.00 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 3.46 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.14 Other | | 0.0517 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034695 -393.07067 -393.07067 -31.970285 181.34335 -128.68129 -148.57292 -393.07067 0 1034700 -393.07089 -393.07089 -67.086397 -1.3085752 -175.2574 -24.693211 -393.07089 0 1034800 -393.07102 -393.07102 -0.81468365 0.33740105 0.6700885 -3.4515405 -393.07102 0 1034900 -393.07102 -393.07102 0.20925981 -0.17948135 0.66675319 0.14050759 -393.07102 0 1035000 -393.07102 -393.07102 0.0020831631 -0.0023669665 0.020203464 -0.011587008 -393.07102 0 1035100 -393.07102 -393.07102 4.4003199e-07 -1.0645083e-05 9.8348211e-06 2.1303576e-06 -393.07102 0 1035170 -393.07102 -393.07102 8.9588004e-10 -1.2318311e-07 -1.061327e-07 2.3200345e-07 -393.07102 0 Loop time of 0.31031 on 1 procs for 475 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 = -393.070666726 -393.071021227 -393.071021227 Force two-norm initial, final = 0.325657 3.49145e-10 Force max component initial, final = 0.218123 2.79088e-10 Final line search alpha, max atom move = 1 2.79088e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24984 | 0.24984 | 0.24984 | 0.0 | 80.51 Neigh | 0.008848 | 0.008848 | 0.008848 | 0.0 | 2.85 Comm | 0.0095794 | 0.0095794 | 0.0095794 | 0.0 | 3.09 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.13 Other | | 0.04156 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035170 -393.0728 -393.0728 2.3025063 149.58745 -111.86385 -30.816073 -393.0728 0 1035200 -393.07286 -393.07286 14.645226 20.979462 8.5235783 14.432637 -393.07286 0 1035300 -393.07286 -393.07286 -0.52646911 -0.75072599 -0.65742608 -0.17125526 -393.07286 0 1035400 -393.07286 -393.07286 -0.41375769 -0.47594675 -0.41866777 -0.34665855 -393.07286 0 1035500 -393.07286 -393.07286 -0.3102178 -0.41053089 -0.16634797 -0.35377452 -393.07286 0 1035600 -393.07286 -393.07286 0.0015473305 0.097362253 -0.27709267 0.18437241 -393.07286 0 1035643 -393.07286 -393.07286 -0.098158633 -0.093744378 -0.14158757 -0.059143953 -393.07286 0 Loop time of 0.545459 on 1 procs for 473 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 = -393.072800534 -393.072859067 -393.072859067 Force two-norm initial, final = 0.228192 0.000219688 Force max component initial, final = 0.179916 0.000170326 Final line search alpha, max atom move = 1 0.000170326 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40305 | 0.40305 | 0.40305 | 0.0 | 73.89 Neigh | 0.01052 | 0.01052 | 0.01052 | 0.0 | 1.93 Comm | 0.0097978 | 0.0097978 | 0.0097978 | 0.0 | 1.80 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.04 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.08 Other | | 0.1214 | | | 22.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035643 -393.05567 -393.05567 51.409863 122.5742 -86.395536 118.05093 -393.05567 0 1035700 -393.05596 -393.05596 -1.3023399 -2.9050918 0.53350086 -1.5354287 -393.05596 0 1035800 -393.05596 -393.05596 0.46119655 0.1298536 0.91149479 0.34224127 -393.05596 0 1035900 -393.05596 -393.05596 -0.78709182 0.69575916 -1.4801826 -1.576852 -393.05596 0 1036000 -393.05596 -393.05596 0.40477939 -0.28872376 0.64737527 0.85568666 -393.05596 0 1036100 -393.05596 -393.05596 0.04434419 0.04780755 0.10384183 -0.018616809 -393.05596 0 1036200 -393.05596 -393.05596 -0.0037344705 0.021435445 0.017521714 -0.05016057 -393.05596 0 1036300 -393.05596 -393.05596 -0.025201009 -0.072211963 -0.0098095461 0.0064184824 -393.05596 0 1036400 -393.05596 -393.05596 6.8429656e-06 0.0010212145 -0.00047209769 -0.00052858788 -393.05596 0 1036446 -393.05596 -393.05596 -1.5799009e-07 -2.2194876e-06 1.8422827e-06 -9.6765301e-08 -393.05596 0 Loop time of 1.01328 on 1 procs for 803 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 = -393.055672928 -393.055961665 -393.055961665 Force two-norm initial, final = 0.235721 3.96829e-09 Force max component initial, final = 0.147426 2.66936e-09 Final line search alpha, max atom move = 1 2.66936e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8513 | 0.8513 | 0.8513 | 0.0 | 84.01 Neigh | 0.0078237 | 0.0078237 | 0.0078237 | 0.0 | 0.77 Comm | 0.029353 | 0.029353 | 0.029353 | 0.0 | 2.90 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.08 Other | | 0.1238 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036446 -393.01882 -393.01882 99.373577 78.518159 -61.261948 280.86452 -393.01882 0 1036500 -393.01999 -393.01999 -16.039954 4.9263063 -38.385818 -14.660349 -393.01999 0 1036600 -393.02002 -393.02002 -0.2943365 -0.22549008 -0.90749745 0.24997801 -393.02002 0 1036700 -393.02002 -393.02002 0.42164562 -0.28390561 0.52463316 1.0242093 -393.02002 0 1036800 -393.02002 -393.02002 0.027141015 0.028598198 0.03394675 0.018878098 -393.02002 0 1036900 -393.02002 -393.02002 -0.14492378 0.084606839 -0.24045245 -0.27892573 -393.02002 0 1037000 -393.02002 -393.02002 -0.0073061672 -0.018088614 0.0063365297 -0.010166417 -393.02002 0 1037100 -393.02002 -393.02002 -0.043037973 -0.039184151 -0.049906291 -0.040023478 -393.02002 0 1037200 -393.02002 -393.02002 -8.7380973e-05 0.0019506809 -0.0019246644 -0.00028815938 -393.02002 0 1037300 -393.02002 -393.02002 -6.7977493e-07 -1.7863186e-06 5.7370044e-07 -8.2670658e-07 -393.02002 0 1037400 -393.02002 -393.02002 -2.9834675e-08 1.103952e-07 -5.1132204e-08 -1.4876702e-07 -393.02002 0 1037421 -393.02002 -393.02002 2.3672654e-09 -3.856061e-09 8.2529129e-09 2.7049445e-09 -393.02002 0 Loop time of 0.744061 on 1 procs for 975 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 = -393.01881641 -393.020020648 -393.020020648 Force two-norm initial, final = 0.375041 1.87357e-11 Force max component initial, final = 0.337836 9.92948e-12 Final line search alpha, max atom move = 1 9.92948e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6307 | 0.6307 | 0.6307 | 0.0 | 84.76 Neigh | 0.016084 | 0.016084 | 0.016084 | 0.0 | 2.16 Comm | 0.02238 | 0.02238 | 0.02238 | 0.0 | 3.01 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.12 Other | | 0.0738 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037421 -392.96456 -392.96456 135.97545 16.151491 -42.743286 434.51814 -392.96456 0 1037500 -392.96711 -392.96711 -19.952909 -29.723793 -11.570804 -18.56413 -392.96711 0 1037600 -392.96713 -392.96713 0.01782914 0.10655523 0.29965788 -0.35272569 -392.96713 0 1037700 -392.96713 -392.96713 -0.1853771 -0.26732104 -0.18481191 -0.10399834 -392.96713 0 1037800 -392.96713 -392.96713 0.0020652045 0.0021732446 0.0020518838 0.0019704853 -392.96713 0 1037900 -392.96713 -392.96713 -2.7253235e-09 -2.8856614e-08 -8.9806595e-09 2.9661303e-08 -392.96713 0 1037937 -392.96713 -392.96713 1.7071089e-08 7.1062696e-08 -8.9719136e-09 -1.0877515e-08 -392.96713 0 Loop time of 0.399523 on 1 procs for 516 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.964562795 -392.967130137 -392.967130137 Force two-norm initial, final = 0.549515 8.99086e-11 Force max component initial, final = 0.522737 8.55193e-11 Final line search alpha, max atom move = 1 8.55193e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3164 | 0.3164 | 0.3164 | 0.0 | 79.19 Neigh | 0.02815 | 0.02815 | 0.02815 | 0.0 | 7.05 Comm | 0.013857 | 0.013857 | 0.013857 | 0.0 | 3.47 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.13 Other | | 0.0405 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037937 -392.89805 -392.89805 178.36689 -15.964822 -15.432652 566.49813 -392.89805 0 1038000 -392.902 -392.902 0.9259005 -0.50675449 8.9312258 -5.6467698 -392.902 0 1038100 -392.9021 -392.9021 -0.13096542 0.013904065 -0.35569603 -0.051104281 -392.9021 0 1038200 -392.9021 -392.9021 0.17143615 0.37635597 -0.10255353 0.240506 -392.9021 0 1038300 -392.9021 -392.9021 -0.65743829 -1.5604194 0.33268698 -0.74458245 -392.9021 0 1038400 -392.9021 -392.9021 -0.00050276224 0.0067517121 -0.0017961098 -0.0064638891 -392.9021 0 1038478 -392.9021 -392.9021 2.0876835e-05 0.00011672381 8.6476986e-05 -0.00014057029 -392.9021 0 Loop time of 0.633787 on 1 procs for 541 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 = -392.89804616 -392.902099725 -392.902099725 Force two-norm initial, final = 0.711113 2.98868e-07 Force max component initial, final = 0.681656 1.69111e-07 Final line search alpha, max atom move = 1 1.69111e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44442 | 0.44442 | 0.44442 | 0.0 | 70.12 Neigh | 0.086393 | 0.086393 | 0.086393 | 0.0 | 13.63 Comm | 0.037462 | 0.037462 | 0.037462 | 0.0 | 5.91 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.08 Other | | 0.06492 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038478 -392.82635 -392.82635 215.66463 -21.603907 15.230437 653.36735 -392.82635 0 1038500 -392.83098 -392.83098 32.430473 21.023645 54.157893 22.109881 -392.83098 0 1038600 -392.83149 -392.83149 0.079073964 0.24365348 0.59018156 -0.59661314 -392.83149 0 1038700 -392.8315 -392.8315 -0.17801658 0.24240883 -0.46740843 -0.30905015 -392.8315 0 1038800 -392.8315 -392.8315 -0.23311491 -0.034550599 -0.44605212 -0.21874202 -392.8315 0 1038900 -392.8315 -392.8315 0.102611 -0.15113943 0.31147051 0.14750193 -392.8315 0 1038984 -392.8315 -392.8315 0.00016589722 0.00020483619 0.00025146707 4.1388403e-05 -392.8315 0 Loop time of 0.332106 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.826352366 -392.831495596 -392.831495596 Force two-norm initial, final = 0.818737 2.00689e-06 Force max component initial, final = 0.786408 4.07702e-07 Final line search alpha, max atom move = 1 4.07702e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26722 | 0.26722 | 0.26722 | 0.0 | 80.46 Neigh | 0.018167 | 0.018167 | 0.018167 | 0.0 | 5.47 Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 3.52 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.13 Other | | 0.0345 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038984 -392.75589 -392.75589 230.95436 -24.5036 34.319968 683.0467 -392.75589 0 1039000 -392.76058 -392.76058 20.380118 -13.855942 -50.201667 125.19796 -392.76058 0 1039100 -392.76131 -392.76131 -3.3812027 1.353364 -16.451669 4.9546965 -392.76131 0 1039200 -392.76134 -392.76134 -1.295799 -0.99989808 -1.1257206 -1.7617783 -392.76134 0 1039300 -392.76134 -392.76134 -0.49665601 -0.15857 -1.2393224 -0.092075605 -392.76134 0 1039400 -392.76134 -392.76134 -0.020783533 -0.044655376 -0.011218893 -0.0064763292 -392.76134 0 1039500 -392.76134 -392.76134 -0.0034568442 0.019492841 0.0058208571 -0.03568423 -392.76134 0 1039504 -392.76134 -392.76134 -0.044796264 -0.040541733 -0.024441166 -0.069405893 -392.76134 0 Loop time of 0.348539 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.755888531 -392.761338339 -392.761338339 Force two-norm initial, final = 0.855839 0.000101286 Force max component initial, final = 0.822422 8.35552e-05 Final line search alpha, max atom move = 1 8.35552e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27383 | 0.27383 | 0.27383 | 0.0 | 78.56 Neigh | 0.026446 | 0.026446 | 0.026446 | 0.0 | 7.59 Comm | 0.012546 | 0.012546 | 0.012546 | 0.0 | 3.60 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.12 Other | | 0.03517 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13182 ave 13182 max 13182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13182 Ave neighs/atom = 113.638 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039504 -392.69064 -392.69064 221.66783 -34.734063 38.622273 661.11529 -392.69064 0 1039600 -392.6956 -392.6956 -3.6334409 10.624574 -16.313545 -5.2113522 -392.6956 0 1039700 -392.69564 -392.69564 -0.010021255 -0.31722638 0.31607595 -0.028913329 -392.69564 0 1039800 -392.69564 -392.69564 -0.18558114 -0.098496084 -0.32895885 -0.12928847 -392.69564 0 1039900 -392.69564 -392.69564 0.19927955 0.17522232 0.11053191 0.31208441 -392.69564 0 1040000 -392.69564 -392.69564 0.094115069 0.025408941 0.07128184 0.18565443 -392.69564 0 1040100 -392.69564 -392.69564 0.029251216 -0.01956273 0.047105344 0.060211033 -392.69564 0 1040200 -392.69564 -392.69564 0.011785253 0.015556158 0.017446538 0.0023530618 -392.69564 0 1040300 -392.69564 -392.69564 2.8154971e-05 1.7848227e-05 3.9671816e-05 2.694487e-05 -392.69564 0 1040400 -392.69564 -392.69564 3.7217715e-08 -1.5359045e-08 7.6518449e-08 5.049374e-08 -392.69564 0 1040487 -392.69564 -392.69564 -9.1010144e-09 -9.865744e-09 -8.2004426e-09 -9.2368567e-09 -392.69564 0 Loop time of 0.914512 on 1 procs for 983 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 = -392.690635836 -392.695638481 -392.695638481 Force two-norm initial, final = 0.828707 2.08161e-11 Force max component initial, final = 0.796324 1.189e-11 Final line search alpha, max atom move = 1 1.189e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73989 | 0.73989 | 0.73989 | 0.0 | 80.91 Neigh | 0.057842 | 0.057842 | 0.057842 | 0.0 | 6.32 Comm | 0.046055 | 0.046055 | 0.046055 | 0.0 | 5.04 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.10 Other | | 0.06963 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040487 -392.71564 -392.71564 -61.447426 -22.062446 21.407347 -183.68718 -392.71564 0 1040500 -392.71599 -392.71599 -12.062478 -14.64532 -17.046175 -4.495939 -392.71599 0 1040600 -392.71606 -392.71606 1.0176666 0.86157743 -0.028566936 2.2199894 -392.71606 0 1040700 -392.71606 -392.71606 0.57150068 0.32248417 1.1726839 0.21933397 -392.71606 0 1040800 -392.71606 -392.71606 0.21585159 0.22291128 -0.096122439 0.52076593 -392.71606 0 1040900 -392.71606 -392.71606 -0.4755204 -0.53552343 -0.39616121 -0.49487657 -392.71606 0 1041000 -392.71606 -392.71606 -0.02864783 0.0049669254 -0.061656639 -0.029253776 -392.71606 0 1041041 -392.71606 -392.71606 0.0072207931 0.030908997 -0.0062106753 -0.0030359427 -392.71606 0 Loop time of 0.334999 on 1 procs for 554 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 = -392.715638157 -392.716062028 -392.716062028 Force two-norm initial, final = 0.232373 4.39442e-05 Force max component initial, final = 0.221338 3.72403e-05 Final line search alpha, max atom move = 1 3.72403e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28062 | 0.28062 | 0.28062 | 0.0 | 83.77 Neigh | 0.008914 | 0.008914 | 0.008914 | 0.0 | 2.66 Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 3.27 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.13 Other | | 0.03398 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041041 -392.65329 -392.65329 197.8849 -53.029839 43.107584 603.57695 -392.65329 0 1041100 -392.65726 -392.65726 -16.637768 -4.309351 -22.760426 -22.843526 -392.65726 0 1041200 -392.65733 -392.65733 -1.0047442 -2.013204 -1.7710088 0.76998015 -392.65733 0 1041300 -392.65733 -392.65733 0.0032869049 -0.03190412 0.078715169 -0.036950334 -392.65733 0 1041367 -392.65733 -392.65733 0.0035793363 0.0043908888 0.0074429441 -0.0010958238 -392.65733 0 Loop time of 0.234293 on 1 procs for 326 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 = -392.653285559 -392.657329936 -392.657329936 Force two-norm initial, final = 0.757995 2.19556e-05 Force max component initial, final = 0.727211 8.97015e-06 Final line search alpha, max atom move = 1 8.97015e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17243 | 0.17243 | 0.17243 | 0.0 | 73.60 Neigh | 0.031097 | 0.031097 | 0.031097 | 0.0 | 13.27 Comm | 0.0088272 | 0.0088272 | 0.0088272 | 0.0 | 3.77 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.12 Other | | 0.02159 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041367 -392.60198 -392.60198 146.01718 -99.195444 32.385815 504.86117 -392.60198 0 1041400 -392.60467 -392.60467 -19.454437 -41.236571 -42.362825 25.236084 -392.60467 0 1041500 -392.60481 -392.60481 0.36035111 4.8997457 -2.1525301 -1.6661622 -392.60481 0 1041600 -392.60481 -392.60481 0.68996715 0.9990092 0.22387956 0.84701269 -392.60481 0 1041700 -392.60481 -392.60481 0.19168209 0.21113116 0.24137346 0.12254165 -392.60481 0 1041800 -392.60481 -392.60481 -0.26522356 -0.41959234 -0.15398007 -0.22209828 -392.60481 0 1041900 -392.60481 -392.60481 0.00017854076 0.0003539048 -0.00028038554 0.00046210303 -392.60481 0 1042000 -392.60481 -392.60481 7.5088681e-06 -0.00023078281 0.00015997172 9.3337695e-05 -392.60481 0 1042100 -392.60481 -392.60481 -1.0278568e-05 -1.1087238e-05 -1.0784503e-05 -8.9639631e-06 -392.60481 0 1042199 -392.60481 -392.60481 -6.3805804e-09 1.0518205e-08 -3.2667812e-08 3.0078662e-09 -392.60481 0 Loop time of 0.536655 on 1 procs for 832 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.601977663 -392.604813416 -392.604813416 Force two-norm initial, final = 0.643391 4.379e-11 Force max component initial, final = 0.60848 3.93803e-11 Final line search alpha, max atom move = 1 3.93803e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44204 | 0.44204 | 0.44204 | 0.0 | 82.37 Neigh | 0.020367 | 0.020367 | 0.020367 | 0.0 | 3.80 Comm | 0.018035 | 0.018035 | 0.018035 | 0.0 | 3.36 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.14 Other | | 0.05533 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042199 -392.5566 -392.5566 110.88455 -88.84288 12.254758 409.24176 -392.5566 0 1042200 -392.55671 -392.55671 -131.63461 -175.71326 -137.04648 -82.144082 -392.55671 0 1042300 -392.55852 -392.55852 -6.1509661 -13.824615 -7.6393311 3.0110476 -392.55852 0 1042400 -392.55852 -392.55852 0.20754699 1.4884641 -0.20476128 -0.66106189 -392.55852 0 1042500 -392.55852 -392.55852 0.1782263 0.18290167 0.18018288 0.17159434 -392.55852 0 1042552 -392.55852 -392.55852 -0.00062029589 -0.0081876837 0.015884553 -0.0095577567 -392.55852 0 Loop time of 0.380519 on 1 procs for 353 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 = -392.556604462 -392.558519026 -392.558519026 Force two-norm initial, final = 0.523799 2.45419e-05 Force max component initial, final = 0.493359 1.91527e-05 Final line search alpha, max atom move = 1 1.91527e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28102 | 0.28102 | 0.28102 | 0.0 | 73.85 Neigh | 0.03144 | 0.03144 | 0.03144 | 0.0 | 8.26 Comm | 0.024531 | 0.024531 | 0.024531 | 0.0 | 6.45 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.09 Other | | 0.04314 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042552 -392.51876 -392.51876 95.490111 -44.644389 -2.6032166 333.71794 -392.51876 0 1042600 -392.52001 -392.52001 0.33056385 0.099408768 -3.1287756 4.0210584 -392.52001 0 1042700 -392.52006 -392.52006 -0.37883186 -0.15346274 -0.10060237 -0.88243045 -392.52006 0 1042800 -392.52006 -392.52006 -0.26350747 -0.15369775 -0.018576823 -0.61824785 -392.52006 0 1042900 -392.52006 -392.52006 -0.59498473 -0.38787836 -0.49756908 -0.89950677 -392.52006 0 1043000 -392.52006 -392.52006 -0.00034561821 0.0095681863 0.005317749 -0.01592279 -392.52006 0 1043075 -392.52006 -392.52006 -4.1811595e-05 0.0007312761 0.0009583831 -0.001815094 -392.52006 0 Loop time of 0.513043 on 1 procs for 523 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 = -392.518761697 -392.520056921 -392.520056921 Force two-norm initial, final = 0.421662 2.63132e-06 Force max component initial, final = 0.402391 2.18847e-06 Final line search alpha, max atom move = 1 2.18847e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41996 | 0.41996 | 0.41996 | 0.0 | 81.86 Neigh | 0.013571 | 0.013571 | 0.013571 | 0.0 | 2.65 Comm | 0.027428 | 0.027428 | 0.027428 | 0.0 | 5.35 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.09 Other | | 0.05152 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043075 -392.49016 -392.49016 79.939125 -10.522532 -7.9671142 258.30702 -392.49016 0 1043100 -392.49088 -392.49088 -26.320359 13.623934 -44.248089 -48.336922 -392.49088 0 1043200 -392.49095 -392.49095 -0.63906422 -0.91827584 -0.84353322 -0.15538359 -392.49095 0 1043300 -392.49095 -392.49095 -0.090561393 -0.17553395 0.33228236 -0.42843259 -392.49095 0 1043400 -392.49095 -392.49095 0.0038692185 -0.11921503 0.067706984 0.063115702 -392.49095 0 1043500 -392.49095 -392.49095 0.015594607 0.011499627 0.015364382 0.019919812 -392.49095 0 1043600 -392.49095 -392.49095 0.00042569773 0.00058009019 0.00037060411 0.00032639888 -392.49095 0 1043700 -392.49095 -392.49095 3.1300499e-06 1.1801487e-06 3.4509857e-06 4.7590154e-06 -392.49095 0 1043800 -392.49095 -392.49095 -1.3649362e-06 -1.9048153e-06 1.9578534e-07 -2.3857786e-06 -392.49095 0 1043893 -392.49095 -392.49095 5.7739082e-10 8.9619776e-09 -5.5797298e-08 4.8567493e-08 -392.49095 0 Loop time of 1.13562 on 1 procs for 818 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 = -392.490162734 -392.490945821 -392.490945821 Force two-norm initial, final = 0.323972 9.02931e-11 Force max component initial, final = 0.311516 6.73025e-11 Final line search alpha, max atom move = 1 6.73025e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93891 | 0.93891 | 0.93891 | 0.0 | 82.68 Neigh | 0.015702 | 0.015702 | 0.015702 | 0.0 | 1.38 Comm | 0.031153 | 0.031153 | 0.031153 | 0.0 | 2.74 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.07 Other | | 0.1489 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043893 -392.47145 -392.47145 57.028714 1.4738004 -7.9420013 177.55434 -392.47145 0 1043900 -392.4717 -392.4717 -1.370867 4.5587359 3.9899883 -12.661325 -392.4717 0 1044000 -392.47181 -392.47181 -3.4805247 -4.0313707 -6.9001672 0.48996387 -392.47181 0 1044100 -392.47181 -392.47181 0.49805132 0.75910733 0.18243265 0.55261397 -392.47181 0 1044200 -392.47182 -392.47182 -0.11239859 0.40190191 -0.12919959 -0.60989808 -392.47182 0 1044300 -392.47182 -392.47182 0.00067208535 -0.0022968207 0.00086492962 0.0034481471 -392.47182 0 1044400 -392.47182 -392.47182 2.1597919e-05 0.00020427179 -0.00067383966 0.00053436162 -392.47182 0 1044500 -392.47182 -392.47182 8.8487249e-06 5.0784571e-06 3.1665048e-05 -1.019733e-05 -392.47182 0 1044600 -392.47182 -392.47182 1.6364283e-09 -3.6668785e-08 1.0518795e-07 -6.3609879e-08 -392.47182 0 1044700 -392.47182 -392.47182 2.6266925e-08 -7.5962075e-09 4.3358781e-08 4.3038201e-08 -392.47182 0 1044736 -392.47182 -392.47182 -9.7756851e-10 -3.7949573e-10 -3.4776946e-10 -2.2054404e-09 -392.47182 0 Loop time of 0.652268 on 1 procs for 843 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 = -392.471446861 -392.471815147 -392.471815147 Force two-norm initial, final = 0.222335 3.84966e-12 Force max component initial, final = 0.214161 2.66009e-12 Final line search alpha, max atom move = 1 2.66009e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55327 | 0.55327 | 0.55327 | 0.0 | 84.82 Neigh | 0.01756 | 0.01756 | 0.01756 | 0.0 | 2.69 Comm | 0.018556 | 0.018556 | 0.018556 | 0.0 | 2.84 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.12 Other | | 0.06195 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13133 ave 13133 max 13133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13133 Ave neighs/atom = 113.216 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044736 -392.46236 -392.46236 27.592484 -4.0962655 -5.529932 92.403651 -392.46236 0 1044800 -392.46246 -392.46246 7.7679385 8.4843207 4.4792385 10.340256 -392.46246 0 1044900 -392.46246 -392.46246 0.44187719 0.029667756 1.4363064 -0.14034254 -392.46246 0 1045000 -392.46246 -392.46246 -0.13803173 0.23785428 -0.53483709 -0.11711239 -392.46246 0 1045100 -392.46246 -392.46246 0.054376213 0.13026047 0.074067293 -0.041199121 -392.46246 0 1045200 -392.46246 -392.46246 0.017070124 0.061556571 0.041476342 -0.051822541 -392.46246 0 1045300 -392.46246 -392.46246 0.00038762267 4.3860566e-05 0.00058741034 0.00053159712 -392.46246 0 1045400 -392.46246 -392.46246 -3.6109653e-06 -3.2490694e-06 -3.9043221e-06 -3.6795045e-06 -392.46246 0 1045500 -392.46246 -392.46246 -6.2629982e-08 4.6931738e-07 -4.879279e-07 -1.6927943e-07 -392.46246 0 1045600 -392.46246 -392.46246 -3.6073821e-10 4.0559467e-10 -3.1032177e-10 -1.1774875e-09 -392.46246 0 1045631 -392.46246 -392.46246 1.4122067e-10 -3.1088977e-09 4.8005277e-09 -1.267968e-09 -392.46246 0 Loop time of 0.825667 on 1 procs for 895 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.462362292 -392.462459629 -392.462459629 Force two-norm initial, final = 0.115583 7.33574e-12 Force max component initial, final = 0.111467 5.79126e-12 Final line search alpha, max atom move = 1 5.79126e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73605 | 0.73605 | 0.73605 | 0.0 | 89.15 Neigh | 0.0040488 | 0.0040488 | 0.0040488 | 0.0 | 0.49 Comm | 0.019399 | 0.019399 | 0.019399 | 0.0 | 2.35 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.06514 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13118 ave 13118 max 13118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13118 Ave neighs/atom = 113.086 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045631 -392.46243 -392.46243 3.6301018 2.5911773 -2.5704431 10.869571 -392.46243 0 1045700 -392.46244 -392.46244 1.1158181 1.5413178 0.34306837 1.4630682 -392.46244 0 1045800 -392.46244 -392.46244 0.34254143 0.65125673 0.40055968 -0.024192136 -392.46244 0 1045900 -392.46244 -392.46244 0.06800022 0.086835264 -0.13739303 0.25455842 -392.46244 0 1046000 -392.46244 -392.46244 0.00027067804 -0.0050573226 -0.0044413334 0.01031069 -392.46244 0 1046008 -392.46244 -392.46244 -0.001601038 0.0017810535 -0.075501516 0.068917349 -392.46244 0 Loop time of 0.483077 on 1 procs for 377 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 = -392.462431368 -392.46243691 -392.46243691 Force two-norm initial, final = 0.0156358 0.000124196 Force max component initial, final = 0.0131127 9.10836e-05 Final line search alpha, max atom move = 1 9.10836e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39426 | 0.39426 | 0.39426 | 0.0 | 81.62 Neigh | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.46 Comm | 0.023938 | 0.023938 | 0.023938 | 0.0 | 4.96 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.08 Other | | 0.0622 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13106 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13106 Ave neighs/atom = 112.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046008 -392.47173 -392.47173 -21.279588 7.6811003 0.16689717 -71.686762 -392.47173 0 1046100 -392.47182 -392.47182 1.076779 0.8011472 1.4006697 1.0285201 -392.47182 0 1046200 -392.47182 -392.47182 -0.42749339 -0.59238682 -0.092603457 -0.59748988 -392.47182 0 1046300 -392.47182 -392.47182 -0.18330337 -0.52283733 0.16081476 -0.18788753 -392.47182 0 1046400 -392.47182 -392.47182 -0.0012680685 0.24511224 -0.35022021 0.10130377 -392.47182 0 1046500 -392.47182 -392.47182 -0.00059284636 -0.002639465 0.00019224786 0.00066867804 -392.47182 0 1046506 -392.47182 -392.47182 -0.00033709861 0.00070880082 -0.0014954677 -0.00022462897 -392.47182 0 Loop time of 0.410233 on 1 procs for 498 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 = -392.471730056 -392.471816725 -392.471816725 Force two-norm initial, final = 0.0917391 3.3913e-06 Force max component initial, final = 0.086481 1.80401e-06 Final line search alpha, max atom move = 1 1.80401e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31667 | 0.31667 | 0.31667 | 0.0 | 77.19 Neigh | 0.035946 | 0.035946 | 0.035946 | 0.0 | 8.76 Comm | 0.026081 | 0.026081 | 0.026081 | 0.0 | 6.36 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.11 Other | | 0.031 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13110 Ave neighs/atom = 113.017 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046506 -392.4908 -392.4908 -51.267863 2.1513375 2.3093246 -158.26425 -392.4908 0 1046600 -392.49115 -392.49115 -2.7678514 -3.7682826 2.3084629 -6.8437346 -392.49115 0 1046700 -392.49115 -392.49115 -1.224705 -1.8366105 -1.0124211 -0.82508342 -392.49115 0 1046800 -392.49115 -392.49115 0.010288952 0.14855225 -0.21822524 0.10053984 -392.49115 0 1046900 -392.49115 -392.49115 -0.083815623 -0.14082918 -0.089696411 -0.020921284 -392.49115 0 1046980 -392.49115 -392.49115 -0.0067799583 -0.005579791 -0.0034303567 -0.011329727 -392.49115 0 Loop time of 0.397121 on 1 procs for 474 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.490795465 -392.491150957 -392.491150957 Force two-norm initial, final = 0.199385 1.58477e-05 Force max component initial, final = 0.190917 1.36674e-05 Final line search alpha, max atom move = 1 1.36674e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33596 | 0.33596 | 0.33596 | 0.0 | 84.60 Neigh | 0.016648 | 0.016648 | 0.016648 | 0.0 | 4.19 Comm | 0.010909 | 0.010909 | 0.010909 | 0.0 | 2.75 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.12 Other | | 0.03306 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046980 -392.51993 -392.51993 -74.712073 13.736183 2.0803464 -239.95275 -392.51993 0 1047000 -392.52062 -392.52062 -18.144195 11.039538 -68.432529 2.9604076 -392.52062 0 1047100 -392.5207 -392.5207 -1.9600411 -3.5356258 -1.9281732 -0.41632417 -392.5207 0 1047200 -392.52071 -392.52071 -0.74366889 0.026896846 -2.0818888 -0.17601471 -392.52071 0 1047300 -392.52071 -392.52071 -1.1901051 0.059748065 -0.52544971 -3.1046136 -392.52071 0 1047400 -392.52071 -392.52071 0.47927139 1.2765485 1.8951132 -1.7338475 -392.52071 0 1047500 -392.52071 -392.52071 -0.0019908861 -0.053747585 -0.037985415 0.085760342 -392.52071 0 1047600 -392.52071 -392.52071 0.091069497 0.11391627 0.064569238 0.094722988 -392.52071 0 1047700 -392.52071 -392.52071 0.0028285631 0.034198964 -0.024551202 -0.0011620732 -392.52071 0 1047800 -392.52071 -392.52071 1.7550196e-05 1.8947616e-05 1.489328e-05 1.8809693e-05 -392.52071 0 1047900 -392.52071 -392.52071 -1.5221129e-08 -1.3647291e-08 -1.5906465e-08 -1.6109632e-08 -392.52071 0 1047953 -392.52071 -392.52071 2.1577177e-08 3.5824816e-08 -4.0898058e-09 3.2996522e-08 -392.52071 0 Loop time of 0.683439 on 1 procs for 973 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 = -392.519929033 -392.520709759 -392.520709759 Force two-norm initial, final = 0.301797 6.13252e-11 Force max component initial, final = 0.289428 4.3204e-11 Final line search alpha, max atom move = 1 4.3204e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57096 | 0.57096 | 0.57096 | 0.0 | 83.54 Neigh | 0.012754 | 0.012754 | 0.012754 | 0.0 | 1.87 Comm | 0.033173 | 0.033173 | 0.033173 | 0.0 | 4.85 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.13 Other | | 0.06548 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047953 -392.55862 -392.55862 -89.991407 46.574149 -2.9235647 -313.6248 -392.55862 0 1048000 -392.55989 -392.55989 -4.1942207 1.1261889 4.8538993 -18.56275 -392.55989 0 1048100 -392.55993 -392.55993 1.3553279 1.4207602 1.3998749 1.2453485 -392.55993 0 1048200 -392.55993 -392.55993 -0.17977498 0.16305345 -0.42795519 -0.27442319 -392.55993 0 1048300 -392.55993 -392.55993 -0.26320236 -0.50896713 -0.076334983 -0.20430497 -392.55993 0 1048400 -392.55993 -392.55993 -0.0010668513 -0.0003519499 -0.0029549118 0.00010630781 -392.55993 0 1048500 -392.55993 -392.55993 -3.7494502e-07 1.1636318e-05 -1.2396184e-05 -3.6496897e-07 -392.55993 0 1048600 -392.55993 -392.55993 3.6777037e-07 1.0714317e-06 -3.3969053e-07 3.715699e-07 -392.55993 0 1048700 -392.55993 -392.55993 2.6882799e-08 2.3910521e-08 2.3855846e-08 3.288203e-08 -392.55993 0 1048705 -392.55993 -392.55993 -8.6444445e-09 -1.6082752e-08 -1.0366388e-08 5.1580635e-10 -392.55993 0 Loop time of 0.767183 on 1 procs for 752 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.558622316 -392.559930658 -392.559930658 Force two-norm initial, final = 0.3972 2.59692e-11 Force max component initial, final = 0.378233 1.93909e-11 Final line search alpha, max atom move = 1 1.93909e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60523 | 0.60523 | 0.60523 | 0.0 | 78.89 Neigh | 0.062316 | 0.062316 | 0.062316 | 0.0 | 8.12 Comm | 0.018077 | 0.018077 | 0.018077 | 0.0 | 2.36 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.09 Other | | 0.08071 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048705 -392.60544 -392.60544 -102.34641 89.377384 -16.238637 -380.17798 -392.60544 0 1048800 -392.60734 -392.60734 -1.0253322 -0.80396513 -1.8646437 -0.40738769 -392.60734 0 1048900 -392.60736 -392.60736 -0.11364841 -0.92557151 0.71426264 -0.12963636 -392.60736 0 1049000 -392.60736 -392.60736 0.45641067 0.74083611 0.15962149 0.46877439 -392.60736 0 1049100 -392.60736 -392.60736 -0.0054345101 -0.02927591 0.016894526 -0.0039221469 -392.60736 0 1049200 -392.60736 -392.60736 8.045692e-05 2.9614147e-05 0.0001543102 5.7446417e-05 -392.60736 0 1049216 -392.60736 -392.60736 0.00053614464 0.0004305016 0.00019396414 0.00098396818 -392.60736 0 Loop time of 0.612334 on 1 procs for 511 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.605437855 -392.607360335 -392.607360335 Force two-norm initial, final = 0.488529 1.3889e-06 Force max component initial, final = 0.458411 1.18658e-06 Final line search alpha, max atom move = 1 1.18658e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51259 | 0.51259 | 0.51259 | 0.0 | 83.71 Neigh | 0.037854 | 0.037854 | 0.037854 | 0.0 | 6.18 Comm | 0.024776 | 0.024776 | 0.024776 | 0.0 | 4.05 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.08 Other | | 0.0365 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049216 -392.65871 -392.65871 -128.17369 99.9385 -35.153091 -449.30649 -392.65871 0 1049300 -392.66137 -392.66137 -5.5589498 -9.9996592 10.381883 -17.059074 -392.66137 0 1049400 -392.66144 -392.66144 -0.89901423 0.049834935 1.046863 -3.7937406 -392.66144 0 1049500 -392.66144 -392.66144 -0.37594996 -0.6246269 0.035652186 -0.53887516 -392.66144 0 1049600 -392.66144 -392.66144 -0.11459075 -0.11980047 -0.11923042 -0.10474136 -392.66144 0 1049700 -392.66144 -392.66144 0.0023017282 -0.0046762192 -0.036982713 0.048564116 -392.66144 0 1049718 -392.66144 -392.66144 0.0012032525 0.0017892829 0.0050639436 -0.0032434689 -392.66144 0 Loop time of 0.382216 on 1 procs for 502 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 = -392.658708247 -392.661437889 -392.661437889 Force two-norm initial, final = 0.576535 1.70933e-05 Force max component initial, final = 0.541649 6.10344e-06 Final line search alpha, max atom move = 1 6.10344e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30256 | 0.30256 | 0.30256 | 0.0 | 79.16 Neigh | 0.026629 | 0.026629 | 0.026629 | 0.0 | 6.97 Comm | 0.013239 | 0.013239 | 0.013239 | 0.0 | 3.46 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.14 Other | | 0.03917 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13161 ave 13161 max 13161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13161 Ave neighs/atom = 113.457 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049718 -392.71837 -392.71837 -174.47734 50.520873 -42.684105 -531.26879 -392.71837 0 1049800 -392.7221 -392.7221 -31.502324 -7.0063549 -68.410176 -19.090441 -392.7221 0 1049900 -392.72214 -392.72214 0.087907708 -0.036138327 0.32008342 -0.020221971 -392.72214 0 1050000 -392.72214 -392.72214 -0.017711886 0.057091146 0.19304191 -0.30326872 -392.72214 0 1050100 -392.72214 -392.72214 0.0013679834 0.015563441 -0.011460175 6.8482241e-07 -392.72214 0 1050200 -392.72214 -392.72214 5.7586864e-06 9.1021757e-06 7.7737879e-06 4.0009567e-07 -392.72214 0 1050250 -392.72214 -392.72214 4.2174687e-06 6.2376026e-06 2.2981327e-06 4.1166707e-06 -392.72214 0 Loop time of 0.421058 on 1 procs for 532 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 = -392.718367273 -392.722140959 -392.722140959 Force two-norm initial, final = 0.668575 9.44531e-09 Force max component initial, final = 0.640287 7.51379e-09 Final line search alpha, max atom move = 1 7.51379e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33979 | 0.33979 | 0.33979 | 0.0 | 80.70 Neigh | 0.026849 | 0.026849 | 0.026849 | 0.0 | 6.38 Comm | 0.013891 | 0.013891 | 0.013891 | 0.0 | 3.30 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.12 Other | | 0.03994 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050250 -392.78474 -392.78474 -203.65606 26.109241 -42.081782 -594.99564 -392.78474 0 1050300 -392.78909 -392.78909 -25.045709 -19.096535 -30.144566 -25.896025 -392.78909 0 1050400 -392.78933 -392.78933 8.0803645 -0.14973869 3.6750205 20.715812 -392.78933 0 1050500 -392.78933 -392.78933 -0.40024064 0.049758083 -0.57963626 -0.67084375 -392.78933 0 1050600 -392.78933 -392.78933 -0.15554978 -0.35383945 -0.10783444 -0.004975446 -392.78933 0 1050700 -392.78933 -392.78933 -0.00023051434 2.5812455e-05 -0.00034582467 -0.00037153081 -392.78933 0 1050800 -392.78933 -392.78933 -1.3207585e-05 -1.6642585e-05 -1.9418945e-05 -3.5612256e-06 -392.78933 0 1050900 -392.78933 -392.78933 -5.2245545e-09 -5.0448076e-08 1.1686169e-09 3.3605796e-08 -392.78933 0 1050910 -392.78933 -392.78933 1.136628e-08 1.0785886e-08 1.9978832e-08 3.3341215e-09 -392.78933 0 Loop time of 0.755313 on 1 procs for 660 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 = -392.784742811 -392.789331096 -392.789331096 Force two-norm initial, final = 0.744523 1.02196e-10 Force max component initial, final = 0.716846 2.40619e-11 Final line search alpha, max atom move = 1 2.40619e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62951 | 0.62951 | 0.62951 | 0.0 | 83.34 Neigh | 0.044861 | 0.044861 | 0.044861 | 0.0 | 5.94 Comm | 0.030953 | 0.030953 | 0.030953 | 0.0 | 4.10 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.08 Other | | 0.0492 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13161 ave 13161 max 13161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13161 Ave neighs/atom = 113.457 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050910 -392.8558 -392.8558 -211.06601 19.01419 -33.070465 -619.14176 -392.8558 0 1051000 -392.8606 -392.8606 12.165372 0.25639555 13.746075 22.493645 -392.8606 0 1051100 -392.86064 -392.86064 0.66196561 -0.7191105 1.0190363 1.685971 -392.86064 0 1051200 -392.86064 -392.86064 -0.20539398 -0.78572923 -0.23870275 0.40825005 -392.86064 0 1051300 -392.86064 -392.86064 -0.53426116 -0.93203523 -0.18562068 -0.48512756 -392.86064 0 1051400 -392.86064 -392.86064 0.010226489 -0.0057656232 -0.040283743 0.076728833 -392.86064 0 1051449 -392.86064 -392.86064 -0.00016036397 0.00061559689 -0.00019919788 -0.00089749093 -392.86064 0 Loop time of 0.483157 on 1 procs for 539 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 = -392.85579609 -392.860638421 -392.860638421 Force two-norm initial, final = 0.772965 1.85737e-06 Force max component initial, final = 0.745655 1.08107e-06 Final line search alpha, max atom move = 1 1.08107e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39966 | 0.39966 | 0.39966 | 0.0 | 82.72 Neigh | 0.021235 | 0.021235 | 0.021235 | 0.0 | 4.39 Comm | 0.012577 | 0.012577 | 0.012577 | 0.0 | 2.60 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.10 Other | | 0.0491 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051449 -392.92687 -392.92687 -193.71629 22.950645 -15.374954 -588.72456 -392.92687 0 1051500 -392.931 -392.931 30.315691 19.781196 108.0995 -36.933623 -392.931 0 1051600 -392.93116 -392.93116 1.5486833 1.4367955 0.24481198 2.9644426 -392.93116 0 1051700 -392.93117 -392.93117 -0.11957083 -0.16436962 -0.054531974 -0.13981089 -392.93117 0 1051800 -392.93117 -392.93117 -0.096975951 -0.014947319 -0.087979252 -0.18800128 -392.93117 0 1051900 -392.93117 -392.93117 -0.013690433 -0.018693732 -0.021358097 -0.0010194707 -392.93117 0 1052000 -392.93117 -392.93117 -2.253693e-05 -2.0655517e-05 -2.0133693e-05 -2.682158e-05 -392.93117 0 1052100 -392.93117 -392.93117 -6.3594581e-08 -4.2551233e-08 -6.3526412e-08 -8.4706097e-08 -392.93117 0 1052162 -392.93117 -392.93117 -1.834494e-09 -4.9816082e-09 -4.914197e-09 4.3923232e-09 -392.93117 0 Loop time of 0.999875 on 1 procs for 713 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 = -392.926868468 -392.931174924 -392.931174924 Force two-norm initial, final = 0.73457 1.99781e-11 Force max component initial, final = 0.708761 5.99421e-12 Final line search alpha, max atom move = 1 5.99421e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7863 | 0.7863 | 0.7863 | 0.0 | 78.64 Neigh | 0.078163 | 0.078163 | 0.078163 | 0.0 | 7.82 Comm | 0.029344 | 0.029344 | 0.029344 | 0.0 | 2.93 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.012856 | 0.012856 | 0.012856 | 0.0 | 1.29 Other | | 0.09308 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052162 -392.99088 -392.99088 -154.26438 24.249223 12.315253 -499.35763 -392.99088 0 1052200 -392.99376 -392.99376 3.4192354 20.248868 1.2585163 -11.249678 -392.99376 0 1052300 -392.99397 -392.99397 -0.5657771 1.4395067 -3.0486173 -0.088220776 -392.99397 0 1052400 -392.99397 -392.99397 -0.36011038 -0.13325473 -0.44963776 -0.49743866 -392.99397 0 1052500 -392.99397 -392.99397 -0.010683544 0.00533295 0.20218533 -0.23956891 -392.99397 0 1052600 -392.99397 -392.99397 0.0018672329 -3.7636024e-05 0.0046446549 0.00099467972 -392.99397 0 1052700 -392.99397 -392.99397 0.0015201535 0.00075259339 0.00142467 0.002383197 -392.99397 0 1052800 -392.99397 -392.99397 0.0017028112 0.0022896988 0.00068300532 0.0021357296 -392.99397 0 1052900 -392.99397 -392.99397 1.9541641e-06 9.9223962e-07 3.5653186e-06 1.3049341e-06 -392.99397 0 1053000 -392.99397 -392.99397 9.1939872e-09 7.7698547e-09 8.6127671e-09 1.119934e-08 -392.99397 0 1053009 -392.99397 -392.99397 -2.0489559e-10 1.4172803e-09 -1.0049076e-08 8.0171094e-09 -392.99397 0 Loop time of 0.942695 on 1 procs for 847 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 = -392.990878279 -392.993969158 -392.993969158 Force two-norm initial, final = 0.624017 1.87329e-11 Force max component initial, final = 0.600984 1.20912e-11 Final line search alpha, max atom move = 1 1.20912e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7653 | 0.7653 | 0.7653 | 0.0 | 81.18 Neigh | 0.036518 | 0.036518 | 0.036518 | 0.0 | 3.87 Comm | 0.054503 | 0.054503 | 0.054503 | 0.0 | 5.78 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.08 Other | | 0.08543 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053009 -393.04037 -393.04037 -115.10533 -10.28692 33.898813 -368.92788 -393.04037 0 1053100 -393.04208 -393.04208 12.041388 17.752761 -2.4228177 20.79422 -393.04208 0 1053200 -393.0421 -393.0421 -0.17418818 -0.26110618 -0.053375988 -0.20808237 -393.0421 0 1053300 -393.0421 -393.0421 -0.28591113 -0.24513827 -0.64324024 0.030645126 -393.0421 0 1053400 -393.0421 -393.0421 -0.084298338 -0.12471257 0.1140571 -0.24223955 -393.0421 0 1053500 -393.0421 -393.0421 -0.21187514 -0.085801439 -0.35816994 -0.19165403 -393.0421 0 1053600 -393.0421 -393.0421 -0.11417766 -0.18581475 -0.095138989 -0.061579238 -393.0421 0 1053700 -393.0421 -393.0421 -0.029503023 -0.096319376 -0.0039028577 0.011713163 -393.0421 0 1053800 -393.0421 -393.0421 -3.1210261e-05 0.00027470813 -0.00033441908 -3.3919827e-05 -393.0421 0 1053900 -393.0421 -393.0421 -2.3693627e-06 -2.334905e-06 -1.8682251e-06 -2.904958e-06 -393.0421 0 1054000 -393.0421 -393.0421 -2.8319722e-08 -4.481639e-08 -1.2688193e-08 -2.7454584e-08 -393.0421 0 1054013 -393.0421 -393.0421 1.5861942e-08 3.4688558e-08 -1.1113196e-08 2.4010463e-08 -393.0421 0 Loop time of 0.828064 on 1 procs for 1004 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 = -393.040370679 -393.042100188 -393.042100188 Force two-norm initial, final = 0.463522 5.62319e-11 Force max component initial, final = 0.443909 4.1728e-11 Final line search alpha, max atom move = 1 4.1728e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70439 | 0.70439 | 0.70439 | 0.0 | 85.06 Neigh | 0.035346 | 0.035346 | 0.035346 | 0.0 | 4.27 Comm | 0.022251 | 0.022251 | 0.022251 | 0.0 | 2.69 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.10 Other | | 0.06504 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054013 -393.07073 -393.07073 -81.172262 -75.048018 46.91047 -215.37924 -393.07073 0 1054100 -393.07138 -393.07138 -0.49547728 -0.78590476 -2.2958739 1.5953469 -393.07138 0 1054200 -393.07138 -393.07138 0.98232289 1.3264611 0.76966304 0.85084451 -393.07138 0 1054300 -393.07138 -393.07138 -0.0014421182 0.13114821 0.029723244 -0.16519781 -393.07138 0 1054400 -393.07138 -393.07138 0.15747835 -0.011737651 0.39771949 0.086453205 -393.07138 0 1054500 -393.07138 -393.07138 -0.051262212 -0.055738375 -0.075756438 -0.022291822 -393.07138 0 1054600 -393.07138 -393.07138 -0.017227983 -0.026157623 0.00563737 -0.031163697 -393.07138 0 1054667 -393.07138 -393.07138 -0.0032342093 0.0072329882 -0.033287892 0.016352276 -393.07138 0 Loop time of 0.434213 on 1 procs for 654 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 = -393.070731407 -393.07138248 -393.07138248 Force two-norm initial, final = 0.291291 4.67699e-05 Force max component initial, final = 0.259112 4.00391e-05 Final line search alpha, max atom move = 1 4.00391e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35946 | 0.35946 | 0.35946 | 0.0 | 82.78 Neigh | 0.015127 | 0.015127 | 0.015127 | 0.0 | 3.48 Comm | 0.014266 | 0.014266 | 0.014266 | 0.0 | 3.29 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.14 Other | | 0.04465 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13210 ave 13210 max 13210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13210 Ave neighs/atom = 113.879 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054667 -393.08019 -393.08019 -29.255374 -115.0997 71.404839 -44.071265 -393.08019 0 1054700 -393.08027 -393.08027 -1.3043904 2.9859134 -4.2270158 -2.6720686 -393.08027 0 1054800 -393.08027 -393.08027 -0.14561144 -0.60384665 0.46924525 -0.30223294 -393.08027 0 1054900 -393.08027 -393.08027 -0.022910239 0.047928032 0.0038334986 -0.12049225 -393.08027 0 1055000 -393.08027 -393.08027 -0.129463 -0.13791791 -0.022173117 -0.22829797 -393.08027 0 1055100 -393.08027 -393.08027 6.1638089e-05 0.00068462447 -0.00071872598 0.00021901578 -393.08027 0 1055200 -393.08027 -393.08027 6.7292603e-06 -6.2274746e-06 -3.5829665e-06 2.9998222e-05 -393.08027 0 1055300 -393.08027 -393.08027 2.1745336e-06 2.1340719e-06 2.2940513e-06 2.0954775e-06 -393.08027 0 1055400 -393.08027 -393.08027 -1.7888155e-08 -2.3685269e-08 -3.2313635e-08 2.3344386e-09 -393.08027 0 1055428 -393.08027 -393.08027 -3.7069121e-09 -3.5696684e-09 -3.7974378e-09 -3.7536302e-09 -393.08027 0 Loop time of 0.455477 on 1 procs for 761 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.080187457 -393.080270175 -393.080270175 Force two-norm initial, final = 0.1735 9.98997e-12 Force max component initial, final = 0.138456 4.56727e-12 Final line search alpha, max atom move = 1 4.56727e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39235 | 0.39235 | 0.39235 | 0.0 | 86.14 Neigh | 0.001749 | 0.001749 | 0.001749 | 0.0 | 0.38 Comm | 0.014262 | 0.014262 | 0.014262 | 0.0 | 3.13 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.14 Other | | 0.04634 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055428 -393.06976 -393.06976 15.065377 -153.85832 94.390449 104.664 -393.06976 0 1055500 -393.06991 -393.06991 2.521691 4.2171853 2.8312872 0.51660048 -393.06991 0 1055600 -393.06991 -393.06991 0.13962498 0.12603607 0.22066148 0.072177396 -393.06991 0 1055700 -393.06991 -393.06991 -0.019381147 0.029694367 0.014849486 -0.10268729 -393.06991 0 1055800 -393.06991 -393.06991 0.0026701857 0.022545657 -0.003133369 -0.011401731 -393.06991 0 1055900 -393.06991 -393.06991 0.00024099031 0.0010223891 0.0011694894 -0.0014689076 -393.06991 0 1056000 -393.06991 -393.06991 2.4416086e-05 4.5667098e-06 4.389541e-06 6.4292007e-05 -393.06991 0 1056024 -393.06991 -393.06991 2.7366406e-07 -6.7728191e-07 9.9784768e-07 5.004264e-07 -393.06991 0 Loop time of 0.372937 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.0697557 -393.069911939 -393.069911939 Force two-norm initial, final = 0.253222 2.06317e-09 Force max component initial, final = 0.185073 1.20012e-09 Final line search alpha, max atom move = 1 1.20012e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31459 | 0.31459 | 0.31459 | 0.0 | 84.36 Neigh | 0.0081322 | 0.0081322 | 0.0081322 | 0.0 | 2.18 Comm | 0.011823 | 0.011823 | 0.011823 | 0.0 | 3.17 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.13 Other | | 0.03778 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056024 -393.04286 -393.04286 46.243799 -186.46362 111.69044 213.50458 -393.04286 0 1056100 -393.04345 -393.04345 -2.1761329 -7.8904792 2.8679391 -1.5058587 -393.04345 0 1056200 -393.04345 -393.04345 -0.36168664 -1.3188988 0.05524736 0.1785915 -393.04345 0 1056300 -393.04346 -393.04346 -0.2317669 -0.6115216 -0.41903397 0.33525487 -393.04346 0 1056400 -393.04346 -393.04346 -0.0067073607 -0.04893763 -0.12394184 0.15275739 -393.04346 0 1056500 -393.04346 -393.04346 -0.064933308 -0.085513935 -0.10365511 -0.0056308844 -393.04346 0 1056600 -393.04346 -393.04346 -1.224011e-05 -0.00019808441 4.4003764e-05 0.00011736032 -393.04346 0 1056681 -393.04346 -393.04346 6.1972694e-05 6.3075366e-05 5.9393101e-05 6.3449615e-05 -393.04346 0 Loop time of 0.414967 on 1 procs for 657 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 = -393.042858105 -393.043455427 -393.043455427 Force two-norm initial, final = 0.373828 1.52364e-07 Force max component initial, final = 0.256825 7.63136e-08 Final line search alpha, max atom move = 1 7.63136e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35221 | 0.35221 | 0.35221 | 0.0 | 84.88 Neigh | 0.0065477 | 0.0065477 | 0.0065477 | 0.0 | 1.58 Comm | 0.013274 | 0.013274 | 0.013274 | 0.0 | 3.20 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.13 Other | | 0.04228 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056681 -393.00491 -393.00491 88.711504 -165.03272 130.16471 301.00252 -393.00491 0 1056700 -393.00597 -393.00597 7.3622077 7.7031434 9.7322928 4.6511869 -393.00597 0 1056800 -393.00607 -393.00607 0.10076617 0.47774911 0.31330779 -0.4887584 -393.00607 0 1056900 -393.00608 -393.00608 -0.53959356 -0.247087 -0.93854679 -0.43314689 -393.00608 0 1057000 -393.00608 -393.00608 -0.0028891636 -0.012285958 0.011132036 -0.0075135688 -393.00608 0 1057052 -393.00608 -393.00608 -0.0015401094 0.00036723814 -0.0030659866 -0.0019215797 -393.00608 0 Loop time of 0.233747 on 1 procs for 371 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.004909886 -393.006075408 -393.006075408 Force two-norm initial, final = 0.454257 5.07537e-06 Force max component initial, final = 0.362098 3.68819e-06 Final line search alpha, max atom move = 1 3.68819e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18785 | 0.18785 | 0.18785 | 0.0 | 80.36 Neigh | 0.015426 | 0.015426 | 0.015426 | 0.0 | 6.60 Comm | 0.0079117 | 0.0079117 | 0.0079117 | 0.0 | 3.38 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.14 Other | | 0.02217 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057052 -392.96214 -392.96214 115.65957 -143.13126 139.67859 350.43138 -392.96214 0 1057100 -392.96359 -392.96359 -13.367632 -4.7293057 -29.765124 -5.6084647 -392.96359 0 1057200 -392.96367 -392.96367 1.991372 2.0548074 0.18842717 3.7308814 -392.96367 0 1057300 -392.96367 -392.96367 0.27062139 -0.33585594 0.50140712 0.64631298 -392.96367 0 1057400 -392.96367 -392.96367 -0.41480501 -0.46735746 -0.44397325 -0.33308432 -392.96367 0 1057500 -392.96367 -392.96367 0.049468073 0.05660772 0.0097562879 0.082040211 -392.96367 0 1057600 -392.96367 -392.96367 0.00090993141 -0.00013667411 -0.0041277013 0.0069941696 -392.96367 0 1057700 -392.96367 -392.96367 0.00023161723 0.00025357306 0.00013547042 0.00030580822 -392.96367 0 1057787 -392.96367 -392.96367 4.8945459e-08 -4.5705949e-07 -4.59561e-08 6.4985196e-07 -392.96367 0 Loop time of 0.419006 on 1 procs for 735 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.962137884 -392.963671249 -392.963671249 Force two-norm initial, final = 0.500686 1.91175e-09 Force max component initial, final = 0.421612 7.81759e-10 Final line search alpha, max atom move = 1 7.81759e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35132 | 0.35132 | 0.35132 | 0.0 | 83.85 Neigh | 0.013636 | 0.013636 | 0.013636 | 0.0 | 3.25 Comm | 0.01335 | 0.01335 | 0.01335 | 0.0 | 3.19 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.14 Other | | 0.03999 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057787 -392.91917 -392.91917 124.39828 -123.04923 134.84978 361.3943 -392.91917 0 1057800 -392.92048 -392.92048 -8.0096524 -8.1651066 -1.7757668 -14.088084 -392.92048 0 1057900 -392.92075 -392.92075 -0.42131531 -3.8350618 -2.4587364 5.0298522 -392.92075 0 1058000 -392.92075 -392.92075 0.064090951 0.065520469 0.25765707 -0.13090468 -392.92075 0 1058100 -392.92075 -392.92075 0.31844129 0.55818316 0.35994809 0.03719263 -392.92075 0 1058200 -392.92075 -392.92075 -0.053255925 -0.072343983 0.15727843 -0.24470222 -392.92075 0 1058300 -392.92075 -392.92075 -0.070592328 -0.13010876 -0.0038699091 -0.077798315 -392.92075 0 1058400 -392.92075 -392.92075 -0.0044478645 -0.0011009406 -0.00999459 -0.0022480629 -392.92075 0 1058500 -392.92075 -392.92075 -0.0012553528 -0.0038317499 0.0039337282 -0.0038680366 -392.92075 0 1058511 -392.92075 -392.92075 0.0018295926 0.00056741371 0.0031981968 0.0017231672 -392.92075 0 Loop time of 0.429725 on 1 procs for 724 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 = -392.919170583 -392.920753181 -392.920753181 Force two-norm initial, final = 0.502693 4.54244e-06 Force max component initial, final = 0.434875 3.84876e-06 Final line search alpha, max atom move = 1 3.84876e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3585 | 0.3585 | 0.3585 | 0.0 | 83.43 Neigh | 0.0153 | 0.0153 | 0.0153 | 0.0 | 3.56 Comm | 0.013934 | 0.013934 | 0.013934 | 0.0 | 3.24 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.12 Other | | 0.04134 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058511 -392.88012 -392.88012 122.76529 -77.026886 113.21659 332.10616 -392.88012 0 1058600 -392.88145 -392.88145 3.778026 1.4775104 6.9870962 2.8694715 -392.88145 0 1058700 -392.88146 -392.88146 -0.20821534 -0.40916735 0.018078788 -0.23355744 -392.88146 0 1058800 -392.88146 -392.88146 -0.28403786 -0.38489232 -0.062456592 -0.40476466 -392.88146 0 1058900 -392.88146 -392.88146 -0.16768354 -0.13969292 -0.17443163 -0.18892608 -392.88146 0 1059000 -392.88146 -392.88146 -0.044321526 -0.03717206 -0.045319515 -0.050473002 -392.88146 0 1059029 -392.88146 -392.88146 0.0024482069 0.02245666 -0.012028291 -0.0030837483 -392.88146 0 Loop time of 0.33141 on 1 procs for 518 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.880121248 -392.881457843 -392.881457843 Force two-norm initial, final = 0.447152 3.18198e-05 Force max component initial, final = 0.399706 2.70364e-05 Final line search alpha, max atom move = 1 2.70364e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27288 | 0.27288 | 0.27288 | 0.0 | 82.34 Neigh | 0.014113 | 0.014113 | 0.014113 | 0.0 | 4.26 Comm | 0.010879 | 0.010879 | 0.010879 | 0.0 | 3.28 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.14 Other | | 0.03299 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059029 -392.84807 -392.84807 99.593679 -48.290378 80.926977 266.14444 -392.84807 0 1059100 -392.84895 -392.84895 10.448896 8.7648234 16.714584 5.867281 -392.84895 0 1059200 -392.84896 -392.84896 -1.0638772 -1.3976391 -1.1843775 -0.6096151 -392.84896 0 1059300 -392.84896 -392.84896 -0.0099484957 -0.0074223296 0.004714365 -0.027137523 -392.84896 0 1059400 -392.84896 -392.84896 -0.0032845257 -0.0033011269 -0.0030945018 -0.0034579484 -392.84896 0 1059500 -392.84896 -392.84896 -7.6866027e-08 1.2329465e-06 1.2890784e-06 -2.752623e-06 -392.84896 0 1059540 -392.84896 -392.84896 -8.304015e-08 -4.9166883e-08 -7.200662e-08 -1.2794695e-07 -392.84896 0 Loop time of 0.330359 on 1 procs for 511 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 = -392.848071737 -392.848958999 -392.848958999 Force two-norm initial, final = 0.352478 1.90327e-10 Force max component initial, final = 0.320378 1.54012e-10 Final line search alpha, max atom move = 1 1.54012e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2745 | 0.2745 | 0.2745 | 0.0 | 83.09 Neigh | 0.010547 | 0.010547 | 0.010547 | 0.0 | 3.19 Comm | 0.011174 | 0.011174 | 0.011174 | 0.0 | 3.38 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.13 Other | | 0.03361 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059540 -392.82442 -392.82442 75.651597 -25.904435 56.47034 196.38889 -392.82442 0 1059600 -392.8249 -392.8249 3.3950462 -5.0037766 1.5001814 13.688734 -392.8249 0 1059700 -392.82491 -392.82491 1.2366995 1.9461609 0.91231213 0.85162556 -392.82491 0 1059800 -392.82491 -392.82491 0.35819382 0.38917344 0.034352185 0.65105583 -392.82491 0 1059900 -392.82491 -392.82491 -0.0095193111 -0.010230936 -0.013332305 -0.0049946917 -392.82491 0 1060000 -392.82491 -392.82491 -0.00024841231 -0.00040500728 -8.4728549e-05 -0.0002555011 -392.82491 0 1060076 -392.82491 -392.82491 -1.1616008e-05 -8.7484726e-06 8.6652992e-06 -3.4764851e-05 -392.82491 0 Loop time of 0.30188 on 1 procs for 536 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 = -392.824417899 -392.824910613 -392.824910613 Force two-norm initial, final = 0.257467 4.49487e-08 Force max component initial, final = 0.236445 4.18544e-08 Final line search alpha, max atom move = 1 4.18544e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25695 | 0.25695 | 0.25695 | 0.0 | 85.12 Neigh | 0.0056021 | 0.0056021 | 0.0056021 | 0.0 | 1.86 Comm | 0.0094385 | 0.0094385 | 0.0094385 | 0.0 | 3.13 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.14 Other | | 0.0294 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060076 -392.8098 -392.8098 47.447458 -13.76957 33.986275 122.12567 -392.8098 0 1060100 -392.80997 -392.80997 -0.66839997 -2.6185419 3.488974 -2.875632 -392.80997 0 1060200 -392.80999 -392.80999 -4.805828 -3.8341611 -6.609701 -3.973622 -392.80999 0 1060300 -392.80999 -392.80999 -0.15844552 0.06628901 0.079731395 -0.62135698 -392.80999 0 1060400 -392.80999 -392.80999 -0.05190068 -0.13321844 -0.0050498013 -0.0174338 -392.80999 0 1060500 -392.80999 -392.80999 -0.0045512702 -0.0012439864 -0.006321215 -0.0060886092 -392.80999 0 1060600 -392.80999 -392.80999 -0.00030208347 -0.00027167541 -0.0003627094 -0.0002718656 -392.80999 0 1060658 -392.80999 -392.80999 -0.00019962164 -0.00049368287 0.00021183239 -0.00031701445 -392.80999 0 Loop time of 0.329212 on 1 procs for 582 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 = -392.809796696 -392.809987772 -392.809987772 Force two-norm initial, final = 0.159281 7.54012e-07 Force max component initial, final = 0.147052 5.94508e-07 Final line search alpha, max atom move = 1 5.94508e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27848 | 0.27848 | 0.27848 | 0.0 | 84.59 Neigh | 0.0074928 | 0.0074928 | 0.0074928 | 0.0 | 2.28 Comm | 0.010501 | 0.010501 | 0.010501 | 0.0 | 3.19 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.13 Other | | 0.0322 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060658 -392.80406 -392.80406 15.445151 -9.0277805 10.893133 44.470099 -392.80406 0 1060700 -392.80408 -392.80408 0.5905812 0.67437991 0.61555517 0.4818085 -392.80408 0 1060800 -392.80408 -392.80408 0.036940802 -6.6491842e-05 0.16103105 -0.050142155 -392.80408 0 1060900 -392.80408 -392.80408 0.032222316 0.11126801 -0.10487439 0.090273323 -392.80408 0 1061000 -392.80408 -392.80408 0.03950127 0.020012557 0.03755169 0.060939562 -392.80408 0 1061100 -392.80408 -392.80408 4.6811742e-06 -0.00011391531 -4.4666378e-06 0.00013242547 -392.80408 0 1061110 -392.80408 -392.80408 4.9780982e-05 -0.00035357662 -0.00021321706 0.00071613663 -392.80408 0 Loop time of 0.251723 on 1 procs for 452 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.804055078 -392.804081335 -392.804081335 Force two-norm initial, final = 0.0581907 9.96799e-07 Force max component initial, final = 0.053551 8.62363e-07 Final line search alpha, max atom move = 1 8.62363e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2168 | 0.2168 | 0.2168 | 0.0 | 86.13 Neigh | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 0.67 Comm | 0.00787 | 0.00787 | 0.00787 | 0.0 | 3.13 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.14 Other | | 0.02494 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061110 -392.80703 -392.80703 -10.306998 10.608629 -11.672902 -29.856722 -392.80703 0 1061200 -392.80705 -392.80705 0.039197778 0.21821511 -0.14353418 0.042912401 -392.80705 0 1061300 -392.80705 -392.80705 0.33684976 0.42148902 0.34006765 0.24899261 -392.80705 0 1061400 -392.80705 -392.80705 0.070260399 0.025350083 0.087900087 0.097531029 -392.80705 0 1061467 -392.80705 -392.80705 0.0012926563 0.0087371749 -0.0057923508 0.00093314478 -392.80705 0 Loop time of 0.200279 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.807029237 -392.807053214 -392.807053214 Force two-norm initial, final = 0.043649 1.35622e-05 Force max component initial, final = 0.0359544 1.05212e-05 Final line search alpha, max atom move = 1 1.05212e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17144 | 0.17144 | 0.17144 | 0.0 | 85.60 Neigh | 0.0023301 | 0.0023301 | 0.0023301 | 0.0 | 1.16 Comm | 0.0063825 | 0.0063825 | 0.0063825 | 0.0 | 3.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.15 Other | | 0.01979 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061467 -392.819 -392.819 -42.483731 14.03067 -34.252651 -107.22921 -392.819 0 1061500 -392.81918 -392.81918 -4.1222246 -11.343146 12.84731 -13.870837 -392.81918 0 1061600 -392.81919 -392.81919 0.1705279 0.31227938 0.062554157 0.13675018 -392.81919 0 1061700 -392.81919 -392.81919 0.072194751 0.12331692 0.075589462 0.017677871 -392.81919 0 1061800 -392.81919 -392.81919 0.00040182058 0.00014607225 0.003494938 -0.0024355485 -392.81919 0 1061900 -392.81919 -392.81919 -1.9151048e-05 -2.968328e-05 9.4008895e-06 -3.7170755e-05 -392.81919 0 1062000 -392.81919 -392.81919 -5.3648331e-07 -5.958732e-07 -4.1737056e-07 -5.9620616e-07 -392.81919 0 1062006 -392.81919 -392.81919 -3.087943e-08 -3.6459532e-08 -1.5264007e-08 -4.091475e-08 -392.81919 0 Loop time of 0.343361 on 1 procs for 539 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 = -392.819002438 -392.81919014 -392.81919014 Force two-norm initial, final = 0.14302 9.73239e-11 Force max component initial, final = 0.129126 4.92705e-11 Final line search alpha, max atom move = 1 4.92705e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28606 | 0.28606 | 0.28606 | 0.0 | 83.31 Neigh | 0.010399 | 0.010399 | 0.010399 | 0.0 | 3.03 Comm | 0.011231 | 0.011231 | 0.011231 | 0.0 | 3.27 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.13 Other | | 0.03512 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062006 -392.84016 -392.84016 -69.175669 26.598106 -55.693762 -178.43135 -392.84016 0 1062100 -392.84064 -392.84064 2.6181921 2.724985 -2.4114759 7.5410672 -392.84064 0 1062200 -392.84065 -392.84065 0.1530075 0.76199708 -0.45551256 0.15253799 -392.84065 0 1062300 -392.84065 -392.84065 0.1362404 0.65324695 0.26645086 -0.51097661 -392.84065 0 1062400 -392.84065 -392.84065 -0.046307854 -0.039638263 -0.047404179 -0.05188112 -392.84065 0 1062500 -392.84065 -392.84065 -0.0081165369 -0.0020151417 -0.01075699 -0.011577479 -392.84065 0 1062600 -392.84065 -392.84065 2.8741054e-05 6.3868573e-05 3.0119848e-05 -7.7652608e-06 -392.84065 0 1062700 -392.84065 -392.84065 1.2920342e-05 -4.2988788e-05 4.7412817e-05 3.4336998e-05 -392.84065 0 1062800 -392.84065 -392.84065 6.9394695e-08 8.865981e-08 7.7706848e-08 4.1817427e-08 -392.84065 0 1062809 -392.84065 -392.84065 7.2289226e-09 1.0036353e-08 -3.3647657e-09 1.501518e-08 -392.84065 0 Loop time of 0.482785 on 1 procs for 803 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.840156424 -392.840645388 -392.840645388 Force two-norm initial, final = 0.237077 2.47806e-11 Force max component initial, final = 0.214852 1.80805e-11 Final line search alpha, max atom move = 1 1.80805e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40011 | 0.40011 | 0.40011 | 0.0 | 82.88 Neigh | 0.017862 | 0.017862 | 0.017862 | 0.0 | 3.70 Comm | 0.015959 | 0.015959 | 0.015959 | 0.0 | 3.31 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.14 Other | | 0.04807 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062809 -392.86985 -392.86985 -91.617037 46.530456 -80.575407 -240.80616 -392.86985 0 1062900 -392.87072 -392.87072 3.073145 8.0153331 0.093667639 1.1104343 -392.87072 0 1063000 -392.87072 -392.87072 -0.20626699 -0.32418932 -0.066141379 -0.22847029 -392.87072 0 1063100 -392.87072 -392.87072 -0.093932218 -0.32772401 0.11011451 -0.064187149 -392.87072 0 1063200 -392.87072 -392.87072 -0.00046991244 -0.00034812027 -0.00062851207 -0.00043310497 -392.87072 0 1063300 -392.87072 -392.87072 -2.7613957e-06 -2.2121513e-06 -2.5131755e-06 -3.5588604e-06 -392.87072 0 1063400 -392.87072 -392.87072 4.3504022e-08 6.9531636e-08 1.3818349e-08 4.7162081e-08 -392.87072 0 1063427 -392.87072 -392.87072 1.3311738e-09 1.1952089e-09 3.3101687e-09 -5.1185618e-10 -392.87072 0 Loop time of 0.366955 on 1 procs for 618 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 = -392.869851062 -392.870722102 -392.870722102 Force two-norm initial, final = 0.323308 5.22621e-12 Force max component initial, final = 0.289923 3.98486e-12 Final line search alpha, max atom move = 1 3.98486e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30305 | 0.30305 | 0.30305 | 0.0 | 82.58 Neigh | 0.014742 | 0.014742 | 0.014742 | 0.0 | 4.02 Comm | 0.012431 | 0.012431 | 0.012431 | 0.0 | 3.39 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.13 Other | | 0.03615 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063427 -392.90632 -392.90632 -109.03179 73.326086 -111.67892 -288.74254 -392.90632 0 1063500 -392.90754 -392.90754 7.0824362 20.343114 11.732404 -10.828209 -392.90754 0 1063600 -392.90756 -392.90756 -0.064387044 0.032039723 0.039737179 -0.26493803 -392.90756 0 1063700 -392.90756 -392.90756 0.093896673 0.36641398 0.35447439 -0.43919835 -392.90756 0 1063800 -392.90756 -392.90756 -0.1110273 -0.23592718 -0.096206541 -0.00094817526 -392.90756 0 1063900 -392.90756 -392.90756 8.9820146e-06 -5.2500983e-05 5.2697821e-05 2.6749206e-05 -392.90756 0 1064000 -392.90756 -392.90756 -1.4508554e-07 -3.2012558e-07 -3.7346665e-07 2.583356e-07 -392.90756 0 1064100 -392.90756 -392.90756 3.0556227e-09 7.1123827e-09 -1.1835618e-09 3.2380474e-09 -392.90756 0 1064118 -392.90756 -392.90756 9.2098554e-09 5.6574872e-09 1.1195911e-08 1.0776168e-08 -392.90756 0 Loop time of 0.411071 on 1 procs for 691 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 = -392.906322295 -392.90756419 -392.90756419 Force two-norm initial, final = 0.397353 2.02318e-11 Force max component initial, final = 0.347581 1.34759e-11 Final line search alpha, max atom move = 1 1.34759e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33844 | 0.33844 | 0.33844 | 0.0 | 82.33 Neigh | 0.017075 | 0.017075 | 0.017075 | 0.0 | 4.15 Comm | 0.013881 | 0.013881 | 0.013881 | 0.0 | 3.38 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.13 Other | | 0.04102 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064118 -392.94632 -392.94632 -105.6002 118.66665 -128.25617 -307.21109 -392.94632 0 1064200 -392.94771 -392.94771 -6.4767511 -8.2283898 -3.5497071 -7.6521565 -392.94771 0 1064300 -392.94773 -392.94773 -0.97335537 -1.4661929 0.3443852 -1.7982584 -392.94773 0 1064400 -392.94774 -392.94774 -1.275228 -2.2959855 0.17264933 -1.7023479 -392.94774 0 1064500 -392.94774 -392.94774 2.1362297 0.29423333 0.87548441 5.2389712 -392.94774 0 1064600 -392.94774 -392.94774 -0.11341675 -0.042155034 -0.24335413 -0.054741092 -392.94774 0 1064700 -392.94774 -392.94774 -0.018991031 0.023719607 -0.065499504 -0.015193194 -392.94774 0 1064800 -392.94774 -392.94774 -0.0034925776 -0.00071400897 -0.010171782 0.00040805843 -392.94774 0 1064900 -392.94774 -392.94774 1.8697225e-05 5.6085754e-05 -3.2871457e-05 3.2877377e-05 -392.94774 0 1065000 -392.94774 -392.94774 5.7594406e-09 8.6983745e-09 2.697412e-08 -1.8394173e-08 -392.94774 0 1065015 -392.94774 -392.94774 1.7754672e-07 2.3851385e-07 1.5200265e-07 1.4212367e-07 -392.94774 0 Loop time of 0.51307 on 1 procs for 897 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 = -392.946318905 -392.94773843 -392.94773843 Force two-norm initial, final = 0.439955 3.81272e-10 Force max component initial, final = 0.369745 2.86948e-10 Final line search alpha, max atom move = 1 2.86948e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42273 | 0.42273 | 0.42273 | 0.0 | 82.39 Neigh | 0.02219 | 0.02219 | 0.02219 | 0.0 | 4.32 Comm | 0.017023 | 0.017023 | 0.017023 | 0.0 | 3.32 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.13 Other | | 0.05031 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065015 -392.98594 -392.98594 -102.91137 133.78886 -130.9286 -311.59437 -392.98594 0 1065100 -392.98736 -392.98736 22.257377 -2.3517123 21.980194 47.14365 -392.98736 0 1065200 -392.98738 -392.98738 -0.3163926 0.45022029 -0.56725905 -0.83213905 -392.98738 0 1065300 -392.98738 -392.98738 0.40588756 1.0547887 0.61579768 -0.45292372 -392.98738 0 1065400 -392.98738 -392.98738 -0.026108234 0.18195364 -0.14362376 -0.11665458 -392.98738 0 1065500 -392.98738 -392.98738 0.0021455233 0.018745549 0.007238978 -0.019547957 -392.98738 0 1065576 -392.98738 -392.98738 0.00036852451 0.0015413706 0.0021746068 -0.0026104038 -392.98738 0 Loop time of 0.346867 on 1 procs for 561 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.985941997 -392.987383268 -392.987383268 Force two-norm initial, final = 0.451377 1.10392e-05 Force max component initial, final = 0.374953 3.14157e-06 Final line search alpha, max atom move = 1 3.14157e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26771 | 0.26771 | 0.26771 | 0.0 | 77.18 Neigh | 0.033638 | 0.033638 | 0.033638 | 0.0 | 9.70 Comm | 0.012595 | 0.012595 | 0.012595 | 0.0 | 3.63 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.13 Other | | 0.0324 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 117 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065576 -393.0213 -393.0213 -81.762464 155.41433 -121.61243 -279.08929 -393.0213 0 1065600 -393.02233 -393.02233 -38.374481 -18.298105 -80.220324 -16.605014 -393.02233 0 1065700 -393.02243 -393.02243 1.2909077 0.3582207 2.9049688 0.60953358 -393.02243 0 1065800 -393.02243 -393.02243 0.68747009 1.2526778 0.73970558 0.070026866 -393.02243 0 1065900 -393.02243 -393.02243 0.39141226 0.032630299 -0.3842207 1.5258272 -393.02243 0 1066000 -393.02243 -393.02243 0.008387993 0.027717789 -0.052864343 0.050310533 -393.02243 0 1066100 -393.02243 -393.02243 -9.2648275e-06 1.0994669e-05 -2.6336952e-05 -1.2452199e-05 -393.02243 0 1066200 -393.02243 -393.02243 -2.0490799e-09 3.7482348e-08 -5.4098399e-08 1.0468811e-08 -393.02243 0 1066280 -393.02243 -393.02243 1.6262636e-09 1.0781646e-08 -5.650811e-09 -2.5204363e-10 -393.02243 0 Loop time of 0.448875 on 1 procs for 704 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 = -393.021301373 -393.022431117 -393.022431117 Force two-norm initial, final = 0.42249 1.5843e-11 Force max component initial, final = 0.335779 1.2966e-11 Final line search alpha, max atom move = 1 1.2966e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36451 | 0.36451 | 0.36451 | 0.0 | 81.20 Neigh | 0.015927 | 0.015927 | 0.015927 | 0.0 | 3.55 Comm | 0.014691 | 0.014691 | 0.014691 | 0.0 | 3.27 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.13 Other | | 0.05304 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12440 ave 12440 max 12440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12440 Ave neighs/atom = 107.241 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066280 -393.04666 -393.04666 -40.431678 179.08045 -105.36745 -195.00803 -393.04666 0 1066300 -393.04716 -393.04716 11.13431 34.933671 11.987601 -13.518343 -393.04716 0 1066400 -393.04722 -393.04722 0.54351489 0.51603536 1.4435754 -0.32906607 -393.04722 0 1066500 -393.04722 -393.04722 0.047794296 -0.016197457 0.13434226 0.025238082 -393.04722 0 1066600 -393.04722 -393.04722 0.015564441 0.016339304 0.014962052 0.015391968 -393.04722 0 1066700 -393.04722 -393.04722 -0.0022941077 0.00026185859 -0.001201674 -0.0059425078 -393.04722 0 1066800 -393.04722 -393.04722 -2.7655436e-05 -8.6857917e-05 4.9105262e-05 -4.5213653e-05 -393.04722 0 1066884 -393.04722 -393.04722 -4.2888963e-06 1.714335e-06 -8.8810431e-06 -5.6999806e-06 -393.04722 0 Loop time of 0.436297 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.046660631 -393.047223345 -393.047223345 Force two-norm initial, final = 0.349117 1.46994e-08 Force max component initial, final = 0.234586 1.06845e-08 Final line search alpha, max atom move = 1 1.06845e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35973 | 0.35973 | 0.35973 | 0.0 | 82.45 Neigh | 0.013562 | 0.013562 | 0.013562 | 0.0 | 3.11 Comm | 0.014618 | 0.014618 | 0.014618 | 0.0 | 3.35 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.14 Other | | 0.04765 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066884 -393.05672 -393.05672 -7.9617786 149.36003 -91.522748 -81.72262 -393.05672 0 1066900 -393.05683 -393.05683 9.3795029 37.096885 -1.8608042 -7.097572 -393.05683 0 1067000 -393.05685 -393.05685 0.39343876 0.5007144 0.2931524 0.38644948 -393.05685 0 1067100 -393.05685 -393.05685 -0.11640591 -0.049913694 -0.25594119 -0.043362854 -393.05685 0 1067197 -393.05685 -393.05685 -0.036279872 -0.043109053 0.0037749114 -0.069505473 -393.05685 0 Loop time of 0.206897 on 1 procs for 313 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.056721759 -393.05684549 -393.05684549 Force two-norm initial, final = 0.234122 9.91516e-05 Force max component initial, final = 0.17966 8.36121e-05 Final line search alpha, max atom move = 1 8.36121e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17038 | 0.17038 | 0.17038 | 0.0 | 82.35 Neigh | 0.0074699 | 0.0074699 | 0.0074699 | 0.0 | 3.61 Comm | 0.0070047 | 0.0070047 | 0.0070047 | 0.0 | 3.39 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.14 Other | | 0.02169 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067197 -393.04814 -393.04814 35.107171 115.21857 -71.963506 62.066449 -393.04814 0 1067200 -393.04816 -393.04816 29.217256 25.079501 -3.8894101 66.461677 -393.04816 0 1067300 -393.04825 -393.04825 0.95889275 0.65440697 1.4699609 0.75231036 -393.04825 0 1067400 -393.04825 -393.04825 0.45675149 0.48898254 0.55219551 0.32907643 -393.04825 0 1067500 -393.04825 -393.04825 0.73701911 1.1882337 0.55402006 0.46880352 -393.04825 0 1067600 -393.04825 -393.04825 0.042448237 -0.30105797 -0.50218118 0.93058386 -393.04825 0 1067700 -393.04825 -393.04825 0.065994954 0.019014371 0.078222614 0.10074788 -393.04825 0 1067800 -393.04825 -393.04825 0.00012009821 0.0011143154 -0.00078864959 3.4628863e-05 -393.04825 0 1067900 -393.04825 -393.04825 6.5680107e-06 1.7312028e-05 1.4371873e-05 -1.1979869e-05 -393.04825 0 1067910 -393.04825 -393.04825 -2.9757881e-07 4.2730545e-05 -5.9908055e-05 1.6284774e-05 -393.04825 0 Loop time of 0.489186 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.048137303 -393.048251637 -393.048251637 Force two-norm initial, final = 0.182652 9.25773e-08 Force max component initial, final = 0.13859 7.20728e-08 Final line search alpha, max atom move = 1 7.20728e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41321 | 0.41321 | 0.41321 | 0.0 | 84.47 Neigh | 0.0046062 | 0.0046062 | 0.0046062 | 0.0 | 0.94 Comm | 0.015957 | 0.015957 | 0.015957 | 0.0 | 3.26 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.15 Other | | 0.05453 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13227 ave 13227 max 13227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13227 Ave neighs/atom = 114.026 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067910 -393.01956 -393.01956 82.375633 73.417399 -50.355954 224.06545 -393.01956 0 1068000 -393.02034 -393.02034 -5.2581423 -7.3135004 -3.9245879 -4.5363386 -393.02034 0 1068100 -393.02034 -393.02034 0.37013181 -0.3057418 -0.12289072 1.539028 -393.02034 0 1068200 -393.02034 -393.02034 -0.17866389 -0.62389629 -0.04736643 0.13527104 -393.02034 0 1068300 -393.02034 -393.02034 -0.011712867 0.0056960308 -0.0014712506 -0.03936338 -393.02034 0 1068400 -393.02034 -393.02034 -0.0016831543 -0.0023203258 -0.0014850328 -0.0012441042 -393.02034 0 1068500 -393.02034 -393.02034 -8.7598528e-05 -0.00010699128 0.00030797399 -0.0004637783 -393.02034 0 1068600 -393.02034 -393.02034 -3.5648643e-06 2.1271598e-05 -2.7264382e-05 -4.7018089e-06 -393.02034 0 1068700 -393.02034 -393.02034 1.1939286e-06 9.4269657e-07 1.2429283e-06 1.3961611e-06 -393.02034 0 1068800 -393.02034 -393.02034 -1.827119e-09 -5.3613711e-08 3.4149335e-08 1.3983019e-08 -393.02034 0 1068886 -393.02034 -393.02034 -5.3526633e-09 1.5826748e-08 -1.925966e-08 -1.2625079e-08 -393.02034 0 Loop time of 0.535557 on 1 procs for 976 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.019563428 -393.020341134 -393.020341134 Force two-norm initial, final = 0.303237 3.48693e-11 Force max component initial, final = 0.269529 2.31724e-11 Final line search alpha, max atom move = 1 2.31724e-11 Iterations, force evaluations = 976 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44852 | 0.44852 | 0.44852 | 0.0 | 83.75 Neigh | 0.015401 | 0.015401 | 0.015401 | 0.0 | 2.88 Comm | 0.017684 | 0.017684 | 0.017684 | 0.0 | 3.30 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.12 Other | | 0.05313 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068886 -392.97256 -392.97256 116.44333 6.9132133 -37.125932 379.54272 -392.97256 0 1068900 -392.97422 -392.97422 108.56737 -33.66212 169.48314 189.88108 -392.97422 0 1069000 -392.97447 -392.97447 7.0189697 5.6896804 0.8743047 14.492924 -392.97447 0 1069100 -392.97449 -392.97449 2.9256796 2.7213629 -0.49226486 6.5479406 -392.97449 0 1069200 -392.9745 -392.9745 2.1428105 -0.16579327 2.4401866 4.1540381 -392.9745 0 1069300 -392.97451 -392.97451 1.7981346 -0.28977661 3.4315268 2.2526537 -392.97451 0 1069400 -392.97451 -392.97451 1.2213318 1.952661 -0.2699291 1.9812634 -392.97451 0 1069500 -392.97451 -392.97451 0.47715692 0.18408192 1.0150814 0.23230746 -392.97451 0 1069600 -392.97451 -392.97451 0.35167913 0.23030291 0.39063999 0.43409451 -392.97451 0 1069700 -392.97451 -392.97451 0.14775037 0.11256182 0.39058719 -0.059897888 -392.97451 0 1069800 -392.97451 -392.97451 0.056698452 0.035329853 0.16317627 -0.028410766 -392.97451 0 1069900 -392.97451 -392.97451 0.076035356 0.051263421 0.19117022 -0.014327579 -392.97451 0 1070000 -392.97451 -392.97451 -0.00015042388 0.0011405686 -0.00061857566 -0.0009732646 -392.97451 0 1070100 -392.97451 -392.97451 4.6963338e-05 -0.00015886171 -0.00095407048 0.0012538222 -392.97451 0 1070200 -392.97451 -392.97451 -1.0646584e-06 1.58243e-05 -2.4091953e-05 5.0736776e-06 -392.97451 0 1070300 -392.97451 -392.97451 4.0530285e-07 3.1438482e-07 3.5982125e-07 5.4170248e-07 -392.97451 0 1070387 -392.97451 -392.97451 6.019774e-09 8.6541593e-09 3.5823652e-09 5.8227973e-09 -392.97451 0 Loop time of 0.825285 on 1 procs for 1501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.972559834 -392.974510743 -392.974510743 Force two-norm initial, final = 0.479567 1.40694e-11 Force max component initial, final = 0.45661 1.04145e-11 Final line search alpha, max atom move = 1 1.04145e-11 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68824 | 0.68824 | 0.68824 | 0.0 | 83.39 Neigh | 0.027307 | 0.027307 | 0.027307 | 0.0 | 3.31 Comm | 0.027232 | 0.027232 | 0.027232 | 0.0 | 3.30 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.03 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.14 Other | | 0.08111 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070387 -392.91139 -392.91139 158.37357 -30.517406 -13.551864 519.18997 -392.91139 0 1070400 -392.91417 -392.91417 -43.723847 -81.90343 -62.611975 13.343863 -392.91417 0 1070500 -392.91477 -392.91477 4.1813893 -11.447138 14.553176 9.4381295 -392.91477 0 1070600 -392.91477 -392.91477 0.14260453 0.22774487 0.2085882 -0.0085194818 -392.91477 0 1070700 -392.91477 -392.91477 -0.0070325384 -0.0052555344 -0.0048050436 -0.011037037 -392.91477 0 1070800 -392.91477 -392.91477 2.210405e-06 8.8463343e-06 -4.4825377e-06 2.2674183e-06 -392.91477 0 1070836 -392.91477 -392.91477 1.1337725e-06 9.4357412e-07 1.2492164e-06 1.2085269e-06 -392.91477 0 Loop time of 0.266314 on 1 procs for 449 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 = -392.911394799 -392.914772958 -392.914772958 Force two-norm initial, final = 0.652146 4.4357e-09 Force max component initial, final = 0.624724 1.50352e-09 Final line search alpha, max atom move = 1 1.50352e-09 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20846 | 0.20846 | 0.20846 | 0.0 | 78.27 Neigh | 0.023574 | 0.023574 | 0.023574 | 0.0 | 8.85 Comm | 0.0094166 | 0.0094166 | 0.0094166 | 0.0 | 3.54 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.13 Other | | 0.02445 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070836 -392.84303 -392.84303 200.52769 -34.120426 16.343239 619.36025 -392.84303 0 1070900 -392.84747 -392.84747 -8.8807357 -12.243253 -19.267952 4.8689978 -392.84747 0 1071000 -392.84755 -392.84755 -4.3208161 -5.4868049 -3.9920604 -3.4835831 -392.84755 0 1071100 -392.84757 -392.84757 -4.3756993 -6.443882 -4.6058953 -2.0773205 -392.84757 0 1071200 -392.84759 -392.84759 -4.0860377 -2.9716548 -10.385834 1.0993754 -392.84759 0 1071300 -392.84761 -392.84761 0.087250728 0.24924329 -0.14731645 0.15982535 -392.84761 0 1071400 -392.84761 -392.84761 -0.0021261456 -0.002219932 -0.014332355 0.01017385 -392.84761 0 1071500 -392.84761 -392.84761 -0.0013529897 -0.0038021403 0.0001388266 -0.00039565543 -392.84761 0 1071600 -392.84761 -392.84761 3.5240621e-08 3.0879747e-06 2.4101298e-06 -5.3923827e-06 -392.84761 0 1071647 -392.84761 -392.84761 8.464624e-09 7.9589684e-09 7.2917743e-09 1.0143129e-08 -392.84761 0 Loop time of 0.485663 on 1 procs for 811 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 = -392.843033606 -392.847606581 -392.847606581 Force two-norm initial, final = 0.776388 2.41546e-11 Force max component initial, final = 0.745441 1.22056e-11 Final line search alpha, max atom move = 1 1.22056e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3867 | 0.3867 | 0.3867 | 0.0 | 79.62 Neigh | 0.035587 | 0.035587 | 0.035587 | 0.0 | 7.33 Comm | 0.016839 | 0.016839 | 0.016839 | 0.0 | 3.47 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.12 Other | | 0.04581 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 117 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071647 -392.77432 -392.77432 221.93072 -32.508712 35.475268 662.82561 -392.77432 0 1071700 -392.77914 -392.77914 -27.041025 25.813801 -53.681357 -53.255518 -392.77914 0 1071800 -392.77939 -392.77939 -0.1736166 -0.50997263 0.26610115 -0.27697831 -392.77939 0 1071900 -392.77939 -392.77939 -0.11840685 -0.93793363 0.036429228 0.54628385 -392.77939 0 1072000 -392.77939 -392.77939 0.68652167 -0.14576669 -1.4320135 3.6373452 -392.77939 0 1072100 -392.77939 -392.77939 -0.016255455 -0.012272362 0.049459915 -0.085953919 -392.77939 0 1072200 -392.77939 -392.77939 0.00025042377 -0.0089921408 0.0051453811 0.004598031 -392.77939 0 1072300 -392.77939 -392.77939 -0.00062154891 1.0728016e-05 -0.0011995596 -0.00067581512 -392.77939 0 1072400 -392.77939 -392.77939 7.6083827e-06 2.439632e-05 -8.6935195e-07 -7.0182026e-07 -392.77939 0 1072500 -392.77939 -392.77939 5.5531714e-09 3.8201327e-08 -3.7951611e-08 1.6409799e-08 -392.77939 0 1072502 -392.77939 -392.77939 -3.2007088e-09 -3.6223142e-09 -1.8036501e-09 -4.1761621e-09 -392.77939 0 Loop time of 0.489315 on 1 procs for 855 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.774321993 -392.779391134 -392.779391134 Force two-norm initial, final = 0.830495 1.00368e-11 Force max component initial, final = 0.798012 5.02709e-12 Final line search alpha, max atom move = 1 5.02709e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40073 | 0.40073 | 0.40073 | 0.0 | 81.90 Neigh | 0.024092 | 0.024092 | 0.024092 | 0.0 | 4.92 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 3.37 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.14 Other | | 0.04715 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13182 ave 13182 max 13182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13182 Ave neighs/atom = 113.638 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072502 -392.70991 -392.70991 220.14146 -36.898871 43.805622 653.51764 -392.70991 0 1072600 -392.71471 -392.71471 -19.519635 -24.346461 -25.384745 -8.8277006 -392.71471 0 1072700 -392.71473 -392.71473 0.10535901 0.75267325 0.35689836 -0.79349456 -392.71473 0 1072800 -392.71473 -392.71473 -0.13874934 -0.65969863 0.092030478 0.15142014 -392.71473 0 1072900 -392.71473 -392.71473 -0.060311344 -0.091077945 -0.11983249 0.029976402 -392.71473 0 1073000 -392.71473 -392.71473 0.0098255283 0.020465587 0.0061343049 0.0028766925 -392.71473 0 1073008 -392.71473 -392.71473 -0.0039181178 -0.023238818 0.0026273397 0.0088571252 -392.71473 0 Loop time of 0.31739 on 1 procs for 506 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.709909372 -392.714734515 -392.714734515 Force two-norm initial, final = 0.819118 3.42181e-05 Force max component initial, final = 0.787094 2.8004e-05 Final line search alpha, max atom move = 1 2.8004e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24533 | 0.24533 | 0.24533 | 0.0 | 77.30 Neigh | 0.031044 | 0.031044 | 0.031044 | 0.0 | 9.78 Comm | 0.011386 | 0.011386 | 0.011386 | 0.0 | 3.59 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.12 Other | | 0.02917 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073008 -392.73742 -392.73742 -71.239362 -25.213145 23.14708 -211.65202 -392.73742 0 1073100 -392.73796 -392.73796 -2.4698341 -0.43165216 -6.3707972 -0.60705305 -392.73796 0 1073200 -392.73797 -392.73797 0.69637359 0.74767077 0.37481299 0.966637 -392.73797 0 1073300 -392.73797 -392.73797 0.58766184 1.3078514 0.26868346 0.1864506 -392.73797 0 1073400 -392.73797 -392.73797 0.58398849 1.0180454 0.28302451 0.45089557 -392.73797 0 1073500 -392.73797 -392.73797 0.039951462 0.046193603 -0.083016223 0.15667701 -392.73797 0 1073600 -392.73797 -392.73797 -0.00877718 -0.10974565 0.025349196 0.058064916 -392.73797 0 1073700 -392.73797 -392.73797 -0.0060848127 -0.014501969 -0.0068299107 0.0030774418 -392.73797 0 1073800 -392.73797 -392.73797 -4.3655606e-05 0.0013596025 -0.0014106121 -7.995722e-05 -392.73797 0 1073900 -392.73797 -392.73797 -7.8741516e-07 -1.6774455e-06 -3.4125403e-06 2.7277404e-06 -392.73797 0 1074000 -392.73797 -392.73797 -5.6634928e-08 -3.4381194e-08 -1.2661004e-07 -8.9135466e-09 -392.73797 0 1074002 -392.73797 -392.73797 -6.8460789e-10 -2.6264479e-09 5.7909724e-10 -6.4730162e-12 -392.73797 0 Loop time of 0.562504 on 1 procs for 994 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.737415546 -392.73796811 -392.73796811 Force two-norm initial, final = 0.267256 1.28352e-11 Force max component initial, final = 0.255008 3.16405e-12 Final line search alpha, max atom move = 1 3.16405e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46575 | 0.46575 | 0.46575 | 0.0 | 82.80 Neigh | 0.023204 | 0.023204 | 0.023204 | 0.0 | 4.13 Comm | 0.018518 | 0.018518 | 0.018518 | 0.0 | 3.29 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.04 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.13 Other | | 0.05409 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074002 -392.67601 -392.67601 197.76756 -55.353692 48.112659 600.54372 -392.67601 0 1074100 -392.67995 -392.67995 8.0073422 2.3635265 13.10882 8.54968 -392.67995 0 1074200 -392.67997 -392.67997 -3.034222 -1.6905675 -4.4530815 -2.9590169 -392.67997 0 1074300 -392.67997 -392.67997 0.061850443 0.065563321 0.058516389 0.061471619 -392.67997 0 1074400 -392.67997 -392.67997 0.014001028 0.018227327 0.037774427 -0.01399867 -392.67997 0 1074500 -392.67997 -392.67997 5.6316944e-05 0.00036325932 -5.5048387e-05 -0.0001392601 -392.67997 0 1074600 -392.67997 -392.67997 4.8137087e-06 1.5852476e-05 6.8262844e-06 -8.2376345e-06 -392.67997 0 1074627 -392.67997 -392.67997 -1.0881563e-06 -7.0062142e-07 -2.5900236e-06 2.6176081e-08 -392.67997 0 Loop time of 0.371843 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.676013896 -392.679966827 -392.679966827 Force two-norm initial, final = 0.754243 6.30726e-09 Force max component initial, final = 0.723467 3.12107e-09 Final line search alpha, max atom move = 1 3.12107e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30292 | 0.30292 | 0.30292 | 0.0 | 81.46 Neigh | 0.019959 | 0.019959 | 0.019959 | 0.0 | 5.37 Comm | 0.01263 | 0.01263 | 0.01263 | 0.0 | 3.40 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.13 Other | | 0.03576 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074627 -392.62532 -392.62532 145.6585 -104.22944 34.244418 506.96053 -392.62532 0 1074700 -392.62807 -392.62807 -5.1727241 -3.0497133 -9.5927468 -2.8757121 -392.62807 0 1074800 -392.62812 -392.62812 -1.368795 -0.52404849 -1.800886 -1.7814505 -392.62812 0 1074900 -392.62812 -392.62812 0.52326419 0.77135234 -0.51608533 1.3145256 -392.62812 0 1075000 -392.62812 -392.62812 0.0011010742 -0.0094045095 -0.00030707634 0.013014809 -392.62812 0 1075009 -392.62812 -392.62812 -0.00030239599 -0.0076416751 0.0016034352 0.0051310519 -392.62812 0 Loop time of 0.249351 on 1 procs for 382 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 = -392.625315187 -392.628117834 -392.628117834 Force two-norm initial, final = 0.646424 1.33643e-05 Force max component initial, final = 0.610934 9.2129e-06 Final line search alpha, max atom move = 1 9.2129e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19274 | 0.19274 | 0.19274 | 0.0 | 77.30 Neigh | 0.02352 | 0.02352 | 0.02352 | 0.0 | 9.43 Comm | 0.0089478 | 0.0089478 | 0.0089478 | 0.0 | 3.59 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.12 Other | | 0.02377 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075009 -392.58066 -392.58066 114.52194 -91.724201 21.66944 413.62058 -392.58066 0 1075100 -392.58256 -392.58256 9.6626436 5.6429047 12.177695 11.167331 -392.58256 0 1075200 -392.58258 -392.58258 0.46119524 0.4536751 0.4543865 0.47552411 -392.58258 0 1075300 -392.58258 -392.58258 0.093704903 0.098739764 0.088089046 0.094285898 -392.58258 0 1075400 -392.58258 -392.58258 0.00031376364 0.0015226822 0.0004144376 -0.00099582894 -392.58258 0 1075500 -392.58258 -392.58258 1.9093219e-05 -0.0001043771 0.00042761735 -0.00026596059 -392.58258 0 1075600 -392.58258 -392.58258 8.4735932e-07 8.6489569e-07 7.4351653e-07 9.3366575e-07 -392.58258 0 1075639 -392.58258 -392.58258 3.3021378e-08 6.7768898e-07 -7.6614593e-07 1.8752109e-07 -392.58258 0 Loop time of 0.376012 on 1 procs for 630 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.580659036 -392.582576895 -392.582576895 Force two-norm initial, final = 0.529714 1.26098e-09 Force max component initial, final = 0.498575 9.23654e-10 Final line search alpha, max atom move = 1 9.23654e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30156 | 0.30156 | 0.30156 | 0.0 | 80.20 Neigh | 0.026191 | 0.026191 | 0.026191 | 0.0 | 6.97 Comm | 0.012871 | 0.012871 | 0.012871 | 0.0 | 3.42 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.13 Other | | 0.03482 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075639 -392.54372 -392.54372 96.531412 -46.507761 2.2148295 333.88717 -392.54372 0 1075700 -392.54497 -392.54497 4.5573932 7.0233817 4.835105 1.8136929 -392.54497 0 1075800 -392.54499 -392.54499 0.37936476 0.54731395 0.032407804 0.55837254 -392.54499 0 1075900 -392.54499 -392.54499 0.21385712 0.50498168 0.22963027 -0.09304058 -392.54499 0 1076000 -392.54499 -392.54499 0.00031965924 0.022063651 -0.029121773 0.0080170991 -392.54499 0 1076100 -392.54499 -392.54499 0.00013578541 0.00012346225 0.00011901297 0.000164881 -392.54499 0 1076200 -392.54499 -392.54499 5.828167e-07 -7.2727889e-06 -8.2543877e-06 1.7275627e-05 -392.54499 0 1076204 -392.54499 -392.54499 2.4142058e-08 2.5299422e-07 7.4079077e-08 -2.5464712e-07 -392.54499 0 Loop time of 0.357488 on 1 procs for 565 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 = -392.543717488 -392.544992572 -392.544992572 Force two-norm initial, final = 0.421843 2.62719e-09 Force max component initial, final = 0.402545 5.99453e-10 Final line search alpha, max atom move = 1 5.99453e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29432 | 0.29432 | 0.29432 | 0.0 | 82.33 Neigh | 0.015316 | 0.015316 | 0.015316 | 0.0 | 4.28 Comm | 0.011617 | 0.011617 | 0.011617 | 0.0 | 3.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.12 Other | | 0.03569 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076204 -392.51592 -392.51592 77.366526 -13.357945 -10.260047 255.71757 -392.51592 0 1076300 -392.51667 -392.51667 -0.27213931 -0.23698284 -0.051330016 -0.52810507 -392.51667 0 1076400 -392.51667 -392.51667 -0.21231801 -0.20539011 -0.23108965 -0.20047428 -392.51667 0 1076500 -392.51667 -392.51667 -0.003038482 -0.024319527 0.016304676 -0.0011005952 -392.51667 0 1076600 -392.51667 -392.51667 -0.0003763257 0.0011236884 -0.00096319512 -0.0012894704 -392.51667 0 1076700 -392.51667 -392.51667 -7.0958127e-06 -6.7336879e-06 -6.2933369e-06 -8.2604134e-06 -392.51667 0 1076800 -392.51667 -392.51667 8.130918e-09 -7.3292099e-09 2.6077966e-08 5.6439975e-09 -392.51667 0 1076826 -392.51667 -392.51667 1.0558394e-09 5.557067e-09 -1.2235696e-09 -1.1659791e-09 -392.51667 0 Loop time of 0.363215 on 1 procs for 622 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.515920371 -392.516672942 -392.516672942 Force two-norm initial, final = 0.320734 1.3858e-11 Force max component initial, final = 0.308354 6.70196e-12 Final line search alpha, max atom move = 1 6.70196e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29883 | 0.29883 | 0.29883 | 0.0 | 82.27 Neigh | 0.016792 | 0.016792 | 0.016792 | 0.0 | 4.62 Comm | 0.012068 | 0.012068 | 0.012068 | 0.0 | 3.32 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.13 Other | | 0.03495 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076826 -392.49777 -392.49777 53.788729 -1.3126896 -12.075699 174.75457 -392.49777 0 1076900 -392.49811 -392.49811 -0.19527622 2.0195256 -1.3711185 -1.2342358 -392.49811 0 1077000 -392.49812 -392.49812 0.33941248 0.17345546 0.59182538 0.25295659 -392.49812 0 1077100 -392.49812 -392.49812 0.073810953 0.090223718 0.079474958 0.051734184 -392.49812 0 1077200 -392.49812 -392.49812 0.0036516345 -0.04791857 0.059823102 -0.00094962915 -392.49812 0 1077300 -392.49812 -392.49812 -1.0556467e-05 0.00016854786 2.2296471e-05 -0.00022251373 -392.49812 0 1077400 -392.49812 -392.49812 -7.2578952e-07 2.9767811e-07 -7.4738148e-07 -1.7276652e-06 -392.49812 0 1077484 -392.49812 -392.49812 1.0641713e-07 7.3985689e-08 1.4869946e-07 9.6566238e-08 -392.49812 0 Loop time of 0.376554 on 1 procs for 658 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 = -392.497768647 -392.498116878 -392.498116878 Force two-norm initial, final = 0.218912 3.0922e-10 Force max component initial, final = 0.210756 1.79356e-10 Final line search alpha, max atom move = 1 1.79356e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31082 | 0.31082 | 0.31082 | 0.0 | 82.54 Neigh | 0.016521 | 0.016521 | 0.016521 | 0.0 | 4.39 Comm | 0.012325 | 0.012325 | 0.012325 | 0.0 | 3.27 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.12 Other | | 0.03633 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077484 -392.48898 -392.48898 25.587089 -5.791579 -8.2736852 90.826531 -392.48898 0 1077500 -392.48906 -392.48906 8.2672784 13.681241 15.892319 -4.7717247 -392.48906 0 1077600 -392.48907 -392.48907 -0.72589765 -0.55273899 -0.59373746 -1.0312165 -392.48907 0 1077700 -392.48907 -392.48907 0.53204874 0.92655534 0.55041843 0.11917244 -392.48907 0 1077800 -392.48907 -392.48907 -0.074688997 0.14248636 -0.078918449 -0.2876349 -392.48907 0 1077900 -392.48907 -392.48907 -0.00025607993 0.0010526928 -0.0024594162 0.00063848359 -392.48907 0 1078000 -392.48907 -392.48907 1.0214273e-05 -0.00025667493 0.00026775247 1.956528e-05 -392.48907 0 1078100 -392.48907 -392.48907 3.4211011e-08 8.1281756e-09 5.0546663e-08 4.3958195e-08 -392.48907 0 1078200 -392.48907 -392.48907 1.9035275e-08 3.5842644e-09 3.5562655e-08 1.7958904e-08 -392.48907 0 1078217 -392.48907 -392.48907 -1.5674962e-09 -1.9702803e-09 -1.1436915e-09 -1.5885167e-09 -392.48907 0 Loop time of 0.40815 on 1 procs for 733 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 = -392.488978624 -392.489069417 -392.489069417 Force two-norm initial, final = 0.113813 5.8233e-12 Force max component initial, final = 0.109549 2.37654e-12 Final line search alpha, max atom move = 1 2.37654e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34738 | 0.34738 | 0.34738 | 0.0 | 85.11 Neigh | 0.0070026 | 0.0070026 | 0.0070026 | 0.0 | 1.72 Comm | 0.01292 | 0.01292 | 0.01292 | 0.0 | 3.17 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.14 Other | | 0.04016 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078217 -392.48908 -392.48908 3.8133523 2.6534481 -2.3408471 11.127456 -392.48908 0 1078300 -392.48908 -392.48908 0.055787205 -0.43464203 0.34198657 0.26001707 -392.48908 0 1078400 -392.48908 -392.48908 0.081927364 0.11043003 0.067454918 0.067897142 -392.48908 0 1078407 -392.48908 -392.48908 -0.0146351 0.0025471629 -0.015910932 -0.03054153 -392.48908 0 Loop time of 0.127377 on 1 procs for 190 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 = -392.489077695 -392.489083034 -392.489083034 Force two-norm initial, final = 0.0158048 4.42709e-05 Force max component initial, final = 0.0134218 3.68387e-05 Final line search alpha, max atom move = 1 3.68387e-05 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10722 | 0.10722 | 0.10722 | 0.0 | 84.17 Neigh | 0.0023453 | 0.0023453 | 0.0023453 | 0.0 | 1.84 Comm | 0.0049331 | 0.0049331 | 0.0049331 | 0.0 | 3.87 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.03 Modify | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.13 Other | | 0.01269 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13122 ave 13122 max 13122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13122 Ave neighs/atom = 113.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078407 -392.49816 -392.49816 -19.281975 8.6875489 3.4274261 -69.960899 -392.49816 0 1078500 -392.49825 -392.49825 0.29873717 0.26175116 0.41069703 0.22376333 -392.49825 0 1078600 -392.49825 -392.49825 1.0374806 1.5740733 0.75997436 0.77839419 -392.49825 0 1078700 -392.49825 -392.49825 0.059942903 0.082125025 -0.090893795 0.18859748 -392.49825 0 1078800 -392.49825 -392.49825 -0.020030159 -0.017078996 -0.028326638 -0.014684842 -392.49825 0 1078900 -392.49825 -392.49825 1.8329716e-05 -7.1850593e-05 0.00015215512 -2.5315383e-05 -392.49825 0 1078925 -392.49825 -392.49825 2.6369916e-05 -0.00011883709 0.00014797048 4.9976357e-05 -392.49825 0 Loop time of 0.298339 on 1 procs for 518 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.498164527 -392.498248578 -392.498248578 Force two-norm initial, final = 0.0899159 4.25236e-07 Force max component initial, final = 0.0843865 1.78473e-07 Final line search alpha, max atom move = 1 1.78473e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25228 | 0.25228 | 0.25228 | 0.0 | 84.56 Neigh | 0.0059254 | 0.0059254 | 0.0059254 | 0.0 | 1.99 Comm | 0.010021 | 0.010021 | 0.010021 | 0.0 | 3.36 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.12 Other | | 0.02966 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078925 -392.5168 -392.5168 -47.813482 4.7795222 6.9160575 -155.13603 -392.5168 0 1079000 -392.51714 -392.51714 -0.52766427 1.76518 -1.1972312 -2.1509416 -392.51714 0 1079100 -392.51715 -392.51715 0.16458752 0.0089809487 0.21152126 0.27326035 -392.51715 0 1079200 -392.51715 -392.51715 0.13511994 0.11485233 0.33902071 -0.048513239 -392.51715 0 1079300 -392.51715 -392.51715 0.066744977 0.080365411 0.064575037 0.055294481 -392.51715 0 1079400 -392.51715 -392.51715 0.00010132723 0.00014047617 0.00014051872 2.2986799e-05 -392.51715 0 1079500 -392.51715 -392.51715 2.5517432e-05 1.3133507e-05 2.4090719e-05 3.9328069e-05 -392.51715 0 1079545 -392.51715 -392.51715 -6.0236291e-07 -8.2989277e-07 -6.8698372e-07 -2.9021225e-07 -392.51715 0 Loop time of 0.369214 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.516801319 -392.517145666 -392.517145666 Force two-norm initial, final = 0.195754 1.35096e-09 Force max component initial, final = 0.187116 1.00087e-09 Final line search alpha, max atom move = 1 1.00087e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30516 | 0.30516 | 0.30516 | 0.0 | 82.65 Neigh | 0.015678 | 0.015678 | 0.015678 | 0.0 | 4.25 Comm | 0.012099 | 0.012099 | 0.012099 | 0.0 | 3.28 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.13 Other | | 0.03569 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079545 -392.54532 -392.54532 -71.330441 17.673742 4.9448682 -236.60993 -392.54532 0 1079600 -392.54606 -392.54606 -2.39836 -4.0246842 -6.4006402 3.2302443 -392.54606 0 1079700 -392.54609 -392.54609 -0.084779992 -0.18318644 0.51359562 -0.58474916 -392.54609 0 1079800 -392.54609 -392.54609 0.005760175 0.25075102 -0.11645789 -0.11701261 -392.54609 0 1079900 -392.54609 -392.54609 1.3095378 1.2775098 1.1669069 1.4841967 -392.54609 0 1080000 -392.54609 -392.54609 -0.0050574359 0.027138901 -0.010232456 -0.032078753 -392.54609 0 1080092 -392.54609 -392.54609 -0.00086770919 0.0052767754 0.017550901 -0.025430804 -392.54609 0 Loop time of 0.329752 on 1 procs for 547 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 = -392.545321087 -392.546087274 -392.546087274 Force two-norm initial, final = 0.297981 3.82477e-05 Force max component initial, final = 0.285357 3.06714e-05 Final line search alpha, max atom move = 1 3.06714e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26527 | 0.26527 | 0.26527 | 0.0 | 80.45 Neigh | 0.021976 | 0.021976 | 0.021976 | 0.0 | 6.66 Comm | 0.01117 | 0.01117 | 0.01117 | 0.0 | 3.39 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.13 Other | | 0.03083 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080092 -392.58332 -392.58332 -89.383697 50.807847 -6.8186443 -312.14029 -392.58332 0 1080100 -392.58426 -392.58426 5.4215365 23.176673 -18.101256 11.189193 -392.58426 0 1080200 -392.58464 -392.58464 -1.0721261 -1.1855409 1.3600621 -3.3908995 -392.58464 0 1080300 -392.58464 -392.58464 -0.74936578 0.13748686 -1.4693899 -0.91619425 -392.58464 0 1080400 -392.58464 -392.58464 -0.28802068 -0.53693772 -0.3753536 0.048229285 -392.58464 0 1080500 -392.58464 -392.58464 -0.045127407 0.0073524615 -0.094479565 -0.048255118 -392.58464 0 1080600 -392.58464 -392.58464 -0.011534057 -0.020541118 -0.0039319689 -0.010129084 -392.58464 0 1080700 -392.58464 -392.58464 -0.0009551633 -0.0015918197 -0.0022123903 0.00093872002 -392.58464 0 1080800 -392.58464 -392.58464 -1.1970347e-07 -0.00014572483 -0.00012524648 0.0002706122 -392.58464 0 1080853 -392.58464 -392.58464 4.3223364e-09 2.9146371e-09 1.3876663e-08 -3.8242912e-09 -392.58464 0 Loop time of 0.491228 on 1 procs for 761 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.583320648 -392.584637547 -392.584637547 Force two-norm initial, final = 0.396147 2.27792e-10 Force max component initial, final = 0.376393 6.77131e-11 Final line search alpha, max atom move = 1 6.77131e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40808 | 0.40808 | 0.40808 | 0.0 | 83.07 Neigh | 0.016675 | 0.016675 | 0.016675 | 0.0 | 3.39 Comm | 0.015905 | 0.015905 | 0.015905 | 0.0 | 3.24 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.14 Other | | 0.04974 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080853 -392.62958 -392.62958 -103.53906 94.521828 -25.519785 -379.61921 -392.62958 0 1080900 -392.63146 -392.63146 -14.848327 -18.843458 -4.3941585 -21.307365 -392.63146 0 1081000 -392.63153 -392.63153 -1.2415455 2.1332675 -4.0460097 -1.8118943 -392.63153 0 1081100 -392.63153 -392.63153 -1.7012079 -1.2223751 -1.3627763 -2.5184725 -392.63153 0 1081200 -392.63153 -392.63153 -0.25406857 -0.47592354 -0.58203443 0.29575227 -392.63153 0 1081300 -392.63153 -392.63153 -0.095141171 -0.072366568 -0.18539133 -0.027665619 -392.63153 0 1081400 -392.63153 -392.63153 0.0050833428 0.018142476 0.0071402314 -0.010032679 -392.63153 0 1081500 -392.63153 -392.63153 0.0043482714 0.0056606451 0.0084999091 -0.0011157399 -392.63153 0 1081600 -392.63153 -392.63153 -0.005576663 -0.006968334 -0.0044122919 -0.0053493632 -392.63153 0 1081620 -392.63153 -392.63153 -0.0031520128 -0.0058210609 -0.00093188472 -0.0027030926 -392.63153 0 Loop time of 0.536914 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.62957882 -392.631533768 -392.631533768 Force two-norm initial, final = 0.489757 7.83913e-06 Force max component initial, final = 0.457676 7.01531e-06 Final line search alpha, max atom move = 1 7.01531e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43132 | 0.43132 | 0.43132 | 0.0 | 80.33 Neigh | 0.032544 | 0.032544 | 0.032544 | 0.0 | 6.06 Comm | 0.018524 | 0.018524 | 0.018524 | 0.0 | 3.45 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.13 Other | | 0.05367 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081620 -392.6824 -392.6824 -125.29015 103.688 -36.615379 -442.94308 -392.6824 0 1081700 -392.68506 -392.68506 -2.2419565 -4.8094535 -4.4674256 2.5510097 -392.68506 0 1081800 -392.68508 -392.68508 -0.13027261 2.1213709 1.5713155 -4.0835043 -392.68508 0 1081900 -392.68508 -392.68508 -0.8191824 -0.84452463 -0.2330721 -1.3799505 -392.68508 0 1082000 -392.68508 -392.68508 -0.0020644849 -0.044876787 0.034452025 0.0042313075 -392.68508 0 1082100 -392.68508 -392.68508 0.038667686 0.022235689 0.045302137 0.048465232 -392.68508 0 1082146 -392.68508 -392.68508 0.00078411655 0.0041710772 0.00086543451 -0.002684162 -392.68508 0 Loop time of 0.311472 on 1 procs for 526 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.682397658 -392.685080395 -392.685080395 Force two-norm initial, final = 0.569906 1.08733e-05 Force max component initial, final = 0.533902 5.02533e-06 Final line search alpha, max atom move = 1 5.02533e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25133 | 0.25133 | 0.25133 | 0.0 | 80.69 Neigh | 0.020589 | 0.020589 | 0.020589 | 0.0 | 6.61 Comm | 0.010444 | 0.010444 | 0.010444 | 0.0 | 3.35 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.14 Other | | 0.02858 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13161 ave 13161 max 13161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13161 Ave neighs/atom = 113.457 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082146 -392.74142 -392.74142 -173.10171 49.703015 -48.049971 -520.95817 -392.74142 0 1082200 -392.74493 -392.74493 29.407296 58.531374 9.0670638 20.62345 -392.74493 0 1082300 -392.74507 -392.74507 -0.12523044 -0.39714341 -0.21596023 0.23741232 -392.74507 0 1082400 -392.74507 -392.74507 -0.36599495 -0.50932847 -0.15142354 -0.43723283 -392.74507 0 1082500 -392.74507 -392.74507 0.061206556 0.05966608 0.067094016 0.056859572 -392.74507 0 1082600 -392.74507 -392.74507 0.00051108168 -0.0047377361 0.0069554004 -0.00068441921 -392.74507 0 1082700 -392.74507 -392.74507 0.00058558933 0.00076310716 0.00054795004 0.0004457108 -392.74507 0 1082800 -392.74507 -392.74507 -8.8250372e-07 2.0641951e-05 -2.6320023e-05 3.030561e-06 -392.74507 0 1082900 -392.74507 -392.74507 -1.1606119e-07 9.334921e-07 -1.2872951e-06 5.6194568e-09 -392.74507 0 1082962 -392.74507 -392.74507 -2.9890147e-08 -5.5505465e-08 3.2507132e-08 -6.6672108e-08 -392.74507 0 Loop time of 0.481197 on 1 procs for 816 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.741416975 -392.74507299 -392.74507299 Force two-norm initial, final = 0.656374 1.12214e-10 Force max component initial, final = 0.627772 8.03519e-11 Final line search alpha, max atom move = 1 8.03519e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39877 | 0.39877 | 0.39877 | 0.0 | 82.87 Neigh | 0.019754 | 0.019754 | 0.019754 | 0.0 | 4.11 Comm | 0.015677 | 0.015677 | 0.015677 | 0.0 | 3.26 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.13 Other | | 0.04623 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082962 -392.80654 -392.80654 -198.17094 30.185511 -48.373339 -576.32498 -392.80654 0 1083000 -392.81058 -392.81058 99.427627 13.438578 120.10667 164.73763 -392.81058 0 1083100 -392.81086 -392.81086 -3.4868199 -3.6444871 1.4552597 -8.2712324 -392.81086 0 1083200 -392.81087 -392.81087 -0.58400216 -2.5320301 -1.0064033 1.786427 -392.81087 0 1083300 -392.81087 -392.81087 0.25456696 0.0041892535 0.19827348 0.56123816 -392.81087 0 1083400 -392.81087 -392.81087 -0.017401226 0.0095022562 -0.043666538 -0.018039395 -392.81087 0 1083500 -392.81087 -392.81087 0.009940375 0.0062542028 0.014958462 0.0086084606 -392.81087 0 1083600 -392.81087 -392.81087 0.001490772 -0.0017067043 0.00035505617 0.0058239642 -392.81087 0 1083700 -392.81087 -392.81087 6.9256253e-05 0.00030319179 -0.00018201228 8.6589258e-05 -392.81087 0 1083800 -392.81087 -392.81087 4.3569526e-08 5.5505889e-08 3.9262007e-08 3.5940683e-08 -392.81087 0 1083852 -392.81087 -392.81087 -1.6125555e-10 6.5622181e-09 -1.1466866e-08 4.4208809e-09 -392.81087 0 Loop time of 0.55469 on 1 procs for 890 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.806544568 -392.810872898 -392.810872898 Force two-norm initial, final = 0.722253 1.87505e-11 Force max component initial, final = 0.694258 1.38087e-11 Final line search alpha, max atom move = 1 1.38087e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45516 | 0.45516 | 0.45516 | 0.0 | 82.06 Neigh | 0.026684 | 0.026684 | 0.026684 | 0.0 | 4.81 Comm | 0.018342 | 0.018342 | 0.018342 | 0.0 | 3.31 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.12 Other | | 0.05368 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083852 -392.87504 -392.87504 -197.66754 30.089348 -36.280974 -586.81098 -392.87504 0 1083900 -392.87922 -392.87922 21.238182 40.680639 -4.1416429 27.175551 -392.87922 0 1084000 -392.8794 -392.8794 3.6680125 4.1518565 3.3026445 3.5495364 -392.8794 0 1084100 -392.87941 -392.87941 -0.24877834 -1.4636216 -0.11257969 0.82986629 -392.87941 0 1084200 -392.87941 -392.87941 0.021503623 0.034522308 0.044642943 -0.014654383 -392.87941 0 1084300 -392.87941 -392.87941 0.0096486792 0.0061983397 0.0098252241 0.012922474 -392.87941 0 1084334 -392.87941 -392.87941 0.00030890604 0.00019045604 -7.3437375e-05 0.00080969946 -392.87941 0 Loop time of 0.388087 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 = -392.875040719 -392.879405993 -392.879405993 Force two-norm initial, final = 0.733656 1.01301e-06 Force max component initial, final = 0.706632 9.75205e-07 Final line search alpha, max atom move = 1 9.75205e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29545 | 0.29545 | 0.29545 | 0.0 | 76.13 Neigh | 0.039821 | 0.039821 | 0.039821 | 0.0 | 10.26 Comm | 0.014014 | 0.014014 | 0.014014 | 0.0 | 3.61 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.12 Other | | 0.03825 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084334 -392.94147 -392.94147 -172.12785 38.550724 -14.216407 -540.71787 -392.94147 0 1084400 -392.94495 -392.94495 4.1926462 -1.8895219 19.306947 -4.839487 -392.94495 0 1084500 -392.9451 -392.9451 -1.1211776 0.15096994 3.9736693 -7.4881722 -392.9451 0 1084600 -392.94511 -392.94511 -1.0855965 0.63648419 -1.9001475 -1.9931263 -392.94511 0 1084700 -392.94511 -392.94511 0.099329584 0.061401483 0.047628877 0.18895839 -392.94511 0 1084800 -392.94511 -392.94511 0.0034880352 0.0073068624 0.0025178609 0.00063938227 -392.94511 0 1084900 -392.94511 -392.94511 0.0010390047 -0.00055976234 0.00017544861 0.0035013279 -392.94511 0 1085000 -392.94511 -392.94511 0.00022858698 -0.00017645206 0.00088203853 -1.9825546e-05 -392.94511 0 1085100 -392.94511 -392.94511 -6.6829725e-07 -8.0206851e-07 -6.7390997e-07 -5.2891327e-07 -392.94511 0 1085139 -392.94511 -392.94511 -4.3395199e-09 1.1964413e-08 -7.4492861e-09 -1.7533687e-08 -392.94511 0 Loop time of 0.58895 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.941466484 -392.945107853 -392.945107853 Force two-norm initial, final = 0.675917 2.91549e-11 Force max component initial, final = 0.650905 2.1111e-11 Final line search alpha, max atom move = 1 2.1111e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47371 | 0.47371 | 0.47371 | 0.0 | 80.43 Neigh | 0.032972 | 0.032972 | 0.032972 | 0.0 | 5.60 Comm | 0.020034 | 0.020034 | 0.020034 | 0.0 | 3.40 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.04 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.13 Other | | 0.06125 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085139 -392.99845 -392.99845 -130.51411 36.423895 11.631357 -439.59757 -392.99845 0 1085200 -393.00071 -393.00071 30.527698 49.179625 48.239432 -5.8359635 -393.00071 0 1085300 -393.00084 -393.00084 -1.6934592 0.051577104 3.0224999 -8.1544547 -393.00084 0 1085400 -393.00084 -393.00084 0.95207941 1.4565544 0.6556219 0.74406193 -393.00084 0 1085500 -393.00085 -393.00085 1.0860344 1.2738494 2.2747422 -0.29048842 -393.00085 0 1085600 -393.00085 -393.00085 -0.01162077 -0.041850949 0.038472894 -0.031484255 -393.00085 0 1085700 -393.00085 -393.00085 -0.0025984711 -0.00088312908 -0.00025197084 -0.0066603135 -393.00085 0 1085800 -393.00085 -393.00085 -0.00040224107 6.6953339e-05 -0.0013024777 2.8801117e-05 -393.00085 0 1085834 -393.00085 -393.00085 -0.0065040496 0.0012200798 -0.01097742 -0.009754808 -393.00085 0 Loop time of 0.521911 on 1 procs for 695 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 = -392.998445046 -393.000845578 -393.000845578 Force two-norm initial, final = 0.550596 1.81494e-05 Force max component initial, final = 0.529033 1.3208e-05 Final line search alpha, max atom move = 1 1.3208e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41725 | 0.41725 | 0.41725 | 0.0 | 79.95 Neigh | 0.032232 | 0.032232 | 0.032232 | 0.0 | 6.18 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 3.42 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.13 Other | | 0.05379 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085834 -393.03912 -393.03912 -93.525355 -7.5672725 29.689464 -302.69826 -393.03912 0 1085900 -393.04028 -393.04028 1.2221378 -15.703176 9.4930818 9.8765082 -393.04028 0 1086000 -393.04029 -393.04029 0.68450708 0.81728218 0.28352217 0.95271688 -393.04029 0 1086100 -393.04029 -393.04029 0.78585643 0.928724 0.1282051 1.3006402 -393.04029 0 1086200 -393.04029 -393.04029 -0.279645 -0.1740991 -0.33779037 -0.32704553 -393.04029 0 1086300 -393.04029 -393.04029 0.035543876 0.025420601 -0.06452075 0.14573178 -393.04029 0 1086400 -393.04029 -393.04029 4.6098391e-06 0.00019055112 -9.9049909e-05 -7.7671698e-05 -393.04029 0 1086463 -393.04029 -393.04029 2.021145e-05 -3.7174267e-05 0.00013331549 -3.5506877e-05 -393.04029 0 Loop time of 0.637759 on 1 procs for 629 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.03911919 -393.040290278 -393.040290278 Force two-norm initial, final = 0.380633 1.73039e-07 Force max component initial, final = 0.364212 1.6038e-07 Final line search alpha, max atom move = 1 1.6038e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52675 | 0.52675 | 0.52675 | 0.0 | 82.59 Neigh | 0.015728 | 0.015728 | 0.015728 | 0.0 | 2.47 Comm | 0.028432 | 0.028432 | 0.028432 | 0.0 | 4.46 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.11 Other | | 0.06605 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086463 -393.05975 -393.05975 -55.071954 -67.404375 42.761548 -140.57303 -393.05975 0 1086500 -393.06004 -393.06004 9.2500768 -4.6235834 21.377908 10.995906 -393.06004 0 1086600 -393.06005 -393.06005 1.1980812 4.7146586 1.7917783 -2.9121933 -393.06005 0 1086700 -393.06006 -393.06006 1.0598791 2.933862 -0.64353353 0.88930878 -393.06006 0 1086800 -393.06006 -393.06006 -0.63379295 -1.0807075 -0.79826655 -0.022404761 -393.06006 0 1086900 -393.06006 -393.06006 0.0018144997 0.0013324823 0.0010379994 0.0030730175 -393.06006 0 1087000 -393.06006 -393.06006 0.003561587 0.0048195009 0.0025611098 0.0033041503 -393.06006 0 1087100 -393.06006 -393.06006 0.00021182402 0.00024157999 0.00016266681 0.00023122526 -393.06006 0 1087200 -393.06006 -393.06006 1.5986389e-05 1.5884092e-05 1.6059522e-05 1.6015554e-05 -393.06006 0 1087300 -393.06006 -393.06006 1.1223026e-08 1.1548567e-08 5.3776188e-09 1.6742894e-08 -393.06006 0 1087310 -393.06006 -393.06006 1.4737382e-08 2.9599894e-08 7.5769341e-08 -6.1157089e-08 -393.06006 0 Loop time of 0.628271 on 1 procs for 847 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 = -393.059749306 -393.060056161 -393.060056161 Force two-norm initial, final = 0.20212 1.22832e-10 Force max component initial, final = 0.169118 9.11415e-11 Final line search alpha, max atom move = 1 9.11415e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51565 | 0.51565 | 0.51565 | 0.0 | 82.07 Neigh | 0.020211 | 0.020211 | 0.020211 | 0.0 | 3.22 Comm | 0.02686 | 0.02686 | 0.02686 | 0.0 | 4.28 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.14 Other | | 0.06451 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087310 -393.05937 -393.05937 -3.4514172 -107.15202 63.528084 33.269689 -393.05937 0 1087400 -393.05942 -393.05942 0.44641467 0.67769447 0.46718184 0.19436769 -393.05942 0 1087500 -393.05942 -393.05942 0.32308905 0.73506631 -0.05423121 0.28843205 -393.05942 0 1087600 -393.05942 -393.05942 0.10094551 0.05793668 0.077539967 0.1673599 -393.05942 0 1087700 -393.05942 -393.05942 -0.003349509 -0.0028367642 0.072146147 -0.07935791 -393.05942 0 1087800 -393.05942 -393.05942 0.091115959 -0.037130758 0.10745697 0.20302166 -393.05942 0 1087825 -393.05942 -393.05942 -0.058524839 -0.05451706 -0.082263442 -0.038794014 -393.05942 0 Loop time of 0.358587 on 1 procs for 515 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 = -393.059370062 -393.0594164 -393.0594164 Force two-norm initial, final = 0.155995 0.000141994 Force max component initial, final = 0.128901 9.89496e-05 Final line search alpha, max atom move = 1 9.89496e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30211 | 0.30211 | 0.30211 | 0.0 | 84.25 Neigh | 0.0059693 | 0.0059693 | 0.0059693 | 0.0 | 1.66 Comm | 0.011631 | 0.011631 | 0.011631 | 0.0 | 3.24 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.14 Other | | 0.03828 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087825 -393.03998 -393.03998 32.60289 -156.06576 78.64855 175.22588 -393.03998 0 1087900 -393.04034 -393.04034 -0.24784186 0.021425038 -0.87566804 0.11071743 -393.04034 0 1088000 -393.04035 -393.04035 -0.44425533 -0.64901904 -0.48958608 -0.19416087 -393.04035 0 1088100 -393.04035 -393.04035 -0.28664239 -0.49162831 -0.33627605 -0.032022793 -393.04035 0 1088200 -393.04035 -393.04035 0.00043109213 -0.0063553173 -0.044079401 0.051727995 -393.04035 0 1088300 -393.04035 -393.04035 0.00030341385 0.00026459938 0.00037577091 0.00026987128 -393.04035 0 1088400 -393.04035 -393.04035 7.2446775e-06 1.1348466e-05 7.3362649e-06 3.049302e-06 -393.04035 0 1088500 -393.04035 -393.04035 -3.2787808e-08 3.8273559e-08 -1.0063058e-07 -3.6006398e-08 -393.04035 0 1088600 -393.04035 -393.04035 -1.1432895e-08 1.4147564e-08 -3.9767839e-08 -8.6784101e-09 -393.04035 0 1088603 -393.04035 -393.04035 1.0109311e-08 3.8827091e-09 2.212206e-08 4.3231636e-09 -393.04035 0 Loop time of 0.601238 on 1 procs for 778 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.039983332 -393.040347532 -393.040347532 Force two-norm initial, final = 0.302809 2.91805e-11 Force max component initial, final = 0.210792 2.66098e-11 Final line search alpha, max atom move = 1 2.66098e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50145 | 0.50145 | 0.50145 | 0.0 | 83.40 Neigh | 0.0094602 | 0.0094602 | 0.0094602 | 0.0 | 1.57 Comm | 0.026688 | 0.026688 | 0.026688 | 0.0 | 4.44 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.13 Other | | 0.06269 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088603 -393.00578 -393.00578 66.538634 -176.61501 93.906592 282.32432 -393.00578 0 1088700 -393.00674 -393.00674 -12.814082 -12.263657 -16.473539 -9.7050502 -393.00674 0 1088800 -393.00674 -393.00674 0.32419221 -0.046094205 0.42347776 0.59519309 -393.00674 0 1088900 -393.00674 -393.00674 0.035810722 -0.43301363 0.13368915 0.40675664 -393.00674 0 1089000 -393.00674 -393.00674 -0.059655531 -0.041872354 -0.092121942 -0.044972298 -393.00674 0 1089100 -393.00674 -393.00674 0.00019682053 -0.00054992173 -0.00036362408 0.0015040074 -393.00674 0 1089200 -393.00674 -393.00674 -9.4449417e-05 0.00015084666 -0.00055201738 0.00011782247 -393.00674 0 1089300 -393.00674 -393.00674 9.5806157e-07 1.0374315e-06 9.4967262e-07 8.8708058e-07 -393.00674 0 1089397 -393.00674 -393.00674 -7.9600268e-09 -1.6685313e-08 -2.5508192e-08 1.8313425e-08 -393.00674 0 Loop time of 0.649399 on 1 procs for 794 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 = -393.005783124 -393.006740129 -393.006740129 Force two-norm initial, final = 0.426768 4.49792e-11 Force max component initial, final = 0.339642 3.06855e-11 Final line search alpha, max atom move = 1 3.06855e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5359 | 0.5359 | 0.5359 | 0.0 | 82.52 Neigh | 0.019879 | 0.019879 | 0.019879 | 0.0 | 3.06 Comm | 0.019637 | 0.019637 | 0.019637 | 0.0 | 3.02 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.12 Other | | 0.07306 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089397 -392.96291 -392.96291 107.38028 -149.09498 111.15155 360.08429 -392.96291 0 1089400 -392.96309 -392.96309 109.71214 82.14273 -7.5216636 254.51536 -392.96309 0 1089500 -392.96446 -392.96446 -0.11706957 1.2549728 0.90412162 -2.5103031 -392.96446 0 1089600 -392.96447 -392.96447 0.55374539 1.179566 0.3027022 0.17896799 -392.96447 0 1089700 -392.96447 -392.96447 -0.0033529695 -0.050693369 0.029084606 0.011549855 -392.96447 0 1089800 -392.96447 -392.96447 -0.00016043794 0.0020775332 -0.0043052664 0.0017464194 -392.96447 0 1089900 -392.96447 -392.96447 -1.626394e-05 -3.5457268e-05 -8.0177536e-05 6.6842982e-05 -392.96447 0 1090000 -392.96447 -392.96447 -1.6106903e-06 -1.3565398e-06 -2.2787607e-06 -1.1967703e-06 -392.96447 0 1090081 -392.96447 -392.96447 -4.4018968e-07 -5.6037119e-07 -3.2058179e-07 -4.3961607e-07 -392.96447 0 Loop time of 0.504479 on 1 procs for 684 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 = -392.962906611 -392.964470743 -392.964470743 Force two-norm initial, final = 0.502772 9.84606e-10 Force max component initial, final = 0.433229 6.74487e-10 Final line search alpha, max atom move = 1 6.74487e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40539 | 0.40539 | 0.40539 | 0.0 | 80.36 Neigh | 0.029845 | 0.029845 | 0.029845 | 0.0 | 5.92 Comm | 0.017586 | 0.017586 | 0.017586 | 0.0 | 3.49 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.13 Other | | 0.05088 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090081 -392.91755 -392.91755 128.37155 -129.32954 120.65016 393.79403 -392.91755 0 1090100 -392.91917 -392.91917 -7.503983 -31.549162 4.7137159 4.3234968 -392.91917 0 1090200 -392.91941 -392.91941 0.036686646 0.23762477 0.12230103 -0.24986586 -392.91941 0 1090300 -392.91941 -392.91941 -0.086803905 -0.19453207 0.005953976 -0.071833624 -392.91941 0 1090400 -392.91941 -392.91941 0.0025755035 -0.00025287172 0.0050609659 0.0029184163 -392.91941 0 1090500 -392.91941 -392.91941 0.00033696431 -0.00032146863 0.0013039319 2.842968e-05 -392.91941 0 1090600 -392.91941 -392.91941 4.0082599e-08 6.4192211e-08 3.0114728e-08 2.5940858e-08 -392.91941 0 1090645 -392.91941 -392.91941 6.2387399e-09 4.5492194e-09 8.864855e-09 5.3021453e-09 -392.91941 0 Loop time of 0.409446 on 1 procs for 564 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 = -392.917550461 -392.919408063 -392.919408063 Force two-norm initial, final = 0.536392 1.65863e-11 Force max component initial, final = 0.473861 1.06682e-11 Final line search alpha, max atom move = 1 1.06682e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33122 | 0.33122 | 0.33122 | 0.0 | 80.89 Neigh | 0.021814 | 0.021814 | 0.021814 | 0.0 | 5.33 Comm | 0.01402 | 0.01402 | 0.01402 | 0.0 | 3.42 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.13 Other | | 0.04175 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090645 -392.87371 -392.87371 131.25111 -114.20978 119.30161 388.66149 -392.87371 0 1090700 -392.87544 -392.87544 4.9632957 43.709973 -19.290174 -9.5299123 -392.87544 0 1090800 -392.87549 -392.87549 1.1259829 1.9051932 1.9682315 -0.49547598 -392.87549 0 1090900 -392.87549 -392.87549 0.36450401 0.11846939 0.27549474 0.69954789 -392.87549 0 1091000 -392.87549 -392.87549 -0.034530115 -0.10747786 -0.14343662 0.14732413 -392.87549 0 1091100 -392.87549 -392.87549 0.043724793 -0.25946734 -0.68319098 1.0738327 -392.87549 0 1091200 -392.87549 -392.87549 0.07358917 0.18702478 0.1318375 -0.098094772 -392.87549 0 1091273 -392.87549 -392.87549 -0.080865431 -0.14547579 -0.031869877 -0.065250629 -392.87549 0 Loop time of 0.493781 on 1 procs for 628 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.873709686 -392.875490768 -392.875490768 Force two-norm initial, final = 0.524706 0.000198702 Force max component initial, final = 0.467776 0.00017516 Final line search alpha, max atom move = 1 0.00017516 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40287 | 0.40287 | 0.40287 | 0.0 | 81.59 Neigh | 0.021394 | 0.021394 | 0.021394 | 0.0 | 4.33 Comm | 0.016361 | 0.016361 | 0.016361 | 0.0 | 3.31 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.14 Other | | 0.05236 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091273 -392.83461 -392.83461 128.86303 -69.109898 106.77442 348.92457 -392.83461 0 1091300 -392.83596 -392.83596 -21.512369 -17.590831 -5.9667004 -40.979575 -392.83596 0 1091400 -392.83606 -392.83606 0.47642848 -3.0093804 1.2546894 3.1839764 -392.83606 0 1091500 -392.83606 -392.83606 -0.10722976 -0.13313032 -0.07628836 -0.11227061 -392.83606 0 1091600 -392.83606 -392.83606 -0.067455775 0.0079722867 -0.20222352 -0.0081160871 -392.83606 0 1091700 -392.83606 -392.83606 0.12306656 0.16323763 0.069400382 0.13656166 -392.83606 0 1091800 -392.83606 -392.83606 -0.001397458 -0.0057283996 -0.0021637724 0.003699798 -392.83606 0 1091900 -392.83606 -392.83606 -0.00092743114 -0.00016978185 -0.0024889215 -0.00012359005 -392.83606 0 1092000 -392.83606 -392.83606 0.0002854095 0.00027441751 0.00029754432 0.00028426667 -392.83606 0 1092100 -392.83606 -392.83606 -1.595064e-08 1.624211e-07 -1.7004704e-07 -4.0225975e-08 -392.83606 0 1092191 -392.83606 -392.83606 1.1172056e-08 2.576916e-09 1.3657976e-08 1.7281276e-08 -392.83606 0 Loop time of 0.692418 on 1 procs for 918 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 = -392.834613575 -392.836062853 -392.836062853 Force two-norm initial, final = 0.462476 2.73367e-11 Force max component initial, final = 0.420036 2.08019e-11 Final line search alpha, max atom move = 1 2.08019e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57067 | 0.57067 | 0.57067 | 0.0 | 82.42 Neigh | 0.022285 | 0.022285 | 0.022285 | 0.0 | 3.22 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 3.29 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.13 Other | | 0.07562 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092191 -392.80265 -392.80265 106.22603 -40.090888 80.105037 278.66393 -392.80265 0 1092200 -392.80335 -392.80335 -32.431411 -164.43509 18.152709 48.988145 -392.80335 0 1092300 -392.80361 -392.80361 0.10174739 -0.10783843 0.27493255 0.13814805 -392.80361 0 1092400 -392.80361 -392.80361 -0.023460306 -0.039492125 -0.051476485 0.020587691 -392.80361 0 1092500 -392.80361 -392.80361 -0.012935534 -0.04675081 0.04341483 -0.035470623 -392.80361 0 1092600 -392.80361 -392.80361 6.2881319e-05 0.00022343304 0.00012993952 -0.00016472861 -392.80361 0 1092700 -392.80361 -392.80361 -2.505928e-08 -4.2523759e-08 -8.3029867e-08 5.0375787e-08 -392.80361 0 Loop time of 0.384817 on 1 procs for 509 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 = -392.80265009 -392.80360945 -392.80360945 Force two-norm initial, final = 0.365424 1.61197e-10 Force max component initial, final = 0.335524 9.99848e-11 Final line search alpha, max atom move = 1 9.99848e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31748 | 0.31748 | 0.31748 | 0.0 | 82.50 Neigh | 0.015479 | 0.015479 | 0.015479 | 0.0 | 4.02 Comm | 0.012249 | 0.012249 | 0.012249 | 0.0 | 3.18 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.14 Other | | 0.03896 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092700 -392.77925 -392.77925 77.955524 -18.863829 50.804271 201.92613 -392.77925 0 1092800 -392.77976 -392.77976 -1.1750662 -1.4496365 -0.72668914 -1.3488729 -392.77976 0 1092900 -392.77977 -392.77977 0.098882943 0.1893805 0.30104985 -0.19378152 -392.77977 0 1093000 -392.77977 -392.77977 0.060237135 -0.075926085 0.021818221 0.23481927 -392.77977 0 1093100 -392.77977 -392.77977 -0.008817716 -0.0051119399 -0.025249993 0.0039087853 -392.77977 0 1093132 -392.77977 -392.77977 -0.0046973173 -0.0047090157 -0.0037755951 -0.0056073412 -392.77977 0 Loop time of 0.571868 on 1 procs for 432 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 = -392.77925143 -392.779766713 -392.779766713 Force two-norm initial, final = 0.261393 1.01959e-05 Force max component initial, final = 0.243169 6.75248e-06 Final line search alpha, max atom move = 1 6.75248e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45041 | 0.45041 | 0.45041 | 0.0 | 78.76 Neigh | 0.02423 | 0.02423 | 0.02423 | 0.0 | 4.24 Comm | 0.010009 | 0.010009 | 0.010009 | 0.0 | 1.75 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.07 Other | | 0.08672 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13139 Ave neighs/atom = 113.267 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093132 -392.76505 -392.76505 47.473713 -9.9149267 29.563093 122.77297 -392.76505 0 1093200 -392.76524 -392.76524 -1.2253209 -4.8848649 10.008495 -8.7995927 -392.76524 0 1093300 -392.76524 -392.76524 -0.47414972 -0.51208067 -0.32277109 -0.58759741 -392.76524 0 1093400 -392.76524 -392.76524 -0.82310633 -0.89826115 -0.68186202 -0.88919582 -392.76524 0 1093500 -392.76524 -392.76524 -0.0031843256 0.0050782771 0.01033173 -0.024962984 -392.76524 0 1093600 -392.76524 -392.76524 -0.00016340825 -0.00041593062 -0.00095907858 0.00088478444 -392.76524 0 1093700 -392.76524 -392.76524 -4.5994064e-06 -5.4053781e-06 -2.1244083e-05 1.2851241e-05 -392.76524 0 1093800 -392.76524 -392.76524 -8.7301259e-07 3.597227e-06 -4.7210428e-06 -1.495222e-06 -392.76524 0 1093900 -392.76524 -392.76524 1.1723914e-07 1.3247587e-07 9.506896e-08 1.2417259e-07 -392.76524 0 1093907 -392.76524 -392.76524 -1.2430172e-07 -1.100293e-07 -2.1956042e-07 -4.3315441e-08 -392.76524 0 Loop time of 0.530764 on 1 procs for 775 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.765051062 -392.765243911 -392.765243911 Force two-norm initial, final = 0.158332 3.01265e-10 Force max component initial, final = 0.147868 2.64459e-10 Final line search alpha, max atom move = 1 2.64459e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44622 | 0.44622 | 0.44622 | 0.0 | 84.07 Neigh | 0.0092962 | 0.0092962 | 0.0092962 | 0.0 | 1.75 Comm | 0.017319 | 0.017319 | 0.017319 | 0.0 | 3.26 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.13 Other | | 0.05707 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093907 -392.7598 -392.7598 14.191844 -7.3847441 8.8708259 41.089451 -392.7598 0 1094000 -392.75982 -392.75982 -0.012671399 0.13429247 -0.3917079 0.21940123 -392.75982 0 1094100 -392.75982 -392.75982 -0.0051849212 0.34561933 -0.10450163 -0.25667245 -392.75982 0 1094200 -392.75982 -392.75982 -0.041624887 -0.020705402 -0.26951925 0.16534999 -392.75982 0 1094300 -392.75982 -392.75982 0.004475947 -0.029659263 0.0040665305 0.039020574 -392.75982 0 1094400 -392.75982 -392.75982 -0.00014992726 -1.4901931e-05 -0.0022903737 0.0018554939 -392.75982 0 1094500 -392.75982 -392.75982 -7.6839051e-05 -0.00046107845 8.7430983e-05 0.00014313032 -392.75982 0 1094586 -392.75982 -392.75982 -0.00016388747 -0.00018397213 -0.00018082473 -0.00012686556 -392.75982 0 Loop time of 0.706381 on 1 procs for 679 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 = -392.759797578 -392.759821882 -392.759821882 Force two-norm initial, final = 0.0534409 4.89884e-07 Force max component initial, final = 0.0494923 2.21603e-07 Final line search alpha, max atom move = 1 2.21603e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62467 | 0.62467 | 0.62467 | 0.0 | 88.43 Neigh | 0.0043457 | 0.0043457 | 0.0043457 | 0.0 | 0.62 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 2.11 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.09 Other | | 0.06169 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094586 -392.7633 -392.7633 -13.111241 9.483973 -11.439304 -37.378392 -392.7633 0 1094600 -392.76332 -392.76332 -0.79652471 -0.88591414 -1.4627305 -0.040929502 -392.76332 0 1094700 -392.76333 -392.76333 -0.28449413 -1.0054288 -0.99026018 1.1422066 -392.76333 0 1094800 -392.76333 -392.76333 -0.032644025 0.22190362 0.065151862 -0.38498756 -392.76333 0 1094900 -392.76333 -392.76333 0.0031901324 -0.00076907187 0.0053080432 0.0050314259 -392.76333 0 1094925 -392.76333 -392.76333 -0.00081762593 -0.0054046048 0.001149695 0.0018020321 -392.76333 0 Loop time of 0.254216 on 1 procs for 339 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 = -392.763298152 -392.763327694 -392.763327694 Force two-norm initial, final = 0.0513599 7.0437e-06 Force max component initial, final = 0.0450234 6.50977e-06 Final line search alpha, max atom move = 1 6.50977e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21154 | 0.21154 | 0.21154 | 0.0 | 83.21 Neigh | 0.0058367 | 0.0058367 | 0.0058367 | 0.0 | 2.30 Comm | 0.0085144 | 0.0085144 | 0.0085144 | 0.0 | 3.35 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.14 Other | | 0.0279 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094925 -392.77587 -392.77587 -46.934786 10.03402 -31.735028 -119.10335 -392.77587 0 1095000 -392.77608 -392.77608 -0.30193675 1.2002271 0.34894084 -2.4549782 -392.77608 0 1095100 -392.77608 -392.77608 -0.039666305 -0.62447988 -0.15490222 0.66038318 -392.77608 0 1095200 -392.77608 -392.77608 -0.3096528 0.33560944 -0.72582864 -0.53873922 -392.77608 0 1095300 -392.77608 -392.77608 0.059656721 0.053857204 0.068801622 0.056311337 -392.77608 0 1095389 -392.77608 -392.77608 0.0014636599 0.001276471 0.0015165375 0.0015979712 -392.77608 0 Loop time of 0.425133 on 1 procs for 464 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 = -392.775868984 -392.776081613 -392.776081613 Force two-norm initial, final = 0.155386 4.21141e-06 Force max component initial, final = 0.14346 1.92478e-06 Final line search alpha, max atom move = 1 1.92478e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36648 | 0.36648 | 0.36648 | 0.0 | 86.20 Neigh | 0.011796 | 0.011796 | 0.011796 | 0.0 | 2.77 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 2.62 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.11 Other | | 0.03518 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095389 -392.79775 -392.79775 -77.074047 18.92599 -53.853343 -196.29479 -392.79775 0 1095400 -392.79816 -392.79816 29.812727 -81.597475 50.764803 120.27085 -392.79816 0 1095500 -392.7983 -392.7983 0.30582303 0.11812879 0.46354594 0.33579436 -392.7983 0 1095600 -392.7983 -392.7983 -0.29773591 -0.33492482 -0.28802546 -0.27025746 -392.7983 0 1095700 -392.7983 -392.7983 -0.0018098755 0.01717782 -0.014463243 -0.0081442029 -392.7983 0 1095800 -392.7983 -392.7983 -3.0720513e-05 0.00015344183 -0.00021043133 -3.5172045e-05 -392.7983 0 1095900 -392.7983 -392.7983 -5.9661749e-07 1.2498113e-07 -8.6484641e-08 -1.8283489e-06 -392.7983 0 1095975 -392.7983 -392.7983 3.369499e-08 5.000145e-08 1.8765469e-08 3.231805e-08 -392.7983 0 Loop time of 0.800672 on 1 procs for 586 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 = -392.797747165 -392.798298377 -392.798298377 Force two-norm initial, final = 0.256087 1.15487e-10 Force max component initial, final = 0.236417 6.02109e-11 Final line search alpha, max atom move = 1 6.02109e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64148 | 0.64148 | 0.64148 | 0.0 | 80.12 Neigh | 0.012534 | 0.012534 | 0.012534 | 0.0 | 1.57 Comm | 0.023979 | 0.023979 | 0.023979 | 0.0 | 2.99 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.07 Other | | 0.122 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095975 -392.82816 -392.82816 -103.03803 38.063958 -83.225586 -263.95245 -392.82816 0 1096000 -392.82904 -392.82904 7.112807 -21.365936 16.590747 26.113609 -392.82904 0 1096100 -392.82914 -392.82914 -1.0841529 2.3485232 -7.6689859 2.068004 -392.82914 0 1096200 -392.82914 -392.82914 -0.29014669 -0.29421192 -0.31290325 -0.26332491 -392.82914 0 1096300 -392.82914 -392.82914 -0.065657445 -0.081547602 -0.0065841783 -0.10884056 -392.82914 0 1096400 -392.82914 -392.82914 0.0051463128 0.0073103908 0.01132597 -0.0031974227 -392.82914 0 1096500 -392.82914 -392.82914 -2.3020051e-06 -3.6313014e-06 7.3463076e-06 -1.0621022e-05 -392.82914 0 1096600 -392.82914 -392.82914 -2.5123272e-07 -3.1271318e-07 -2.391463e-07 -2.0183869e-07 -392.82914 0 1096656 -392.82914 -392.82914 -2.9123578e-08 -3.0586784e-08 -1.5407054e-08 -4.1376897e-08 -392.82914 0 Loop time of 0.512678 on 1 procs for 681 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.828156171 -392.829144689 -392.829144689 Force two-norm initial, final = 0.349261 6.61019e-11 Force max component initial, final = 0.317861 4.98295e-11 Final line search alpha, max atom move = 1 4.98295e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38279 | 0.38279 | 0.38279 | 0.0 | 74.67 Neigh | 0.049172 | 0.049172 | 0.049172 | 0.0 | 9.59 Comm | 0.015652 | 0.015652 | 0.015652 | 0.0 | 3.05 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.12 Other | | 0.06433 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096656 -392.86546 -392.86546 -114.64907 69.00882 -104.02114 -308.93489 -392.86546 0 1096700 -392.86677 -392.86677 10.792803 36.65943 -2.6625926 -1.6184279 -392.86677 0 1096800 -392.86683 -392.86683 -0.06683536 0.06115748 -0.12773864 -0.13392492 -392.86683 0 1096900 -392.86683 -392.86683 0.17519119 0.66045729 0.020159516 -0.15504325 -392.86683 0 1097000 -392.86683 -392.86683 -0.06363456 -0.17847795 0.23495746 -0.24738319 -392.86683 0 1097100 -392.86683 -392.86683 0.00504948 0.0031745436 0.0065534184 0.0054204781 -392.86683 0 1097200 -392.86683 -392.86683 3.2414017e-06 6.8230885e-06 9.7084949e-07 1.9302671e-06 -392.86683 0 1097300 -392.86683 -392.86683 5.9081243e-08 4.7771716e-07 -3.40706e-07 4.0232577e-08 -392.86683 0 1097400 -392.86683 -392.86683 1.7719444e-08 2.011826e-08 8.7882662e-09 2.4251805e-08 -392.86683 0 1097443 -392.86683 -392.86683 7.0626704e-09 1.0602339e-08 2.5073423e-09 8.0783297e-09 -392.86683 0 Loop time of 0.651793 on 1 procs for 787 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 = -392.865455638 -392.866826886 -392.866826886 Force two-norm initial, final = 0.41608 1.85487e-11 Force max component initial, final = 0.371963 1.2761e-11 Final line search alpha, max atom move = 1 1.2761e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53575 | 0.53575 | 0.53575 | 0.0 | 82.20 Neigh | 0.021239 | 0.021239 | 0.021239 | 0.0 | 3.26 Comm | 0.034268 | 0.034268 | 0.034268 | 0.0 | 5.26 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.12 Other | | 0.05965 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097443 -392.90696 -392.90696 -108.75452 113.13249 -111.93925 -327.4568 -392.90696 0 1097500 -392.9085 -392.9085 -4.7330247 19.22191 0.91211928 -34.333103 -392.9085 0 1097600 -392.90854 -392.90854 0.33428013 -2.6970903 6.9475614 -3.2476307 -392.90854 0 1097700 -392.90854 -392.90854 0.023785323 0.73963605 0.102538 -0.77081808 -392.90854 0 1097800 -392.90854 -392.90854 -1.1461866 0.43232627 -1.5618053 -2.3090807 -392.90854 0 1097900 -392.90854 -392.90854 -0.13464889 -0.20364005 0.03370351 -0.23401012 -392.90854 0 1098000 -392.90854 -392.90854 -0.062787261 -0.10589747 -0.019631004 -0.062833313 -392.90854 0 1098100 -392.90854 -392.90854 -0.10553858 -0.013120932 -0.29665214 -0.006842684 -392.90854 0 1098200 -392.90854 -392.90854 0.00059782927 -0.0041295398 0.0070319348 -0.0011089073 -392.90854 0 1098300 -392.90854 -392.90854 0.0014093563 0.0013373681 0.0010928196 0.0017978812 -392.90854 0 1098400 -392.90854 -392.90854 0.0001760389 -0.00044059632 0.0002348971 0.00073381592 -392.90854 0 1098500 -392.90854 -392.90854 -7.0527852e-05 -7.0555682e-05 -7.0540683e-05 -7.048719e-05 -392.90854 0 1098600 -392.90854 -392.90854 1.1453633e-08 1.900567e-08 7.6167725e-09 7.7384566e-09 -392.90854 0 1098613 -392.90854 -392.90854 -9.1707884e-09 -1.4754674e-09 -7.5550369e-09 -1.8481861e-08 -392.90854 0 Loop time of 1.08526 on 1 procs for 1170 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 = -392.906963254 -392.908542416 -392.908542416 Force two-norm initial, final = 0.453848 2.73137e-11 Force max component initial, final = 0.394185 2.22504e-11 Final line search alpha, max atom move = 1 2.22504e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90929 | 0.90929 | 0.90929 | 0.0 | 83.79 Neigh | 0.03768 | 0.03768 | 0.03768 | 0.0 | 3.47 Comm | 0.03949 | 0.03949 | 0.03949 | 0.0 | 3.64 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.11 Other | | 0.09742 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098613 -392.94947 -392.94947 -110.02566 121.0663 -111.39834 -339.74494 -392.94947 0 1098700 -392.95113 -392.95113 0.12187119 1.0115558 -2.030011 1.3840687 -392.95113 0 1098800 -392.95116 -392.95116 0.31528976 0.024985745 -0.75891038 1.6797939 -392.95116 0 1098900 -392.95116 -392.95116 0.11166496 0.60797409 0.89038207 -1.1633613 -392.95116 0 1099000 -392.95116 -392.95116 -0.055202907 -0.31134501 0.017069986 0.1286663 -392.95116 0 1099100 -392.95116 -392.95116 -0.0044379371 -0.0051280002 -0.0044838491 -0.0037019619 -392.95116 0 1099200 -392.95116 -392.95116 -9.0602823e-07 -4.1030961e-06 -5.2006809e-06 6.5856923e-06 -392.95116 0 1099216 -392.95116 -392.95116 -1.244935e-05 -1.8419918e-05 -1.6202195e-05 -2.7259367e-06 -392.95116 0 Loop time of 0.495034 on 1 procs for 603 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.949473151 -392.951159008 -392.951159008 Force two-norm initial, final = 0.46995 2.98747e-08 Force max component initial, final = 0.408898 2.21596e-08 Final line search alpha, max atom move = 1 2.21596e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38881 | 0.38881 | 0.38881 | 0.0 | 78.54 Neigh | 0.034505 | 0.034505 | 0.034505 | 0.0 | 6.97 Comm | 0.017752 | 0.017752 | 0.017752 | 0.0 | 3.59 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.14 Other | | 0.05315 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099216 -392.98967 -392.98967 -93.505469 140.81837 -102.07902 -319.25576 -392.98967 0 1099300 -392.99109 -392.99109 13.916243 -1.46837 33.798377 9.4187211 -392.99109 0 1099400 -392.99112 -392.99112 0.55084576 0.17465955 0.85641582 0.6214619 -392.99112 0 1099500 -392.99112 -392.99112 -0.13849143 -0.13112571 -0.1655886 -0.11875998 -392.99112 0 1099600 -392.99112 -392.99112 1.2326088e-05 -0.00046513201 0.00035827046 0.00014383982 -392.99112 0 1099700 -392.99112 -392.99112 -1.1871941e-06 -3.9887473e-06 -4.8070309e-06 5.234196e-06 -392.99112 0 1099743 -392.99112 -392.99112 -2.9690331e-09 6.1358632e-08 -1.1659202e-07 4.6326285e-08 -392.99112 0 Loop time of 0.410487 on 1 procs for 527 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.989672418 -392.991117027 -392.991117027 Force two-norm initial, final = 0.451011 2.27669e-10 Force max component initial, final = 0.384163 1.4029e-10 Final line search alpha, max atom move = 1 1.4029e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32752 | 0.32752 | 0.32752 | 0.0 | 79.79 Neigh | 0.023965 | 0.023965 | 0.023965 | 0.0 | 5.84 Comm | 0.014399 | 0.014399 | 0.014399 | 0.0 | 3.51 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.14 Other | | 0.04394 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099743 -393.02191 -393.02191 -54.47832 169.40866 -86.73875 -246.10487 -393.02191 0 1099800 -393.02273 -393.02273 -12.357635 1.7569417 -20.778732 -18.051114 -393.02273 0 1099900 -393.02276 -393.02276 0.14200056 0.48729968 0.27064048 -0.33193847 -393.02276 0 1100000 -393.02276 -393.02276 0.64187479 0.95986841 0.69559494 0.27016102 -393.02276 0 1100100 -393.02276 -393.02276 -1.235186 -1.6658366 -1.0609884 -0.97873293 -393.02276 0 1100200 -393.02276 -393.02276 -0.00029362813 -0.0062035736 0.0014208602 0.003901829 -393.02276 0 1100300 -393.02276 -393.02276 -1.0122621e-05 9.598535e-06 0.00044499916 -0.00048496555 -393.02276 0 1100400 -393.02276 -393.02276 8.4426061e-07 -5.5564657e-06 -1.8532235e-05 2.6621483e-05 -393.02276 0 1100498 -393.02276 -393.02276 3.9994969e-08 3.357092e-08 4.1932116e-08 4.448187e-08 -393.02276 0 Loop time of 0.729256 on 1 procs for 755 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 = -393.021909507 -393.022763064 -393.022763064 Force two-norm initial, final = 0.383345 4.7257e-10 Force max component initial, final = 0.296091 1.05652e-10 Final line search alpha, max atom move = 0.5 5.28262e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60824 | 0.60824 | 0.60824 | 0.0 | 83.41 Neigh | 0.019631 | 0.019631 | 0.019631 | 0.0 | 2.69 Comm | 0.019402 | 0.019402 | 0.019402 | 0.0 | 2.66 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.11 Other | | 0.08104 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100498 -393.04023 -393.04023 -20.893992 149.04042 -74.4071 -137.3153 -393.04023 0 1100500 -393.04027 -393.04027 -16.938976 -21.300367 -26.809888 -2.7066749 -393.04027 0 1100600 -393.04051 -393.04051 -2.8100811 -1.6977573 -0.53421395 -6.1982721 -393.04051 0 1100700 -393.04051 -393.04051 -1.2798274 -1.9576685 -2.1597972 0.27798363 -393.04051 0 1100800 -393.04051 -393.04051 -1.9046729 -2.0942762 -1.0570386 -2.5627039 -393.04051 0 1100900 -393.04051 -393.04051 0.4362748 0.42408811 1.2323341 -0.34759785 -393.04051 0 1101000 -393.04051 -393.04051 -0.40267472 -0.31881848 -0.38986395 -0.49934173 -393.04051 0 1101100 -393.04051 -393.04051 -0.18796829 -0.3995809 -0.094475709 -0.069848266 -393.04051 0 1101200 -393.04051 -393.04051 0.03135522 -0.0098117843 0.065391616 0.038485829 -393.04051 0 1101300 -393.04051 -393.04051 0.0032511641 0.010945205 -0.001010885 -0.00018082816 -393.04051 0 1101400 -393.04051 -393.04051 -1.9640422e-06 1.207176e-05 -1.205868e-05 -5.9052072e-06 -393.04051 0 1101463 -393.04051 -393.04051 5.7986457e-07 8.2789377e-07 9.6965518e-07 -5.7955233e-08 -393.04051 0 Loop time of 0.736494 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.040231717 -393.040511032 -393.040511032 Force two-norm initial, final = 0.26366 2.21299e-09 Force max component initial, final = 0.179294 1.16659e-09 Final line search alpha, max atom move = 1 1.16659e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61565 | 0.61565 | 0.61565 | 0.0 | 83.59 Neigh | 0.010967 | 0.010967 | 0.010967 | 0.0 | 1.49 Comm | 0.02481 | 0.02481 | 0.02481 | 0.0 | 3.37 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.15 Other | | 0.08377 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101463 -393.0406 -393.0406 14.575416 105.08184 -61.219903 -0.13569072 -393.0406 0 1101500 -393.04064 -393.04064 1.1324388 2.3462017 -0.57106972 1.6221845 -393.04064 0 1101600 -393.04064 -393.04064 0.92273494 1.9039278 1.6864167 -0.8221397 -393.04064 0 1101700 -393.04064 -393.04064 0.031267329 0.038687643 0.026480061 0.028634284 -393.04064 0 1101718 -393.04064 -393.04064 0.0026639774 0.0033386778 -0.0033886852 0.0080419395 -393.04064 0 Loop time of 0.197548 on 1 procs for 255 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.040601408 -393.040639191 -393.040639191 Force two-norm initial, final = 0.147185 1.40023e-05 Force max component initial, final = 0.126407 9.67429e-06 Final line search alpha, max atom move = 1 9.67429e-06 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16616 | 0.16616 | 0.16616 | 0.0 | 84.11 Neigh | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.79 Comm | 0.0065248 | 0.0065248 | 0.0065248 | 0.0 | 3.30 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.04 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.14 Other | | 0.02293 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13227 ave 13227 max 13227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13227 Ave neighs/atom = 114.026 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101718 -393.02081 -393.02081 60.560957 64.033098 -43.171565 160.82134 -393.02081 0 1101800 -393.02123 -393.02123 1.9297961 4.5079929 -0.43478184 1.7161773 -393.02123 0 1101900 -393.02123 -393.02123 0.17130689 0.88786242 -0.27557352 -0.098368227 -393.02123 0 1102000 -393.02123 -393.02123 -0.003644979 -0.010063698 -0.010613903 0.0097426638 -393.02123 0 1102100 -393.02123 -393.02123 0.00024136518 0.0016393783 -0.00059849547 -0.00031678726 -393.02123 0 1102155 -393.02123 -393.02123 -7.3184538e-06 -1.109137e-05 8.214056e-07 -1.1685397e-05 -393.02123 0 Loop time of 0.600453 on 1 procs for 437 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 = -393.020812797 -393.021229295 -393.021229295 Force two-norm initial, final = 0.224166 4.19958e-08 Force max component initial, final = 0.193462 1.40564e-08 Final line search alpha, max atom move = 1 1.40564e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43856 | 0.43856 | 0.43856 | 0.0 | 73.04 Neigh | 0.062949 | 0.062949 | 0.062949 | 0.0 | 10.48 Comm | 0.026179 | 0.026179 | 0.026179 | 0.0 | 4.36 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.07 Other | | 0.07227 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102155 -392.98159 -392.98159 96.924867 1.1168799 -30.854719 320.51244 -392.98159 0 1102200 -392.98294 -392.98294 -0.83561425 2.8208565 4.4331283 -9.7608276 -392.98294 0 1102300 -392.98298 -392.98298 0.13188125 0.20786994 -0.063155646 0.25092945 -392.98298 0 1102400 -392.98298 -392.98298 0.038362875 0.06738621 -0.00053205107 0.048234465 -392.98298 0 1102500 -392.98298 -392.98298 0.0042314715 0.011231585 0.0026887525 -0.0012259236 -392.98298 0 1102600 -392.98298 -392.98298 2.9961689e-05 -0.00028815233 -0.00024213266 0.00062017006 -392.98298 0 1102663 -392.98298 -392.98298 3.0507127e-06 4.9116092e-06 5.6134053e-06 -1.3728764e-06 -392.98298 0 Loop time of 0.603922 on 1 procs for 508 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 = -392.981593738 -392.982979067 -392.982979067 Force two-norm initial, final = 0.404718 9.18763e-09 Force max component initial, final = 0.385599 6.75457e-09 Final line search alpha, max atom move = 1 6.75457e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50478 | 0.50478 | 0.50478 | 0.0 | 83.58 Neigh | 0.043833 | 0.043833 | 0.043833 | 0.0 | 7.26 Comm | 0.011496 | 0.011496 | 0.011496 | 0.0 | 1.90 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.08 Other | | 0.04326 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102663 -392.92651 -392.92651 138.05108 -42.607952 -10.191328 466.95251 -392.92651 0 1102700 -392.92899 -392.92899 10.688744 -18.567412 21.769723 28.863919 -392.92899 0 1102800 -392.92921 -392.92921 -11.687898 -6.1200448 4.9458948 -33.889544 -392.92921 0 1102900 -392.92922 -392.92922 1.2839872 2.0393016 0.84895505 0.96370503 -392.92922 0 1103000 -392.92922 -392.92922 0.36962417 0.38223275 0.39080763 0.33583214 -392.92922 0 1103100 -392.92922 -392.92922 -3.0222881e-05 -4.3796428e-05 0.0001058607 -0.00015273292 -392.92922 0 1103200 -392.92922 -392.92922 -2.0918332e-05 -1.9840368e-05 -1.9486659e-05 -2.3427968e-05 -392.92922 0 1103300 -392.92922 -392.92922 -5.2701939e-08 8.2683694e-08 -2.1618369e-07 -2.4605824e-08 -392.92922 0 1103347 -392.92922 -392.92922 -4.2585324e-08 -1.6582038e-07 5.84808e-08 -2.0416396e-08 -392.92922 0 Loop time of 0.474655 on 1 procs for 684 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 = -392.926514085 -392.929218875 -392.929218875 Force two-norm initial, final = 0.587417 2.13659e-10 Force max component initial, final = 0.561858 1.99604e-10 Final line search alpha, max atom move = 1 1.99604e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3794 | 0.3794 | 0.3794 | 0.0 | 79.93 Neigh | 0.032409 | 0.032409 | 0.032409 | 0.0 | 6.83 Comm | 0.016227 | 0.016227 | 0.016227 | 0.0 | 3.42 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.13 Other | | 0.04588 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103347 -392.8621 -392.8621 182.66886 -48.484605 17.356315 579.13488 -392.8621 0 1103400 -392.86591 -392.86591 -6.670062 7.8580975 -3.4466262 -24.421657 -392.86591 0 1103500 -392.86604 -392.86604 2.5147418 -0.2589917 6.7240964 1.0791209 -392.86604 0 1103600 -392.86605 -392.86605 -0.32649885 -0.1453493 -0.46564753 -0.36849973 -392.86605 0 1103700 -392.86605 -392.86605 0.20998196 -0.012991393 0.49156673 0.15137055 -392.86605 0 1103800 -392.86605 -392.86605 0.0046092064 0.0061854133 0.0051001444 0.0025420615 -392.86605 0 1103862 -392.86605 -392.86605 0.00013365455 -0.00036730314 0.0002038569 0.0005644099 -392.86605 0 Loop time of 0.58731 on 1 procs for 515 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.862096602 -392.86604712 -392.86604712 Force two-norm initial, final = 0.726885 1.36103e-06 Force max component initial, final = 0.696989 6.79134e-07 Final line search alpha, max atom move = 1 6.79134e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47798 | 0.47798 | 0.47798 | 0.0 | 81.39 Neigh | 0.04662 | 0.04662 | 0.04662 | 0.0 | 7.94 Comm | 0.021459 | 0.021459 | 0.021459 | 0.0 | 3.65 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.08 Other | | 0.04071 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103862 -392.79547 -392.79547 211.76512 -42.916282 39.985217 638.22642 -392.79547 0 1103900 -392.79982 -392.79982 -8.750756 30.958 -36.789183 -20.421085 -392.79982 0 1104000 -392.8001 -392.8001 -4.6045255 -2.0698339 -5.6402149 -6.1035278 -392.8001 0 1104100 -392.80011 -392.80011 0.34909972 0.49668164 0.68301196 -0.13239445 -392.80011 0 1104200 -392.80011 -392.80011 -0.0097550962 -0.0077946032 -0.012375363 -0.009095322 -392.80011 0 1104300 -392.80011 -392.80011 -0.00031601996 -0.00024754749 -0.00035201411 -0.00034849827 -392.80011 0 1104400 -392.80011 -392.80011 -3.1828616e-08 -2.566188e-07 6.1084879e-07 -4.4971584e-07 -392.80011 0 1104500 -392.80011 -392.80011 4.0892732e-09 1.3520604e-09 5.2704409e-09 5.6453183e-09 -392.80011 0 1104517 -392.80011 -392.80011 -2.2593821e-09 7.9027252e-10 -6.0208702e-09 -1.5475485e-09 -392.80011 0 Loop time of 0.409113 on 1 procs for 655 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 = -392.795468285 -392.800109664 -392.800109664 Force two-norm initial, final = 0.800298 8.63993e-12 Force max component initial, final = 0.768327 7.25041e-12 Final line search alpha, max atom move = 1 7.25041e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33259 | 0.33259 | 0.33259 | 0.0 | 81.29 Neigh | 0.020575 | 0.020575 | 0.020575 | 0.0 | 5.03 Comm | 0.013994 | 0.013994 | 0.013994 | 0.0 | 3.42 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.14 Other | | 0.04126 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104517 -392.73205 -392.73205 217.55126 -41.526589 51.564911 642.61544 -392.73205 0 1104600 -392.73663 -392.73663 3.6392903 -17.724568 35.123089 -6.4806505 -392.73663 0 1104700 -392.73665 -392.73665 -0.24319596 -0.72621248 0.30085375 -0.30422916 -392.73665 0 1104800 -392.73665 -392.73665 0.29605673 0.047184982 0.54596442 0.29502078 -392.73665 0 1104900 -392.73665 -392.73665 -0.23599363 -0.23865127 -0.16368451 -0.3056451 -392.73665 0 1105000 -392.73665 -392.73665 -0.11221916 -0.091988526 0.0004041298 -0.24507308 -392.73665 0 1105100 -392.73665 -392.73665 -0.024733053 -0.018814868 -0.025427453 -0.029956838 -392.73665 0 1105200 -392.73665 -392.73665 -0.0024126166 -0.0022009437 -0.0023413428 -0.0026955634 -392.73665 0 1105300 -392.73665 -392.73665 -6.217061e-05 -7.8391356e-05 -5.3583336e-05 -5.4537136e-05 -392.73665 0 1105400 -392.73665 -392.73665 -2.8804938e-08 1.7139206e-09 -2.1747811e-08 -6.6380924e-08 -392.73665 0 1105404 -392.73665 -392.73665 -2.2605887e-08 -5.2771993e-08 6.7243199e-09 -2.1769988e-08 -392.73665 0 Loop time of 0.61462 on 1 procs for 887 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.732045236 -392.736649954 -392.736649954 Force two-norm initial, final = 0.805938 6.96888e-11 Force max component initial, final = 0.773876 6.35857e-11 Final line search alpha, max atom move = 1 6.35857e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49828 | 0.49828 | 0.49828 | 0.0 | 81.07 Neigh | 0.022598 | 0.022598 | 0.022598 | 0.0 | 3.68 Comm | 0.025546 | 0.025546 | 0.025546 | 0.0 | 4.16 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.13 Other | | 0.06726 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105404 -392.76199 -392.76199 -81.354787 -29.17564 23.105397 -237.99412 -392.76199 0 1105500 -392.76267 -392.76267 -4.2775305 -6.0651237 -5.9980508 -0.76941698 -392.76267 0 1105600 -392.76268 -392.76268 -1.0363715 0.25246994 -0.63993708 -2.7216475 -392.76268 0 1105700 -392.76268 -392.76268 -1.1057819 -2.674823 -1.6018501 0.95932736 -392.76268 0 1105800 -392.76268 -392.76268 -0.67194136 -0.60575186 0.2062756 -1.6163478 -392.76268 0 1105900 -392.76268 -392.76268 -0.00060129785 0.0099990901 -0.01435073 0.0025477464 -392.76268 0 1106000 -392.76268 -392.76268 0.00022279964 0.00039762133 0.00022894391 4.1833675e-05 -392.76268 0 1106100 -392.76268 -392.76268 6.3959247e-07 2.1414261e-05 -1.8127908e-05 -1.3675751e-06 -392.76268 0 1106200 -392.76268 -392.76268 -4.3280101e-08 1.1119168e-08 -1.163652e-07 -2.4594275e-08 -392.76268 0 1106220 -392.76268 -392.76268 -5.7244939e-09 1.1191877e-08 -2.8909021e-08 5.4366243e-10 -392.76268 0 Loop time of 0.666431 on 1 procs for 816 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 = -392.761988372 -392.762680042 -392.762680042 Force two-norm initial, final = 0.300131 3.91517e-11 Force max component initial, final = 0.286711 3.48197e-11 Final line search alpha, max atom move = 1 3.48197e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56619 | 0.56619 | 0.56619 | 0.0 | 84.96 Neigh | 0.018262 | 0.018262 | 0.018262 | 0.0 | 2.74 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 2.78 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.11 Other | | 0.06251 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106220 -392.70174 -392.70174 194.07329 -61.552202 50.862228 592.90985 -392.70174 0 1106300 -392.70553 -392.70553 7.6141276 8.9648375 10.782807 3.0947387 -392.70553 0 1106400 -392.70554 -392.70554 0.92373487 2.7085486 0.36338508 -0.30072911 -392.70554 0 1106500 -392.70554 -392.70554 0.30930927 0.28124604 0.34417305 0.30250873 -392.70554 0 1106600 -392.70554 -392.70554 -0.18246006 -0.29579586 -0.0109834 -0.24060092 -392.70554 0 1106700 -392.70554 -392.70554 -0.10590851 -0.11139046 -0.17094448 -0.035390571 -392.70554 0 1106800 -392.70554 -392.70554 -0.10232966 -0.069803666 -0.15663407 -0.080551253 -392.70554 0 1106826 -392.70554 -392.70554 -0.028995518 -0.027923454 -0.02000541 -0.039057689 -392.70554 0 Loop time of 0.68971 on 1 procs for 606 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 = -392.701737217 -392.705540073 -392.705540073 Force two-norm initial, final = 0.745134 8.96191e-05 Force max component initial, final = 0.714172 4.70397e-05 Final line search alpha, max atom move = 1 4.70397e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54437 | 0.54437 | 0.54437 | 0.0 | 78.93 Neigh | 0.021711 | 0.021711 | 0.021711 | 0.0 | 3.15 Comm | 0.055739 | 0.055739 | 0.055739 | 0.0 | 8.08 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.10 Other | | 0.06711 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106826 -392.65166 -392.65166 146.34112 -107.29997 37.868251 508.45507 -392.65166 0 1106900 -392.65439 -392.65439 -15.041929 -12.885207 -23.239521 -9.0010591 -392.65439 0 1107000 -392.65443 -392.65443 0.90703124 -1.240511 3.2837301 0.67787463 -392.65443 0 1107100 -392.65443 -392.65443 0.37377741 0.33762651 1.2847964 -0.50109071 -392.65443 0 1107200 -392.65443 -392.65443 0.22532082 0.23154087 0.066124075 0.37829751 -392.65443 0 1107300 -392.65443 -392.65443 -0.13135692 -0.069846971 -0.086159739 -0.23806404 -392.65443 0 1107322 -392.65443 -392.65443 -0.0028151025 0.032031399 -0.013363162 -0.027113545 -392.65443 0 Loop time of 0.45466 on 1 procs for 496 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 = -392.651661114 -392.654428831 -392.654428831 Force two-norm initial, final = 0.648492 5.57785e-05 Force max component initial, final = 0.612644 3.86119e-05 Final line search alpha, max atom move = 1 3.86119e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35535 | 0.35535 | 0.35535 | 0.0 | 78.16 Neigh | 0.029492 | 0.029492 | 0.029492 | 0.0 | 6.49 Comm | 0.014746 | 0.014746 | 0.014746 | 0.0 | 3.24 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.12 Other | | 0.05443 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107322 -392.60769 -392.60769 115.80301 -96.291983 25.871939 417.82909 -392.60769 0 1107400 -392.60957 -392.60957 1.7252081 1.7928386 -0.25371697 3.6365027 -392.60957 0 1107500 -392.60959 -392.60959 -0.18233156 -2.2967127 -0.42633284 2.1760509 -392.60959 0 1107600 -392.60959 -392.60959 -0.15941115 -0.30609963 -0.23518594 0.063052126 -392.60959 0 1107700 -392.60959 -392.60959 0.00079874979 4.1084456e-05 -0.00036846253 0.0027236274 -392.60959 0 1107800 -392.60959 -392.60959 1.8585953e-05 1.6846659e-05 1.879909e-05 2.0112109e-05 -392.60959 0 1107900 -392.60959 -392.60959 8.903091e-09 4.4808055e-08 -2.5964409e-08 7.8656268e-09 -392.60959 0 1107944 -392.60959 -392.60959 1.691436e-10 4.8604659e-10 -4.9409578e-09 4.962342e-09 -392.60959 0 Loop time of 0.566455 on 1 procs for 622 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.607685076 -392.609591554 -392.609591554 Force two-norm initial, final = 0.535497 9.1365e-12 Force max component initial, final = 0.503573 5.98007e-12 Final line search alpha, max atom move = 1 5.98007e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45944 | 0.45944 | 0.45944 | 0.0 | 81.11 Neigh | 0.02642 | 0.02642 | 0.02642 | 0.0 | 4.66 Comm | 0.018983 | 0.018983 | 0.018983 | 0.0 | 3.35 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.12 Other | | 0.06078 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107944 -392.57148 -392.57148 103.25517 -45.988496 16.021867 339.73214 -392.57148 0 1108000 -392.57271 -392.57271 13.332709 -7.7468022 29.542903 18.202027 -392.57271 0 1108100 -392.57277 -392.57277 2.0016604 -0.1733749 3.6554894 2.5228668 -392.57277 0 1108200 -392.57277 -392.57277 0.14134142 0.67646443 -0.28976559 0.037325419 -392.57277 0 1108300 -392.57277 -392.57277 0.21602224 0.19525906 0.20309593 0.24971175 -392.57277 0 1108395 -392.57277 -392.57277 -0.0081478051 0.014379781 -0.0054980282 -0.033325168 -392.57277 0 Loop time of 0.364639 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 = -392.571480853 -392.572774708 -392.572774708 Force two-norm initial, final = 0.428973 4.44158e-05 Force max component initial, final = 0.409531 4.01697e-05 Final line search alpha, max atom move = 1 4.01697e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28081 | 0.28081 | 0.28081 | 0.0 | 77.01 Neigh | 0.032911 | 0.032911 | 0.032911 | 0.0 | 9.03 Comm | 0.013076 | 0.013076 | 0.013076 | 0.0 | 3.59 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.14 Other | | 0.03726 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108395 -392.54455 -392.54455 81.17765 -12.439302 -1.1689833 257.14124 -392.54455 0 1108400 -392.54505 -392.54505 -163.9655 -184.94306 -204.33692 -102.61651 -392.54505 0 1108500 -392.5453 -392.5453 -0.57693692 -1.495906 0.55127863 -0.78618337 -392.5453 0 1108600 -392.5453 -392.5453 -0.67569882 -1.7865785 -0.5701637 0.32964568 -392.5453 0 1108700 -392.5453 -392.5453 -0.63777239 -0.16264173 -1.0541285 -0.69654693 -392.5453 0 1108800 -392.5453 -392.5453 -0.026003026 -0.005892461 -0.0015184167 -0.070598199 -392.5453 0 1108900 -392.5453 -392.5453 -0.0054061227 -0.0072866414 -0.0037609544 -0.0051707723 -392.5453 0 1108913 -392.5453 -392.5453 -0.010568865 -0.012056637 -0.012484087 -0.0071658722 -392.5453 0 Loop time of 0.416944 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.544548097 -392.545298254 -392.545298254 Force two-norm initial, final = 0.322035 2.2826e-05 Force max component initial, final = 0.310027 1.50541e-05 Final line search alpha, max atom move = 1 1.50541e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33635 | 0.33635 | 0.33635 | 0.0 | 80.67 Neigh | 0.019668 | 0.019668 | 0.019668 | 0.0 | 4.72 Comm | 0.014498 | 0.014498 | 0.014498 | 0.0 | 3.48 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.15 Other | | 0.04571 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108913 -392.52708 -392.52708 53.909663 -1.7817494 -9.8897507 173.40049 -392.52708 0 1109000 -392.52741 -392.52741 -0.75116815 -1.1552828 -1.6825451 0.58432338 -392.52741 0 1109100 -392.52742 -392.52742 0.035281198 0.037385768 0.033971143 0.034486684 -392.52742 0 1109200 -392.52742 -392.52742 4.3910086e-06 -0.00074886379 0.00064481625 0.00011722057 -392.52742 0 1109300 -392.52742 -392.52742 -8.1150275e-08 -4.7295857e-07 -5.1407904e-07 7.4358679e-07 -392.52742 0 1109372 -392.52742 -392.52742 -5.9651012e-10 -3.0424897e-09 -5.5282312e-09 6.7811905e-09 -392.52742 0 Loop time of 0.384333 on 1 procs for 459 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 = -392.527080917 -392.527418354 -392.527418354 Force two-norm initial, final = 0.216939 1.31123e-11 Force max component initial, final = 0.209093 8.1768e-12 Final line search alpha, max atom move = 1 8.1768e-12 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32197 | 0.32197 | 0.32197 | 0.0 | 83.77 Neigh | 0.008301 | 0.008301 | 0.008301 | 0.0 | 2.16 Comm | 0.01157 | 0.01157 | 0.01157 | 0.0 | 3.01 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.12 Other | | 0.04194 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109372 -392.51865 -392.51865 24.813907 -6.4351037 -8.2691857 89.14601 -392.51865 0 1109400 -392.51873 -392.51873 1.0608911 -6.9051033 2.4434984 7.6442781 -392.51873 0 1109500 -392.51873 -392.51873 -0.54310956 -0.050560781 -0.7186391 -0.86012879 -392.51873 0 1109600 -392.51873 -392.51873 -0.33563967 -0.75416878 0.10909442 -0.36184466 -392.51873 0 1109700 -392.51873 -392.51873 -0.16329159 -0.25481381 -0.064040211 -0.17102074 -392.51873 0 1109800 -392.51873 -392.51873 0.046681613 0.24008936 0.10063324 -0.20067776 -392.51873 0 1109895 -392.51873 -392.51873 5.9072228e-05 0.0039334447 -0.0021212303 -0.0016349977 -392.51873 0 Loop time of 0.536525 on 1 procs for 523 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 = -392.518648601 -392.518734376 -392.518734376 Force two-norm initial, final = 0.111698 6.45219e-06 Force max component initial, final = 0.107506 4.7438e-06 Final line search alpha, max atom move = 1 4.7438e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42813 | 0.42813 | 0.42813 | 0.0 | 79.80 Neigh | 0.0075576 | 0.0075576 | 0.0075576 | 0.0 | 1.41 Comm | 0.05617 | 0.05617 | 0.05617 | 0.0 | 10.47 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.12 Other | | 0.04393 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109895 -392.51875 -392.51875 3.4792161 2.6212043 -2.2572494 10.073693 -392.51875 0 1109900 -392.51875 -392.51875 -7.4998829 -5.5943868 -8.1893853 -8.7158764 -392.51875 0 1110000 -392.51875 -392.51875 0.019158084 0.17087858 0.26885302 -0.38225734 -392.51875 0 1110100 -392.51875 -392.51875 -0.047072744 0.040775002 -0.032622576 -0.14937066 -392.51875 0 1110200 -392.51875 -392.51875 0.017735786 0.13051373 0.063726263 -0.14103263 -392.51875 0 1110300 -392.51875 -392.51875 -8.4379139e-05 0.00012103381 -0.0011656172 0.000791446 -392.51875 0 1110400 -392.51875 -392.51875 7.4664244e-06 -0.00013887669 8.9682836e-05 7.1593126e-05 -392.51875 0 1110500 -392.51875 -392.51875 9.0349473e-08 -3.447778e-07 6.2455926e-07 -8.7330364e-09 -392.51875 0 1110564 -392.51875 -392.51875 3.3849392e-09 -2.6218174e-09 -1.4079378e-08 2.6856013e-08 -392.51875 0 Loop time of 0.501311 on 1 procs for 669 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 = -392.518748705 -392.518753946 -392.518753946 Force two-norm initial, final = 0.0147103 4.02006e-11 Force max component initial, final = 0.012149 3.23885e-11 Final line search alpha, max atom move = 1 3.23885e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42504 | 0.42504 | 0.42504 | 0.0 | 84.78 Neigh | 0.0026629 | 0.0026629 | 0.0026629 | 0.0 | 0.53 Comm | 0.016298 | 0.016298 | 0.016298 | 0.0 | 3.25 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.14 Other | | 0.05649 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110564 -392.52751 -392.52751 -19.542058 8.4636748 3.5565471 -70.646395 -392.52751 0 1110600 -392.52759 -392.52759 5.0886051 11.448643 7.4675287 -3.6503565 -392.52759 0 1110700 -392.5276 -392.5276 -1.5062571 -1.9350126 -0.72227631 -1.8614824 -392.5276 0 1110800 -392.5276 -392.5276 -0.18069383 -0.70726296 -0.04352371 0.20870518 -392.5276 0 1110900 -392.5276 -392.5276 0.045157557 0.14616599 -0.33879005 0.32809673 -392.5276 0 1111000 -392.5276 -392.5276 -0.0047296492 -0.11235631 0.26119666 -0.16302929 -392.5276 0 1111100 -392.5276 -392.5276 -0.00033514289 0.0013333086 -0.0014941534 -0.00084458386 -392.5276 0 1111200 -392.5276 -392.5276 -0.00011529565 0.00020368904 -0.00017385134 -0.00037572466 -392.5276 0 1111300 -392.5276 -392.5276 2.2226747e-07 2.0686143e-06 2.5530609e-06 -3.9548728e-06 -392.5276 0 1111362 -392.5276 -392.5276 -1.6314227e-08 5.1342489e-09 4.2681429e-09 -5.8345073e-08 -392.5276 0 Loop time of 0.710611 on 1 procs for 798 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.527512079 -392.527597432 -392.527597432 Force two-norm initial, final = 0.0907313 8.33893e-11 Force max component initial, final = 0.0852007 7.0366e-11 Final line search alpha, max atom move = 1 7.0366e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60773 | 0.60773 | 0.60773 | 0.0 | 85.52 Neigh | 0.0094113 | 0.0094113 | 0.0094113 | 0.0 | 1.32 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 2.96 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.13 Other | | 0.07137 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111362 -392.54558 -392.54558 -48.818022 4.9581755 4.7801361 -156.19238 -392.54558 0 1111400 -392.54592 -392.54592 0.45168183 -1.0694706 0.43505842 1.9894577 -392.54592 0 1111500 -392.54593 -392.54593 -0.025033694 1.6265796 -0.18557436 -1.5161063 -392.54593 0 1111600 -392.54593 -392.54593 0.58769361 0.57778779 0.65013864 0.5351544 -392.54593 0 1111700 -392.54593 -392.54593 0.012036444 -0.0019442855 0.012906147 0.025147471 -392.54593 0 1111800 -392.54593 -392.54593 -1.6595536e-06 -1.7212384e-06 -2.2191711e-06 -1.0382513e-06 -392.54593 0 1111900 -392.54593 -392.54593 -3.2835418e-06 -3.4405414e-06 -2.4924846e-06 -3.9175993e-06 -392.54593 0 1111974 -392.54593 -392.54593 2.8650465e-09 -1.8977402e-08 9.2127349e-09 1.8359806e-08 -392.54593 0 Loop time of 0.488126 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.545580949 -392.545930266 -392.545930266 Force two-norm initial, final = 0.196927 3.61646e-11 Force max component initial, final = 0.188363 2.28837e-11 Final line search alpha, max atom move = 1 2.28837e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39897 | 0.39897 | 0.39897 | 0.0 | 81.73 Neigh | 0.018739 | 0.018739 | 0.018739 | 0.0 | 3.84 Comm | 0.016365 | 0.016365 | 0.016365 | 0.0 | 3.35 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.14 Other | | 0.05327 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111974 -392.57344 -392.57344 -75.442135 17.824955 -4.0778561 -240.0735 -392.57344 0 1112000 -392.57414 -392.57414 -5.3080324 -43.189388 11.605416 15.659875 -392.57414 0 1112100 -392.57423 -392.57423 1.0133053 0.82288481 1.0679842 1.1490467 -392.57423 0 1112200 -392.57423 -392.57423 -0.24580636 -0.29493015 -0.10860903 -0.33387989 -392.57423 0 1112300 -392.57423 -392.57423 -0.04315482 -0.092798963 -0.026279031 -0.010386464 -392.57423 0 1112400 -392.57423 -392.57423 -0.00057320108 0.0016732099 0.0032499555 -0.0066427686 -392.57423 0 1112500 -392.57423 -392.57423 -4.8522263e-05 -1.3175004e-05 0.00012454083 -0.00025693262 -392.57423 0 1112600 -392.57423 -392.57423 -1.1627415e-05 -5.0196104e-05 2.8036673e-06 1.2510193e-05 -392.57423 0 1112630 -392.57423 -392.57423 -5.2917445e-06 -5.1499244e-06 -4.6357057e-06 -6.0896033e-06 -392.57423 0 Loop time of 0.557028 on 1 procs for 656 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 = -392.573435959 -392.574231128 -392.574231128 Force two-norm initial, final = 0.302178 1.21422e-08 Force max component initial, final = 0.289491 7.34339e-09 Final line search alpha, max atom move = 1 7.34339e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44845 | 0.44845 | 0.44845 | 0.0 | 80.51 Neigh | 0.031691 | 0.031691 | 0.031691 | 0.0 | 5.69 Comm | 0.018688 | 0.018688 | 0.018688 | 0.0 | 3.36 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.13 Other | | 0.05732 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112630 -392.61092 -392.61092 -94.647901 52.777865 -20.088518 -316.63305 -392.61092 0 1112700 -392.61225 -392.61225 2.232765 11.921644 5.5899459 -10.813294 -392.61225 0 1112800 -392.61229 -392.61229 -0.052878556 -0.47263174 0.21822117 0.095774902 -392.61229 0 1112900 -392.61229 -392.61229 -0.16120732 -0.3206734 -0.053442069 -0.10950649 -392.61229 0 1113000 -392.61229 -392.61229 0.042115111 0.2418836 0.19665541 -0.31219368 -392.61229 0 1113100 -392.61229 -392.61229 5.7155875e-05 -0.00030533816 -0.00075649495 0.0012333007 -392.61229 0 1113200 -392.61229 -392.61229 9.9753269e-07 -1.168258e-06 -2.6395775e-06 6.8004335e-06 -392.61229 0 1113300 -392.61229 -392.61229 5.3897772e-08 -2.3748729e-07 2.7459608e-07 1.2458452e-07 -392.61229 0 1113400 -392.61229 -392.61229 4.6368989e-09 2.2310545e-09 -2.6969833e-09 1.4376625e-08 -392.61229 0 1113412 -392.61229 -392.61229 3.9808379e-08 1.4115256e-08 -1.2851679e-08 1.1816156e-07 -392.61229 0 Loop time of 0.639328 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.610915201 -392.612285422 -392.612285422 Force two-norm initial, final = 0.402532 1.46532e-10 Force max component initial, final = 0.38175 1.42472e-10 Final line search alpha, max atom move = 1 1.42472e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5164 | 0.5164 | 0.5164 | 0.0 | 80.77 Neigh | 0.030325 | 0.030325 | 0.030325 | 0.0 | 4.74 Comm | 0.021765 | 0.021765 | 0.021765 | 0.0 | 3.40 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.14 Other | | 0.06979 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 75 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113412 -392.65672 -392.65672 -100.6612 101.97414 -28.159109 -375.79863 -392.65672 0 1113500 -392.65864 -392.65864 -0.45992992 0.37786004 -1.3602577 -0.39739208 -392.65864 0 1113600 -392.65865 -392.65865 -0.59946077 -1.9048648 1.1170873 -1.0106049 -392.65865 0 1113700 -392.65865 -392.65865 0.22029125 -0.22180502 0.41603658 0.46664219 -392.65865 0 1113800 -392.65865 -392.65865 0.0051384223 0.01727474 -0.013295507 0.011436033 -392.65865 0 1113900 -392.65865 -392.65865 0.0044174361 0.0030893157 0.010019888 0.00014310451 -392.65865 0 1114000 -392.65865 -392.65865 0.00025062836 0.00034036106 0.00018103239 0.00023049161 -392.65865 0 1114084 -392.65865 -392.65865 3.1731192e-05 7.9471714e-06 3.8527753e-05 4.8718651e-05 -392.65865 0 Loop time of 0.564467 on 1 procs for 672 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 = -392.656723231 -392.658652307 -392.658652307 Force two-norm initial, final = 0.487444 7.56045e-08 Force max component initial, final = 0.452993 5.87332e-08 Final line search alpha, max atom move = 1 5.87332e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46303 | 0.46303 | 0.46303 | 0.0 | 82.03 Neigh | 0.023662 | 0.023662 | 0.023662 | 0.0 | 4.19 Comm | 0.017593 | 0.017593 | 0.017593 | 0.0 | 3.12 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.14 Other | | 0.0593 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114084 -392.70887 -392.70887 -122.19632 105.536 -38.513466 -433.6115 -392.70887 0 1114100 -392.71111 -392.71111 42.555213 132.82137 -108.81561 103.65987 -392.71111 0 1114200 -392.71145 -392.71145 -0.99497744 -0.21150419 -1.4298563 -1.3435718 -392.71145 0 1114300 -392.71146 -392.71146 0.30103257 0.42011673 0.76925215 -0.28627117 -392.71146 0 1114400 -392.71146 -392.71146 0.85011331 0.66659006 1.3460843 0.5376656 -392.71146 0 1114500 -392.71146 -392.71146 -0.30865678 -0.16298441 -0.48370658 -0.27927933 -392.71146 0 1114600 -392.71146 -392.71146 0.074469606 0.1649272 -0.039519043 0.098000658 -392.71146 0 1114700 -392.71146 -392.71146 0.00044133726 3.4781261e-05 0.0010786063 0.00021062424 -392.71146 0 1114800 -392.71146 -392.71146 8.0824259e-07 5.7828234e-05 2.1870942e-05 -7.7274449e-05 -392.71146 0 1114900 -392.71146 -392.71146 -4.3519563e-07 -2.2113221e-07 -7.5837474e-07 -3.2607994e-07 -392.71146 0 1114965 -392.71146 -392.71146 2.4815218e-09 1.1938954e-09 -6.7887618e-11 6.3185575e-09 -392.71146 0 Loop time of 1.13678 on 1 procs for 881 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.708866909 -392.711464063 -392.711464063 Force two-norm initial, final = 0.559416 1.0743e-11 Force max component initial, final = 0.522568 7.61586e-12 Final line search alpha, max atom move = 1 7.61586e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9674 | 0.9674 | 0.9674 | 0.0 | 85.10 Neigh | 0.024269 | 0.024269 | 0.024269 | 0.0 | 2.13 Comm | 0.023368 | 0.023368 | 0.023368 | 0.0 | 2.06 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.09 Other | | 0.1206 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 59 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114965 -392.76697 -392.76697 -167.32712 54.003152 -49.899844 -506.08467 -392.76697 0 1115000 -392.77021 -392.77021 3.4202323 31.680647 49.977177 -71.397128 -392.77021 0 1115100 -392.77044 -392.77044 -2.5336544 -3.7832592 -4.1496071 0.33190306 -392.77044 0 1115200 -392.77045 -392.77045 1.2449145 1.8905139 -0.32691091 2.1711404 -392.77045 0 1115300 -392.77045 -392.77045 0.075915253 -0.41529791 0.67164954 -0.028605874 -392.77045 0 1115400 -392.77045 -392.77045 0.18059304 0.12611826 0.12378257 0.2918783 -392.77045 0 1115500 -392.77045 -392.77045 0.041263975 0.026252077 -0.018887103 0.11642695 -392.77045 0 1115600 -392.77045 -392.77045 0.0097452467 0.034997144 0.021638281 -0.027399685 -392.77045 0 1115700 -392.77045 -392.77045 1.5927095e-06 -0.00085593956 -0.00027104336 0.0011317611 -392.77045 0 1115800 -392.77045 -392.77045 -3.7691553e-06 5.6184089e-05 3.1260693e-05 -9.8752247e-05 -392.77045 0 1115900 -392.77045 -392.77045 -1.0088215e-07 -1.7690971e-07 -3.9077652e-08 -8.6659079e-08 -392.77045 0 1115921 -392.77045 -392.77045 -2.928983e-08 -4.6626003e-08 -1.9038575e-08 -2.220491e-08 -392.77045 0 Loop time of 0.753982 on 1 procs for 956 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.76697332 -392.770449099 -392.770449099 Force two-norm initial, final = 0.638791 7.06345e-11 Force max component initial, final = 0.609753 5.61495e-11 Final line search alpha, max atom move = 1 5.61495e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61552 | 0.61552 | 0.61552 | 0.0 | 81.64 Neigh | 0.030567 | 0.030567 | 0.030567 | 0.0 | 4.05 Comm | 0.025359 | 0.025359 | 0.025359 | 0.0 | 3.36 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.13 Other | | 0.08133 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115921 -392.8304 -392.8304 -188.82162 38.812058 -53.122777 -552.15415 -392.8304 0 1116000 -392.83435 -392.83435 12.368912 7.9325849 16.450297 12.723854 -392.83435 0 1116100 -392.83439 -392.83439 -2.4309618 -0.91742975 -3.1115524 -3.2639031 -392.83439 0 1116200 -392.83439 -392.83439 -0.044956605 0.19757415 -0.69583455 0.36339058 -392.83439 0 1116300 -392.83439 -392.83439 -0.0005429542 -0.0062491922 -0.031821794 0.036442123 -392.83439 0 1116400 -392.83439 -392.83439 -0.13910853 -0.094020755 -0.13857635 -0.18472848 -392.83439 0 1116500 -392.83439 -392.83439 -0.00094989114 0.0012221908 0.0063394485 -0.010411313 -392.83439 0 1116578 -392.83439 -392.83439 -8.6249914e-06 9.6795283e-05 2.9670104e-05 -0.00015234036 -392.83439 0 Loop time of 0.6741 on 1 procs for 657 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.830398534 -392.834393324 -392.834393324 Force two-norm initial, final = 0.693512 3.45803e-07 Force max component initial, final = 0.665044 1.83514e-07 Final line search alpha, max atom move = 1 1.83514e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56749 | 0.56749 | 0.56749 | 0.0 | 84.19 Neigh | 0.031037 | 0.031037 | 0.031037 | 0.0 | 4.60 Comm | 0.018248 | 0.018248 | 0.018248 | 0.0 | 2.71 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.10 Other | | 0.05653 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116578 -392.89561 -392.89561 -182.09854 44.045505 -41.545745 -548.79537 -392.89561 0 1116600 -392.89895 -392.89895 -7.6355012 0.58980141 -12.257472 -11.238833 -392.89895 0 1116700 -392.89941 -392.89941 5.124761 7.692837 -5.3644701 13.045916 -392.89941 0 1116800 -392.89944 -392.89944 -1.3797453 -1.1203128 -3.1359557 0.1170325 -392.89944 0 1116900 -392.89944 -392.89944 1.473598 1.4829503 1.6871068 1.250737 -392.89944 0 1117000 -392.89944 -392.89944 -0.42666913 -0.36389041 -0.61763946 -0.29847753 -392.89944 0 1117100 -392.89944 -392.89944 -0.23447046 -0.22643304 -0.37861829 -0.098360064 -392.89944 0 1117200 -392.89944 -392.89944 -0.017248859 -0.074998636 0.015534685 0.0077173747 -392.89944 0 1117290 -392.89944 -392.89944 -0.066080802 -0.12705642 -0.015935004 -0.05525098 -392.89944 0 Loop time of 0.780371 on 1 procs for 712 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 = -392.895605615 -392.899442512 -392.899442512 Force two-norm initial, final = 0.688096 0.000173959 Force max component initial, final = 0.660771 0.000152901 Final line search alpha, max atom move = 1 0.000152901 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64987 | 0.64987 | 0.64987 | 0.0 | 83.28 Neigh | 0.044576 | 0.044576 | 0.044576 | 0.0 | 5.71 Comm | 0.021306 | 0.021306 | 0.021306 | 0.0 | 2.73 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.10 Other | | 0.06371 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117290 -392.9565 -392.9565 -150.22087 54.848933 -18.079738 -487.43181 -392.9565 0 1117300 -392.95863 -392.95863 82.642387 106.37694 219.95156 -78.401338 -392.95863 0 1117400 -392.95945 -392.95945 -2.1596045 -0.59136043 -2.7053574 -3.1820958 -392.95945 0 1117500 -392.95947 -392.95947 0.094013639 -0.055605084 -0.16454698 0.50219298 -392.95947 0 1117600 -392.95947 -392.95947 -1.4664172 -1.8729958 -0.74434495 -1.7819109 -392.95947 0 1117700 -392.95947 -392.95947 0.0064856232 0.057249217 -0.016919582 -0.020872765 -392.95947 0 1117800 -392.95947 -392.95947 0.012966126 0.021894515 0.010251856 0.0067520086 -392.95947 0 1117900 -392.95947 -392.95947 6.731884e-05 0.00012047637 4.5745315e-05 3.5734832e-05 -392.95947 0 1118000 -392.95947 -392.95947 -7.0685942e-06 -7.0170678e-06 -7.0589709e-06 -7.1297439e-06 -392.95947 0 1118021 -392.95947 -392.95947 1.1757558e-06 -4.4362059e-06 6.8962258e-06 1.0672474e-06 -392.95947 0 Loop time of 0.690499 on 1 procs for 731 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 = -392.956500649 -392.959471552 -392.959471552 Force two-norm initial, final = 0.611755 1.02857e-08 Force max component initial, final = 0.586704 8.29889e-09 Final line search alpha, max atom move = 1 8.29889e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53438 | 0.53438 | 0.53438 | 0.0 | 77.39 Neigh | 0.052723 | 0.052723 | 0.052723 | 0.0 | 7.64 Comm | 0.029543 | 0.029543 | 0.029543 | 0.0 | 4.28 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.11 Other | | 0.07292 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14241 Ave neighs/atom = 122.767 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118021 -393.00563 -393.00563 -107.48198 44.811631 7.9778006 -375.23537 -393.00563 0 1118100 -393.00738 -393.00738 -16.438341 -19.605156 -18.889052 -10.820814 -393.00738 0 1118200 -393.00739 -393.00739 0.29386862 0.87090888 -0.28629912 0.29699609 -393.00739 0 1118300 -393.00739 -393.00739 0.3005118 0.40804623 0.31536608 0.17812308 -393.00739 0 1118400 -393.00739 -393.00739 0.73731444 0.94582605 1.5300669 -0.26394966 -393.00739 0 1118500 -393.00739 -393.00739 0.094263028 -0.091083899 0.19246196 0.18141102 -393.00739 0 1118600 -393.00739 -393.00739 0.088792637 0.21972624 -0.016797122 0.063448795 -393.00739 0 1118700 -393.00739 -393.00739 0.012297886 0.037228861 0.00075037424 -0.0010855783 -393.00739 0 1118800 -393.00739 -393.00739 0.0015352605 0.0008050707 0.0025372297 0.001263481 -393.00739 0 1118900 -393.00739 -393.00739 -2.9876243e-06 -1.2802065e-05 -8.2651038e-06 1.2104296e-05 -393.00739 0 1118902 -393.00739 -393.00739 -3.9672076e-05 0.00024690645 -0.00023458968 -0.000131333 -393.00739 0 Loop time of 0.757777 on 1 procs for 881 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 = -393.005634804 -393.007390926 -393.007390926 Force two-norm initial, final = 0.471611 4.408e-07 Force max component initial, final = 0.45155 2.97024e-07 Final line search alpha, max atom move = 1 2.97024e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62015 | 0.62015 | 0.62015 | 0.0 | 81.84 Neigh | 0.029263 | 0.029263 | 0.029263 | 0.0 | 3.86 Comm | 0.023315 | 0.023315 | 0.023315 | 0.0 | 3.08 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.13 Other | | 0.08392 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118902 -393.037 -393.037 -71.565843 -7.3926289 24.140745 -231.44565 -393.037 0 1119000 -393.0377 -393.0377 -4.5617937 -3.9540354 -5.8317693 -3.8995763 -393.0377 0 1119100 -393.0377 -393.0377 0.44118741 0.14087992 1.7190451 -0.5363628 -393.0377 0 1119200 -393.0377 -393.0377 -0.56409339 0.11590495 -0.71361365 -1.0945715 -393.0377 0 1119300 -393.0377 -393.0377 0.0030314733 -0.044485827 -0.044499855 0.098080102 -393.0377 0 1119400 -393.0377 -393.0377 -0.087218329 -0.15969372 -0.25355989 0.15159862 -393.0377 0 1119500 -393.0377 -393.0377 0.00012349264 0.00013182807 0.00015494163 8.3708224e-05 -393.0377 0 1119600 -393.0377 -393.0377 4.1713426e-07 4.7292556e-07 1.2918042e-07 6.4929681e-07 -393.0377 0 1119700 -393.0377 -393.0377 -3.6335108e-09 6.3207394e-10 -8.797127e-09 -2.7354794e-09 -393.0377 0 1119705 -393.0377 -393.0377 3.8125009e-09 -7.4999326e-09 8.8217e-09 1.0115735e-08 -393.0377 0 Loop time of 0.694986 on 1 procs for 803 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 = -393.037004902 -393.037702154 -393.037702154 Force two-norm initial, final = 0.291511 2.03774e-11 Force max component initial, final = 0.278473 1.21723e-11 Final line search alpha, max atom move = 1 1.21723e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.554 | 0.554 | 0.554 | 0.0 | 79.71 Neigh | 0.018882 | 0.018882 | 0.018882 | 0.0 | 2.72 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 2.93 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.13 Other | | 0.1007 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12639 ave 12639 max 12639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12639 Ave neighs/atom = 108.957 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119705 -393.04756 -393.04756 -24.423438 -55.742627 41.356232 -58.883918 -393.04756 0 1119800 -393.04765 -393.04765 -3.4116702 -3.0043034 -1.0604534 -6.1702537 -393.04765 0 1119900 -393.04765 -393.04765 0.19228047 -1.2194751 0.7413729 1.0549436 -393.04765 0 1120000 -393.04765 -393.04765 -0.43528493 -0.34684246 0.38111385 -1.3401262 -393.04765 0 1120100 -393.04765 -393.04765 0.018065646 0.0068958725 -0.19004003 0.2373411 -393.04765 0 1120200 -393.04765 -393.04765 0.0025738916 0.0097881405 -0.016117291 0.014050825 -393.04765 0 1120293 -393.04765 -393.04765 -0.00036305073 -9.5679229e-07 -0.00033552073 -0.00075267468 -393.04765 0 Loop time of 0.43496 on 1 procs for 588 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 = -393.047561148 -393.047651803 -393.047651803 Force two-norm initial, final = 0.113449 1.86767e-06 Force max component initial, final = 0.0708415 9.05531e-07 Final line search alpha, max atom move = 1 9.05531e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37093 | 0.37093 | 0.37093 | 0.0 | 85.28 Neigh | 0.0096331 | 0.0096331 | 0.0096331 | 0.0 | 2.21 Comm | 0.012795 | 0.012795 | 0.012795 | 0.0 | 2.94 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.12 Other | | 0.04098 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120293 -393.03728 -393.03728 22.8282 -100.48947 57.035623 111.93845 -393.03728 0 1120300 -393.03739 -393.03739 -3.4039955 -0.81683908 -1.5759797 -7.8191677 -393.03739 0 1120400 -393.03743 -393.03743 0.21797535 0.33148491 -0.21842709 0.54086823 -393.03743 0 1120500 -393.03743 -393.03743 -0.65985125 -1.046221 -0.49659515 -0.4367376 -393.03743 0 1120600 -393.03743 -393.03743 0.053208917 0.068246851 0.23394974 -0.14256984 -393.03743 0 1120700 -393.03743 -393.03743 0.061841329 0.13779193 0.13078927 -0.083057218 -393.03743 0 1120800 -393.03743 -393.03743 2.221188e-05 -7.8779411e-05 0.00014060643 4.8086191e-06 -393.03743 0 1120812 -393.03743 -393.03743 4.565718e-05 5.9365597e-05 3.3743479e-05 4.3862465e-05 -393.03743 0 Loop time of 0.369838 on 1 procs for 519 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 = -393.037275342 -393.037429335 -393.037429335 Force two-norm initial, final = 0.196656 1.54635e-07 Force max component initial, final = 0.134666 7.14328e-08 Final line search alpha, max atom move = 1 7.14328e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31117 | 0.31117 | 0.31117 | 0.0 | 84.14 Neigh | 0.0095894 | 0.0095894 | 0.0095894 | 0.0 | 2.59 Comm | 0.011607 | 0.011607 | 0.011607 | 0.0 | 3.14 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.14 Other | | 0.03685 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13208 ave 13208 max 13208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13208 Ave neighs/atom = 113.862 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120812 -393.00908 -393.00908 53.241445 -153.67878 66.526149 246.87697 -393.00908 0 1120900 -393.00977 -393.00977 -1.2455957 -0.66667624 -1.750502 -1.3196089 -393.00977 0 1121000 -393.00977 -393.00977 -0.10631589 -0.66912674 0.54245423 -0.19227515 -393.00977 0 1121100 -393.00977 -393.00977 -0.14129438 0.022781463 -0.4863717 0.039707112 -393.00977 0 1121200 -393.00977 -393.00977 -0.98260965 -1.3277129 -0.39748718 -1.2226289 -393.00977 0 1121300 -393.00977 -393.00977 -0.0060715905 -0.025806778 0.0031292966 0.0044627102 -393.00977 0 1121400 -393.00977 -393.00977 4.2523317e-06 -7.5704351e-05 0.00010016439 -1.1703041e-05 -393.00977 0 1121500 -393.00977 -393.00977 -1.8885534e-08 -1.5400582e-07 -3.2615848e-08 1.2996506e-07 -393.00977 0 1121600 -393.00977 -393.00977 -4.7452614e-09 -1.9893005e-08 5.6266513e-09 3.0569688e-11 -393.00977 0 1121700 -393.00977 -393.00977 -3.2408754e-09 1.1546512e-09 -7.7922285e-09 -3.0850487e-09 -393.00977 0 1121708 -393.00977 -393.00977 -4.58757e-09 -1.1162461e-08 6.5276023e-09 -9.1278511e-09 -393.00977 0 Loop time of 0.735527 on 1 procs for 896 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 = -393.00908152 -393.009771356 -393.009771356 Force two-norm initial, final = 0.367389 1.96495e-11 Force max component initial, final = 0.29701 1.34337e-11 Final line search alpha, max atom move = 1 1.34337e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60788 | 0.60788 | 0.60788 | 0.0 | 82.65 Neigh | 0.019532 | 0.019532 | 0.019532 | 0.0 | 2.66 Comm | 0.020483 | 0.020483 | 0.020483 | 0.0 | 2.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.11 Other | | 0.08664 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121708 -392.96803 -392.96803 90.744735 -161.00827 80.812768 352.42971 -392.96803 0 1121800 -392.96944 -392.96944 -0.81160152 -1.796789 -0.46021483 -0.17780075 -392.96944 0 1121900 -392.96945 -392.96945 -0.15787301 -0.37057169 -0.093376148 -0.0096711978 -392.96945 0 1122000 -392.96945 -392.96945 -0.37393146 -0.090336877 -0.21769532 -0.81376218 -392.96945 0 1122100 -392.96945 -392.96945 -0.0018620086 -0.018899048 0.0067405914 0.0065724308 -392.96945 0 1122190 -392.96945 -392.96945 -0.020550462 0.0044102393 0.00088263744 -0.066944261 -392.96945 0 Loop time of 0.38552 on 1 procs for 482 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 = -392.968033215 -392.969446917 -392.969446917 Force two-norm initial, final = 0.489926 8.51413e-05 Force max component initial, final = 0.424027 8.05304e-05 Final line search alpha, max atom move = 1 8.05304e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30164 | 0.30164 | 0.30164 | 0.0 | 78.24 Neigh | 0.032771 | 0.032771 | 0.032771 | 0.0 | 8.50 Comm | 0.012563 | 0.012563 | 0.012563 | 0.0 | 3.26 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.13 Other | | 0.03799 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122190 -392.9208 -392.9208 128.45351 -131.8307 95.624847 421.5664 -392.9208 0 1122200 -392.92239 -392.92239 181.58984 109.8082 309.02821 125.93311 -392.92239 0 1122300 -392.92282 -392.92282 5.4326321 4.0135277 6.8109654 5.4734033 -392.92282 0 1122400 -392.92282 -392.92282 0.17078111 0.22589933 -0.044915315 0.33135933 -392.92282 0 1122500 -392.92282 -392.92282 -0.0065280015 -0.014527824 0.0088985268 -0.013954707 -392.92282 0 1122525 -392.92282 -392.92282 0.0016688087 0.002370243 0.001735101 0.00090108216 -392.92282 0 Loop time of 0.24587 on 1 procs for 335 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.920796745 -392.922821201 -392.922821201 Force two-norm initial, final = 0.561224 4.7765e-06 Force max component initial, final = 0.507274 2.8534e-06 Final line search alpha, max atom move = 1 2.8534e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18777 | 0.18777 | 0.18777 | 0.0 | 76.37 Neigh | 0.017424 | 0.017424 | 0.017424 | 0.0 | 7.09 Comm | 0.0082641 | 0.0082641 | 0.0082641 | 0.0 | 3.36 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.13 Other | | 0.032 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122525 -392.87333 -392.87333 141.82281 -117.88748 102.92283 440.43306 -392.87333 0 1122600 -392.87549 -392.87549 -2.8442912 -4.5466167 -0.11142932 -3.8748274 -392.87549 0 1122700 -392.87553 -392.87553 -0.33054028 0.15087726 0.44743299 -1.5899311 -392.87553 0 1122800 -392.87553 -392.87553 0.19898128 -0.97524657 1.2139716 0.35821877 -392.87553 0 1122900 -392.87553 -392.87553 0.55372798 0.60697428 0.5556539 0.49855576 -392.87553 0 1122990 -392.87553 -392.87553 -0.040102752 -0.052999312 -0.030276728 -0.037032216 -392.87553 0 Loop time of 0.306973 on 1 procs for 465 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.873328974 -392.875531102 -392.875531102 Force two-norm initial, final = 0.580725 8.67762e-05 Force max component initial, final = 0.530079 6.38152e-05 Final line search alpha, max atom move = 1 6.38152e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25244 | 0.25244 | 0.25244 | 0.0 | 82.24 Neigh | 0.012803 | 0.012803 | 0.012803 | 0.0 | 4.17 Comm | 0.010337 | 0.010337 | 0.010337 | 0.0 | 3.37 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.13 Other | | 0.03092 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122990 -392.82892 -392.82892 136.02678 -110.12444 101.56208 416.64269 -392.82892 0 1123000 -392.83049 -392.83049 22.381819 -110.06825 173.51602 3.6976842 -392.83049 0 1123100 -392.83087 -392.83087 -6.6599052 0.4477798 -9.5975168 -10.829979 -392.83087 0 1123200 -392.83088 -392.83088 -0.28389663 -0.37168471 -0.19080877 -0.28919642 -392.83088 0 1123300 -392.83088 -392.83088 -0.1924104 -0.27548787 -0.2521078 -0.049635529 -392.83088 0 1123400 -392.83088 -392.83088 -0.14723292 -0.14965805 -0.16894817 -0.12309255 -392.83088 0 1123481 -392.83088 -392.83088 0.00015189024 0.0003620768 -4.5614992e-05 0.00013920893 -392.83088 0 Loop time of 0.494835 on 1 procs for 491 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.828918011 -392.830882195 -392.830882195 Force two-norm initial, final = 0.550004 1.3981e-06 Force max component initial, final = 0.501557 4.3605e-07 Final line search alpha, max atom move = 1 4.3605e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41949 | 0.41949 | 0.41949 | 0.0 | 84.77 Neigh | 0.02266 | 0.02266 | 0.02266 | 0.0 | 4.58 Comm | 0.012279 | 0.012279 | 0.012279 | 0.0 | 2.48 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.09 Other | | 0.03986 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123481 -392.78999 -392.78999 128.93855 -68.722231 93.131703 362.40618 -392.78999 0 1123500 -392.79135 -392.79135 -7.6727892 -12.298779 -9.287176 -1.4324127 -392.79135 0 1123600 -392.79151 -392.79151 -0.3900894 -1.0850591 1.1823807 -1.2675897 -392.79151 0 1123700 -392.79152 -392.79152 -1.0903424 -1.9918569 -0.36658083 -0.91258931 -392.79152 0 1123800 -392.79152 -392.79152 0.46865334 0.80574736 0.49684958 0.10336308 -392.79152 0 1123900 -392.79152 -392.79152 -0.00045507876 -0.00025930981 0.0026441056 -0.0037500321 -392.79152 0 1124000 -392.79152 -392.79152 -4.4442939e-05 0.00022605137 -0.00099456714 0.00063518696 -392.79152 0 1124100 -392.79152 -392.79152 4.6181764e-06 6.5439981e-08 1.5475685e-05 -1.6865958e-06 -392.79152 0 1124164 -392.79152 -392.79152 -3.9229824e-08 -1.9580646e-07 -1.022557e-08 8.8342559e-08 -392.79152 0 Loop time of 0.901645 on 1 procs for 683 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 = -392.7899944 -392.791516288 -392.791516288 Force two-norm initial, final = 0.473705 3.97654e-10 Force max component initial, final = 0.436361 2.35842e-10 Final line search alpha, max atom move = 1 2.35842e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74925 | 0.74925 | 0.74925 | 0.0 | 83.10 Neigh | 0.039169 | 0.039169 | 0.039169 | 0.0 | 4.34 Comm | 0.016699 | 0.016699 | 0.016699 | 0.0 | 1.85 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.07 Other | | 0.09573 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124164 -392.75841 -392.75841 112.03125 -31.524071 77.700874 289.91696 -392.75841 0 1124200 -392.75937 -392.75937 30.388737 28.175762 36.311054 26.679395 -392.75937 0 1124300 -392.75943 -392.75943 -0.15150671 -1.0298408 -1.1051864 1.6805071 -392.75943 0 1124400 -392.75943 -392.75943 -0.31559961 -0.38285683 -0.38421554 -0.17972647 -392.75943 0 1124500 -392.75943 -392.75943 -0.060456949 -0.14167072 0.16829393 -0.20799406 -392.75943 0 1124600 -392.75943 -392.75943 -0.0051607294 0.012285501 -0.030233079 0.0024653895 -392.75943 0 1124700 -392.75943 -392.75943 5.1078182e-05 6.3240223e-05 5.9251056e-05 3.0743267e-05 -392.75943 0 1124785 -392.75943 -392.75943 -2.5784071e-05 -1.777793e-05 -3.5033664e-05 -2.454062e-05 -392.75943 0 Loop time of 0.457617 on 1 procs for 621 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 = -392.758409049 -392.759426247 -392.759426247 Force two-norm initial, final = 0.376711 5.59162e-08 Force max component initial, final = 0.349151 4.21977e-08 Final line search alpha, max atom move = 1 4.21977e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37518 | 0.37518 | 0.37518 | 0.0 | 81.99 Neigh | 0.015632 | 0.015632 | 0.015632 | 0.0 | 3.42 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 3.32 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.15 Other | | 0.0508 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124785 -392.73545 -392.73545 85.708888 -6.8716444 54.307364 209.69095 -392.73545 0 1124800 -392.73592 -392.73592 -6.5071277 55.234061 -73.044257 -1.7111874 -392.73592 0 1124900 -392.73599 -392.73599 -5.1022471 -6.423934 -6.8868406 -1.9959666 -392.73599 0 1125000 -392.73599 -392.73599 -1.2926848 -1.4756868 -1.1310954 -1.2712722 -392.73599 0 1125100 -392.736 -392.736 -1.3443919 -1.9061304 -2.2079817 0.08093645 -392.736 0 1125200 -392.736 -392.736 -0.15481892 -0.55942712 0.043137927 0.051832424 -392.736 0 1125300 -392.736 -392.736 0.0035147231 0.0016979733 0.003471975 0.0053742209 -392.736 0 1125400 -392.736 -392.736 0.00018777404 3.72803e-05 0.0011230842 -0.00059704242 -392.736 0 1125497 -392.736 -392.736 -2.0082055e-08 1.7522131e-07 -1.618009e-07 -7.3666575e-08 -392.736 0 Loop time of 0.493179 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.735447728 -392.736000365 -392.736000365 Force two-norm initial, final = 0.270934 9.82803e-09 Force max component initial, final = 0.25258 2.37728e-09 Final line search alpha, max atom move = 1 2.37728e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40563 | 0.40563 | 0.40563 | 0.0 | 82.25 Neigh | 0.018867 | 0.018867 | 0.018867 | 0.0 | 3.83 Comm | 0.016358 | 0.016358 | 0.016358 | 0.0 | 3.32 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.14 Other | | 0.05152 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13139 Ave neighs/atom = 113.267 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125497 -392.7217 -392.7217 47.255852 -6.1164177 26.597609 121.28636 -392.7217 0 1125500 -392.72172 -392.72172 68.422796 58.393839 40.908922 105.96563 -392.72172 0 1125600 -392.72189 -392.72189 -7.01388 -5.6987518 -11.643089 -3.6997987 -392.72189 0 1125700 -392.72189 -392.72189 0.8345821 0.79576005 1.0562025 0.65178377 -392.72189 0 1125800 -392.72189 -392.72189 0.0020544733 0.0023395278 -0.0030697545 0.0068936464 -392.72189 0 1125900 -392.72189 -392.72189 0.00024030864 0.0026804321 -0.0020565442 9.7037942e-05 -392.72189 0 1125944 -392.72189 -392.72189 0.00011662933 -0.00049581143 -0.00074344884 0.0015891482 -392.72189 0 Loop time of 0.308367 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.72169906 -392.721890643 -392.721890643 Force two-norm initial, final = 0.155607 2.33612e-06 Force max component initial, final = 0.146114 1.91443e-06 Final line search alpha, max atom move = 1 1.91443e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25161 | 0.25161 | 0.25161 | 0.0 | 81.59 Neigh | 0.013687 | 0.013687 | 0.013687 | 0.0 | 4.44 Comm | 0.010444 | 0.010444 | 0.010444 | 0.0 | 3.39 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.14 Other | | 0.03211 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125944 -392.71688 -392.71688 11.876022 -6.3194539 6.6618207 35.285701 -392.71688 0 1126000 -392.7169 -392.7169 0.30955152 0.72665631 0.81914923 -0.61715097 -392.7169 0 1126100 -392.7169 -392.7169 0.12324208 -0.21784832 0.21470133 0.37287324 -392.7169 0 1126200 -392.7169 -392.7169 0.019007177 -0.017142924 0.096634182 -0.022469725 -392.7169 0 1126300 -392.7169 -392.7169 -0.00056493206 -1.8759711e-05 -0.00091356637 -0.00076247009 -392.7169 0 1126400 -392.7169 -392.7169 1.1640793e-05 0.00016680339 8.9973833e-05 -0.00022185485 -392.7169 0 1126446 -392.7169 -392.7169 6.487226e-07 -6.4674387e-07 3.9206818e-06 -1.3277701e-06 -392.7169 0 Loop time of 0.347634 on 1 procs for 502 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.716879938 -392.716901197 -392.716901197 Force two-norm initial, final = 0.0460716 2.20535e-08 Force max component initial, final = 0.0425123 5.52256e-09 Final line search alpha, max atom move = 1 5.52256e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29443 | 0.29443 | 0.29443 | 0.0 | 84.70 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 1.06 Comm | 0.011283 | 0.011283 | 0.011283 | 0.0 | 3.25 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.14 Other | | 0.03766 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126446 -392.72081 -392.72081 -16.864736 8.0795899 -11.854787 -46.819013 -392.72081 0 1126500 -392.72084 -392.72084 -0.31767699 2.8581711 -1.4990196 -2.3121824 -392.72084 0 1126600 -392.72085 -392.72085 0.90971695 0.24572783 1.2295761 1.2538469 -392.72085 0 1126700 -392.72085 -392.72085 0.11773496 -0.21567652 0.21104413 0.35783727 -392.72085 0 1126800 -392.72085 -392.72085 0.021584234 0.024695202 0.019291889 0.02076561 -392.72085 0 1126885 -392.72085 -392.72085 -0.0012771877 0.0019777861 0.0066853235 -0.012494673 -392.72085 0 Loop time of 0.577166 on 1 procs for 439 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 = -392.720808547 -392.72084542 -392.72084542 Force two-norm initial, final = 0.0617883 1.72951e-05 Force max component initial, final = 0.0564089 1.5054e-05 Final line search alpha, max atom move = 1 1.5054e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49737 | 0.49737 | 0.49737 | 0.0 | 86.17 Neigh | 0.005039 | 0.005039 | 0.005039 | 0.0 | 0.87 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 4.53 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.07 Other | | 0.04815 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126885 -392.73382 -392.73382 -54.172552 4.2545776 -33.11529 -133.65694 -392.73382 0 1126900 -392.73403 -392.73403 -3.4387825 -5.4822116 -1.962293 -2.8718428 -392.73403 0 1127000 -392.73407 -392.73407 -1.4002128 1.8821183 -3.1215082 -2.9612486 -392.73407 0 1127100 -392.73407 -392.73407 -0.3949243 0.28196272 -0.69963837 -0.76709725 -392.73407 0 1127200 -392.73407 -392.73407 -0.049104801 -0.0091426607 -0.22909107 0.090919327 -392.73407 0 1127300 -392.73407 -392.73407 -0.0020339124 -0.0030134641 -0.0019655995 -0.0011226737 -392.73407 0 1127364 -392.73407 -392.73407 0.00050371505 -4.7698976e-05 0.0013820961 0.00017674801 -392.73407 0 Loop time of 0.528847 on 1 procs for 479 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.733822575 -392.734068759 -392.734068759 Force two-norm initial, final = 0.172437 1.68374e-06 Force max component initial, final = 0.161029 1.66499e-06 Final line search alpha, max atom move = 1 1.66499e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42632 | 0.42632 | 0.42632 | 0.0 | 80.61 Neigh | 0.0077412 | 0.0077412 | 0.0077412 | 0.0 | 1.46 Comm | 0.026421 | 0.026421 | 0.026421 | 0.0 | 5.00 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.10 Other | | 0.06776 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127364 -392.75608 -392.75608 -90.097763 6.2909071 -60.937702 -215.64649 -392.75608 0 1127400 -392.75668 -392.75668 1.691058 2.4332106 4.5740314 -1.9340681 -392.75668 0 1127500 -392.75671 -392.75671 -1.3951603 -0.97776029 -2.0589355 -1.148785 -392.75671 0 1127600 -392.75671 -392.75671 -1.1255238 -0.78270484 -2.3124396 -0.28142694 -392.75671 0 1127700 -392.75671 -392.75671 -0.79983584 0.03707699 -1.2484753 -1.1881092 -392.75671 0 1127800 -392.75672 -392.75672 -0.20289982 -0.24775667 -0.10659856 -0.25434423 -392.75672 0 1127900 -392.75672 -392.75672 -0.0005838342 -0.0004545841 -0.00044786426 -0.00084905424 -392.75672 0 1128000 -392.75672 -392.75672 -8.5055914e-05 -4.0605973e-05 -0.00011937617 -9.5185597e-05 -392.75672 0 1128100 -392.75672 -392.75672 -3.0690196e-06 -4.5685249e-06 -4.5282536e-06 -1.1028019e-07 -392.75672 0 1128200 -392.75672 -392.75672 7.9978795e-09 1.5187782e-08 7.4970867e-09 1.3087697e-09 -392.75672 0 1128220 -392.75672 -392.75672 -1.6016833e-09 -4.2825092e-09 1.1928873e-08 -1.2451413e-08 -392.75672 0 Loop time of 0.678618 on 1 procs for 856 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 = -392.756083147 -392.756716236 -392.756716236 Force two-norm initial, final = 0.280211 2.23871e-11 Force max component initial, final = 0.259784 1.50001e-11 Final line search alpha, max atom move = 1 1.50001e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54346 | 0.54346 | 0.54346 | 0.0 | 80.08 Neigh | 0.02209 | 0.02209 | 0.02209 | 0.0 | 3.26 Comm | 0.022496 | 0.022496 | 0.022496 | 0.0 | 3.32 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.14 Other | | 0.08945 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128220 -392.78697 -392.78697 -107.09414 34.619595 -78.796653 -277.10537 -392.78697 0 1128300 -392.78802 -392.78802 -5.994689 -0.83034411 -12.32612 -4.8276028 -392.78802 0 1128400 -392.78803 -392.78803 -0.0032533393 -0.29613021 0.016326663 0.27004353 -392.78803 0 1128500 -392.78803 -392.78803 0.47075775 0.44627633 0.34625577 0.61974116 -392.78803 0 1128600 -392.78803 -392.78803 -0.1678995 0.17541588 -0.29832025 -0.38079413 -392.78803 0 1128700 -392.78803 -392.78803 -0.032254075 -0.10900586 -0.053271624 0.065515259 -392.78803 0 1128798 -392.78803 -392.78803 -0.014168406 0.0014205013 -0.0099314471 -0.033994273 -392.78803 0 Loop time of 0.46338 on 1 procs for 578 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 = -392.786969506 -392.788032241 -392.788032241 Force two-norm initial, final = 0.362622 7.58977e-05 Force max component initial, final = 0.333769 4.09473e-05 Final line search alpha, max atom move = 1 4.09473e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37185 | 0.37185 | 0.37185 | 0.0 | 80.25 Neigh | 0.02335 | 0.02335 | 0.02335 | 0.0 | 5.04 Comm | 0.016832 | 0.016832 | 0.016832 | 0.0 | 3.63 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.15 Other | | 0.05056 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128798 -392.82503 -392.82503 -111.9429 72.803918 -89.595432 -319.03718 -392.82503 0 1128800 -392.82512 -392.82512 -32.209135 -54.106698 -51.359398 8.8386918 -392.82512 0 1128900 -392.82646 -392.82646 -0.89892714 -10.459503 8.7683482 -1.0056269 -392.82646 0 1129000 -392.82647 -392.82647 3.0029112 2.2994169 4.9676827 1.7416342 -392.82647 0 1129100 -392.82647 -392.82647 0.2991638 0.41910707 1.37563 -0.89724563 -392.82647 0 1129200 -392.82647 -392.82647 -0.40748433 -0.47206418 -0.43620957 -0.31417925 -392.82647 0 1129300 -392.82647 -392.82647 0.031624915 0.042308597 0.023024181 0.029541966 -392.82647 0 1129376 -392.82647 -392.82647 -0.017996432 -0.020687221 -0.016223193 -0.017078883 -392.82647 0 Loop time of 0.663325 on 1 procs for 578 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 = -392.825030059 -392.826474494 -392.826474494 Force two-norm initial, final = 0.423835 4.421e-05 Force max component initial, final = 0.384202 2.49041e-05 Final line search alpha, max atom move = 1 2.49041e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5049 | 0.5049 | 0.5049 | 0.0 | 76.12 Neigh | 0.062 | 0.062 | 0.062 | 0.0 | 9.35 Comm | 0.017271 | 0.017271 | 0.017271 | 0.0 | 2.60 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.11 Other | | 0.07833 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 81 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129376 -392.86799 -392.86799 -108.29254 112.18838 -94.212199 -342.85379 -392.86799 0 1129400 -392.86951 -392.86951 -3.9226612 16.414255 -8.0012691 -20.18097 -392.86951 0 1129500 -392.86969 -392.86969 -12.174952 -14.777503 -24.687867 2.9405137 -392.86969 0 1129600 -392.8697 -392.8697 0.094948259 -0.4223295 -0.23885655 0.94603083 -392.8697 0 1129700 -392.8697 -392.8697 -0.010043182 0.0063900295 -0.00059150943 -0.035928066 -392.8697 0 1129800 -392.8697 -392.8697 -7.9851674e-07 -1.2637892e-06 -1.3974069e-05 1.2842308e-05 -392.8697 0 1129900 -392.8697 -392.8697 -9.6036412e-08 -1.2397419e-07 -8.7757576e-08 -7.6377471e-08 -392.8697 0 1129906 -392.8697 -392.8697 -4.2900909e-08 -1.7794373e-08 -2.5578471e-08 -8.5329882e-08 -392.8697 0 Loop time of 0.505346 on 1 procs for 530 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.867985532 -392.86969649 -392.86969649 Force two-norm initial, final = 0.465232 1.11917e-10 Force max component initial, final = 0.4128 1.0275e-10 Final line search alpha, max atom move = 1 1.0275e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39767 | 0.39767 | 0.39767 | 0.0 | 78.69 Neigh | 0.042134 | 0.042134 | 0.042134 | 0.0 | 8.34 Comm | 0.016748 | 0.016748 | 0.016748 | 0.0 | 3.31 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.12 Other | | 0.04805 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129906 -392.91323 -392.91323 -116.41906 110.64831 -93.86767 -366.0378 -392.91323 0 1130000 -392.91516 -392.91516 -15.851062 -16.408805 -18.617882 -12.5265 -392.91516 0 1130100 -392.91517 -392.91517 0.087404845 1.4386804 -0.8846801 -0.29178574 -392.91517 0 1130200 -392.91517 -392.91517 -0.017478332 0.070756403 -0.020957512 -0.10223389 -392.91517 0 1130300 -392.91517 -392.91517 -0.071590712 -0.11532617 -0.060672505 -0.038773462 -392.91517 0 1130400 -392.91517 -392.91517 -0.00037419193 0.0011973671 -0.00032261038 -0.0019973326 -392.91517 0 1130500 -392.91517 -392.91517 -7.4750857e-06 1.0622366e-07 3.6556582e-05 -5.9088063e-05 -392.91517 0 1130600 -392.91517 -392.91517 -8.1662873e-07 -1.1471257e-06 -6.8083001e-07 -6.219305e-07 -392.91517 0 1130700 -392.91517 -392.91517 1.5317195e-08 1.5692356e-08 1.8572449e-08 1.1686779e-08 -392.91517 0 1130710 -392.91517 -392.91517 1.7290251e-08 1.2402186e-08 3.698253e-09 3.5770314e-08 -392.91517 0 Loop time of 0.737288 on 1 procs for 804 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.91323337 -392.915166355 -392.915166355 Force two-norm initial, final = 0.491038 5.33807e-11 Force max component initial, final = 0.440626 4.30649e-11 Final line search alpha, max atom move = 1 4.30649e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60678 | 0.60678 | 0.60678 | 0.0 | 82.30 Neigh | 0.025208 | 0.025208 | 0.025208 | 0.0 | 3.42 Comm | 0.034032 | 0.034032 | 0.034032 | 0.0 | 4.62 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.12 Other | | 0.07021 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130710 -392.95803 -392.95803 -106.90041 124.95649 -86.538849 -359.11885 -392.95803 0 1130800 -392.95981 -392.95981 -3.0265232 -1.9476468 3.0273216 -10.159244 -392.95981 0 1130900 -392.95983 -392.95983 -0.42575856 0.57309294 -1.2879435 -0.56242514 -392.95983 0 1131000 -392.95983 -392.95983 -0.25546606 -0.44967556 -0.13739005 -0.17933255 -392.95983 0 1131100 -392.95983 -392.95983 -0.05016155 -0.054666036 -0.053843489 -0.041975124 -392.95983 0 1131200 -392.95983 -392.95983 0.0036977559 0.0042629774 0.0048709484 0.0019593418 -392.95983 0 1131300 -392.95983 -392.95983 1.3873988e-06 -0.00016356036 5.4006715e-05 0.00011371584 -392.95983 0 1131318 -392.95983 -392.95983 -3.5058918e-07 -8.342596e-05 -0.00014156398 0.00022393818 -392.95983 0 Loop time of 0.852022 on 1 procs for 608 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.958031373 -392.959829796 -392.959829796 Force two-norm initial, final = 0.484992 3.57273e-07 Force max component initial, final = 0.432204 2.69555e-07 Final line search alpha, max atom move = 1 2.69555e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59374 | 0.59374 | 0.59374 | 0.0 | 69.69 Neigh | 0.083807 | 0.083807 | 0.083807 | 0.0 | 9.84 Comm | 0.048692 | 0.048692 | 0.048692 | 0.0 | 5.71 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.07 Other | | 0.1251 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131318 -392.99696 -392.99696 -72.878585 153.88686 -73.309176 -299.21344 -392.99696 0 1131400 -392.99816 -392.99816 10.982251 2.3304321 7.9366007 22.679719 -392.99816 0 1131500 -392.99818 -392.99818 0.6109417 0.085168851 1.1562403 0.59141591 -392.99818 0 1131600 -392.99818 -392.99818 -0.58887161 0.23779272 0.03078651 -2.035194 -392.99818 0 1131700 -392.99818 -392.99818 0.48344445 0.77005591 -0.15765181 0.83792925 -392.99818 0 1131800 -392.99818 -392.99818 6.3393359e-05 0.014224512 -0.009147086 -0.0048872458 -392.99818 0 1131900 -392.99818 -392.99818 0.00096961467 0.0080000827 -0.0050978463 6.6076145e-06 -392.99818 0 1132000 -392.99818 -392.99818 0.00017733716 0.00016518501 0.00036529522 1.5312448e-06 -392.99818 0 1132100 -392.99818 -392.99818 6.6859002e-09 -4.3050568e-09 -5.9368649e-09 3.0299622e-08 -392.99818 0 1132139 -392.99818 -392.99818 -2.1802649e-08 -2.4623113e-08 -2.1404556e-08 -1.9380278e-08 -392.99818 0 Loop time of 0.574328 on 1 procs for 821 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.99695691 -392.99818226 -392.99818226 Force two-norm initial, final = 0.426244 5.05279e-11 Force max component initial, final = 0.360038 2.96161e-11 Final line search alpha, max atom move = 1 2.96161e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46591 | 0.46591 | 0.46591 | 0.0 | 81.12 Neigh | 0.027358 | 0.027358 | 0.027358 | 0.0 | 4.76 Comm | 0.019709 | 0.019709 | 0.019709 | 0.0 | 3.43 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.13 Other | | 0.06047 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132139 -393.02357 -393.02357 -38.538091 144.35093 -61.833617 -198.13158 -393.02357 0 1132200 -393.0241 -393.0241 2.1522272 -12.093365 9.7143884 8.835658 -393.0241 0 1132300 -393.02411 -393.02411 0.24879803 -0.44339589 0.070087963 1.119702 -393.02411 0 1132400 -393.02411 -393.02411 0.60650473 0.38916741 0.68182473 0.74852206 -393.02411 0 1132500 -393.02411 -393.02411 -0.01401269 0.016554178 -0.037994034 -0.020598214 -393.02411 0 1132600 -393.02411 -393.02411 -0.0010451133 -0.01735005 0.00044727986 0.01376743 -393.02411 0 1132679 -393.02411 -393.02411 0.0010280116 0.0010322586 0.0010502024 0.0010015739 -393.02411 0 Loop time of 0.364451 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.023574659 -393.024113271 -393.024113271 Force two-norm initial, final = 0.311126 2.72485e-06 Force max component initial, final = 0.238377 1.26357e-06 Final line search alpha, max atom move = 1 1.26357e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29698 | 0.29698 | 0.29698 | 0.0 | 81.49 Neigh | 0.016096 | 0.016096 | 0.016096 | 0.0 | 4.42 Comm | 0.012472 | 0.012472 | 0.012472 | 0.0 | 3.42 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.14 Other | | 0.03829 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132679 -393.03303 -393.03303 -8.6686532 94.556796 -53.50157 -67.061186 -393.03303 0 1132700 -393.0331 -393.0331 14.947155 31.36499 9.0042402 4.4722352 -393.0331 0 1132800 -393.03311 -393.03311 -3.6690175 -2.322582 -4.348963 -4.3355076 -393.03311 0 1132900 -393.03311 -393.03311 1.3334839 1.513105 1.1082135 1.3791332 -393.03311 0 1133000 -393.03311 -393.03311 0.36603716 0.50534092 0.17646186 0.4163087 -393.03311 0 1133100 -393.03311 -393.03311 0.0095340395 -0.073518643 0.10606588 -0.0039451202 -393.03311 0 1133200 -393.03311 -393.03311 0.00056020457 0.0030204129 0.00034690219 -0.0016867013 -393.03311 0 1133300 -393.03311 -393.03311 0.00038186658 1.9651403e-05 0.00096710765 0.00015884068 -393.03311 0 1133399 -393.03311 -393.03311 8.8507682e-06 5.1172576e-06 1.1739186e-05 9.695861e-06 -393.03311 0 Loop time of 0.492692 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.033030467 -393.033113293 -393.033113293 Force two-norm initial, final = 0.155476 1.01783e-07 Force max component initial, final = 0.113755 1.80323e-08 Final line search alpha, max atom move = 1 1.80323e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41639 | 0.41639 | 0.41639 | 0.0 | 84.51 Neigh | 0.0052669 | 0.0052669 | 0.0052669 | 0.0 | 1.07 Comm | 0.016127 | 0.016127 | 0.016127 | 0.0 | 3.27 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.14 Other | | 0.05411 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133399 -393.02234 -393.02234 34.935862 51.040129 -38.974917 92.742373 -393.02234 0 1133400 -393.02235 -393.02235 -39.443562 -28.397177 -62.508319 -27.425189 -393.02235 0 1133500 -393.0225 -393.0225 0.39497821 0.5875529 0.8460101 -0.24862838 -393.0225 0 1133600 -393.0225 -393.0225 0.079203093 0.063096076 0.18244144 -0.0079282367 -393.0225 0 1133700 -393.0225 -393.0225 -0.0022725636 0.0080110181 0.027594477 -0.042423187 -393.0225 0 1133800 -393.0225 -393.0225 -0.0004007704 -0.00042747355 -0.00039605624 -0.00037878141 -393.0225 0 1133900 -393.0225 -393.0225 -7.0824287e-08 -4.7511816e-07 3.1951206e-07 -5.6866761e-08 -393.0225 0 1133913 -393.0225 -393.0225 2.2227022e-07 2.1024417e-07 2.1205026e-07 2.4451623e-07 -393.0225 0 Loop time of 0.335998 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.022341784 -393.022501565 -393.022501565 Force two-norm initial, final = 0.141504 4.72912e-10 Force max component initial, final = 0.111571 2.9415e-10 Final line search alpha, max atom move = 1 2.9415e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28129 | 0.28129 | 0.28129 | 0.0 | 83.72 Neigh | 0.0061412 | 0.0061412 | 0.0061412 | 0.0 | 1.83 Comm | 0.011162 | 0.011162 | 0.011162 | 0.0 | 3.32 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.14 Other | | 0.03684 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133913 -392.99135 -392.99135 78.386274 -0.8656008 -22.758604 258.78303 -392.99135 0 1134000 -392.99224 -392.99224 -2.976877 -1.392464 -6.4432163 -1.0949507 -392.99224 0 1134100 -392.99225 -392.99225 0.18937132 0.02761933 -0.58343636 1.123931 -392.99225 0 1134200 -392.99225 -392.99225 -0.0093384684 -0.011014581 -0.009070905 -0.0079299196 -392.99225 0 1134272 -392.99225 -392.99225 -0.00027881858 -0.00028057983 -0.00029807891 -0.00025779701 -392.99225 0 Loop time of 0.328035 on 1 procs for 359 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 = -392.991345004 -392.992245604 -392.992245604 Force two-norm initial, final = 0.326435 8.86436e-07 Force max component initial, final = 0.311337 3.58665e-07 Final line search alpha, max atom move = 1 3.58665e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26293 | 0.26293 | 0.26293 | 0.0 | 80.15 Neigh | 0.015611 | 0.015611 | 0.015611 | 0.0 | 4.76 Comm | 0.0088463 | 0.0088463 | 0.0088463 | 0.0 | 2.70 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.09 Other | | 0.04026 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134272 -392.94303 -392.94303 117.76541 -52.265175 -4.8523146 410.41373 -392.94303 0 1134300 -392.94496 -392.94496 -1.0636217 -15.48999 -12.747686 25.046811 -392.94496 0 1134400 -392.9451 -392.9451 0.57566559 -0.65204597 1.0118752 1.3671675 -392.9451 0 1134500 -392.9451 -392.9451 0.28568768 0.75347234 0.32393862 -0.22034792 -392.9451 0 1134600 -392.9451 -392.9451 0.22454011 0.40735524 -0.34632519 0.61259028 -392.9451 0 1134700 -392.9451 -392.9451 0.020342981 -0.053173072 0.095033306 0.019168709 -392.9451 0 1134753 -392.9451 -392.9451 -0.029056607 -0.042798903 -0.018378769 -0.025992149 -392.9451 0 Loop time of 0.51635 on 1 procs for 481 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 = -392.94303483 -392.94509967 -392.94509967 Force two-norm initial, final = 0.517703 6.43949e-05 Force max component initial, final = 0.493817 5.15152e-05 Final line search alpha, max atom move = 1 5.15152e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45488 | 0.45488 | 0.45488 | 0.0 | 88.10 Neigh | 0.017672 | 0.017672 | 0.017672 | 0.0 | 3.42 Comm | 0.011058 | 0.011058 | 0.011058 | 0.0 | 2.14 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.08 Other | | 0.03222 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134753 -392.88324 -392.88324 164.39593 -63.678697 23.061997 533.8045 -392.88324 0 1134800 -392.88643 -392.88643 8.0121208 -6.116244 9.3631657 20.789441 -392.88643 0 1134900 -392.88655 -392.88655 0.85669588 0.84570247 0.87865583 0.84572936 -392.88655 0 1135000 -392.88656 -392.88656 -0.036668642 0.015148613 -0.052607159 -0.072547379 -392.88656 0 1135100 -392.88656 -392.88656 -0.03846226 -0.048809862 -0.012176557 -0.054400361 -392.88656 0 1135137 -392.88656 -392.88656 -0.0032467444 -0.0045719966 -0.0040194667 -0.0011487699 -392.88656 0 Loop time of 0.273005 on 1 procs for 384 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.883238262 -392.886555594 -392.886555594 Force two-norm initial, final = 0.67206 1.66007e-05 Force max component initial, final = 0.642396 5.50472e-06 Final line search alpha, max atom move = 1 5.50472e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21019 | 0.21019 | 0.21019 | 0.0 | 76.99 Neigh | 0.025546 | 0.025546 | 0.025546 | 0.0 | 9.36 Comm | 0.0098011 | 0.0098011 | 0.0098011 | 0.0 | 3.59 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.13 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.12 Other | | 0.02679 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135137 -392.81922 -392.81922 199.63509 -55.905831 46.962694 607.8484 -392.81922 0 1135200 -392.82328 -392.82328 18.075085 6.4203381 28.633093 19.171823 -392.82328 0 1135300 -392.82338 -392.82338 -0.88417865 0.74877471 -1.2288908 -2.1724198 -392.82338 0 1135400 -392.82338 -392.82338 0.3400889 0.21864188 0.49977349 0.30185134 -392.82338 0 1135500 -392.82338 -392.82338 0.70606333 1.4767857 0.47521716 0.16618716 -392.82338 0 1135600 -392.82338 -392.82338 -0.00013035961 -9.7801477e-05 -0.00010970253 -0.00018357482 -392.82338 0 1135700 -392.82338 -392.82338 -1.3691681e-06 -8.579864e-08 -2.0198863e-06 -2.0018195e-06 -392.82338 0 1135772 -392.82338 -392.82338 -2.1478251e-08 -2.0002302e-08 -1.4104704e-07 9.6614587e-08 -392.82338 0 Loop time of 0.621488 on 1 procs for 635 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 = -392.819217822 -392.823377593 -392.823377593 Force two-norm initial, final = 0.763805 2.88677e-10 Force max component initial, final = 0.731687 1.69829e-10 Final line search alpha, max atom move = 1 1.69829e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50116 | 0.50116 | 0.50116 | 0.0 | 80.64 Neigh | 0.032747 | 0.032747 | 0.032747 | 0.0 | 5.27 Comm | 0.015177 | 0.015177 | 0.015177 | 0.0 | 2.44 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.09 Other | | 0.07177 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13186 Ave neighs/atom = 113.672 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135772 -392.75707 -392.75707 209.68737 -51.613319 55.768788 624.90665 -392.75707 0 1135800 -392.76107 -392.76107 -7.9398986 -11.510521 -18.406407 6.0972321 -392.76107 0 1135900 -392.76137 -392.76137 -0.24543117 -4.6568463 9.2650944 -5.3445416 -392.76137 0 1136000 -392.76138 -392.76138 0.90029899 1.549474 1.6611009 -0.50967787 -392.76138 0 1136100 -392.76138 -392.76138 0.12719774 -0.23790391 0.37497547 0.24452167 -392.76138 0 1136200 -392.76138 -392.76138 0.0010212315 0.12682793 -0.14458363 0.020819396 -392.76138 0 1136300 -392.76138 -392.76138 0.0218951 0.021784111 0.031300638 0.012600551 -392.76138 0 1136400 -392.76138 -392.76138 1.253717e-05 -0.00030435775 -0.00071340247 0.0010553717 -392.76138 0 1136500 -392.76138 -392.76138 -1.2781703e-06 1.7645154e-05 2.223606e-05 -4.3715724e-05 -392.76138 0 1136600 -392.76138 -392.76138 1.1522285e-09 -4.1967615e-09 1.5133677e-09 6.1400792e-09 -392.76138 0 1136624 -392.76138 -392.76138 -2.1549228e-09 -2.2256224e-09 2.5486021e-09 -6.787748e-09 -392.76138 0 Loop time of 0.752338 on 1 procs for 852 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.75707416 -392.761375998 -392.761375998 Force two-norm initial, final = 0.784679 1.5814e-11 Force max component initial, final = 0.752459 8.17206e-12 Final line search alpha, max atom move = 1 8.17206e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63989 | 0.63989 | 0.63989 | 0.0 | 85.05 Neigh | 0.023056 | 0.023056 | 0.023056 | 0.0 | 3.06 Comm | 0.018841 | 0.018841 | 0.018841 | 0.0 | 2.50 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.10 Other | | 0.06968 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136624 -392.78936 -392.78936 -91.761179 -34.242569 21.150111 -262.19108 -392.78936 0 1136700 -392.79018 -392.79018 5.0509769 -10.40082 15.343037 10.210714 -392.79018 0 1136800 -392.7902 -392.7902 1.1406618 4.5630193 1.1321846 -2.2732186 -392.7902 0 1136900 -392.7902 -392.7902 0.73106719 0.97268297 0.026418467 1.1941001 -392.7902 0 1137000 -392.7902 -392.7902 -0.04090464 -0.14921306 0.089060614 -0.062561476 -392.7902 0 1137071 -392.7902 -392.7902 0.031611752 0.090256674 -0.027110824 0.031689407 -392.7902 0 Loop time of 0.547979 on 1 procs for 447 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 = -392.789360481 -392.790196384 -392.790196384 Force two-norm initial, final = 0.330473 0.000122419 Force max component initial, final = 0.315817 0.0001087 Final line search alpha, max atom move = 1 0.0001087 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40175 | 0.40175 | 0.40175 | 0.0 | 73.31 Neigh | 0.098121 | 0.098121 | 0.098121 | 0.0 | 17.91 Comm | 0.012729 | 0.012729 | 0.012729 | 0.0 | 2.32 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.09 Other | | 0.03478 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137071 -392.73052 -392.73052 189.03164 -69.184853 55.219125 581.06066 -392.73052 0 1137100 -392.73386 -392.73386 -1.6323027 6.5408308 2.4747657 -13.912505 -392.73386 0 1137200 -392.73413 -392.73413 4.6849986 -1.6280769 7.561913 8.1211596 -392.73413 0 1137300 -392.73413 -392.73413 -0.15377496 -0.02038556 -2.4551968 2.0142575 -392.73413 0 1137400 -392.73413 -392.73413 -0.063144411 -0.16080085 -0.19905843 0.17042605 -392.73413 0 1137481 -392.73413 -392.73413 -7.8717122e-05 0.00044285895 6.0113014e-05 -0.00073912333 -392.73413 0 Loop time of 0.322687 on 1 procs for 410 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 = -392.730520216 -392.734129694 -392.734129694 Force two-norm initial, final = 0.731417 2.08219e-06 Force max component initial, final = 0.699792 8.90032e-07 Final line search alpha, max atom move = 1 8.90032e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24943 | 0.24943 | 0.24943 | 0.0 | 77.30 Neigh | 0.028114 | 0.028114 | 0.028114 | 0.0 | 8.71 Comm | 0.01154 | 0.01154 | 0.01154 | 0.0 | 3.58 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.14 Other | | 0.03306 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137481 -392.68109 -392.68109 147.81619 -108.97406 44.328145 508.09448 -392.68109 0 1137500 -392.68346 -392.68346 -17.909888 -23.504369 -6.2435502 -23.981743 -392.68346 0 1137600 -392.6838 -392.6838 -1.4367441 1.9994459 -0.76621301 -5.5434653 -392.6838 0 1137700 -392.68381 -392.68381 -0.80509492 -2.3135229 0.067020045 -0.16878191 -392.68381 0 1137800 -392.68381 -392.68381 -0.043612964 -0.028804681 -0.066377226 -0.035656983 -392.68381 0 1137900 -392.68381 -392.68381 -0.07188441 -0.078791806 0.076904912 -0.21376634 -392.68381 0 1138000 -392.68381 -392.68381 -0.00023623886 -0.0010919913 0.0008461192 -0.00046284445 -392.68381 0 1138022 -392.68381 -392.68381 -9.4487244e-06 7.5923778e-06 -4.3471691e-05 7.5331396e-06 -392.68381 0 Loop time of 0.717854 on 1 procs for 541 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 = -392.681094035 -392.683813083 -392.683813083 Force two-norm initial, final = 0.648385 1.07746e-07 Force max component initial, final = 0.612108 5.23811e-08 Final line search alpha, max atom move = 1 5.23811e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60505 | 0.60505 | 0.60505 | 0.0 | 84.29 Neigh | 0.028226 | 0.028226 | 0.028226 | 0.0 | 3.93 Comm | 0.014124 | 0.014124 | 0.014124 | 0.0 | 1.97 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.08 Other | | 0.06978 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138022 -392.6378 -392.6378 118.42986 -99.272644 32.616808 421.94541 -392.6378 0 1138100 -392.63968 -392.63968 1.6613878 1.459976 2.6314208 0.89276664 -392.63968 0 1138200 -392.63969 -392.63969 -0.46002746 -1.1094841 -0.60462314 0.33402481 -392.63969 0 1138300 -392.63969 -392.63969 0.07261999 0.55083896 0.32868778 -0.66166678 -392.63969 0 1138400 -392.63969 -392.63969 -0.21100989 -0.18075829 -0.22009187 -0.23217952 -392.63969 0 1138500 -392.6397 -392.6397 -0.10330548 -0.10948106 -0.11675786 -0.083677503 -392.6397 0 1138600 -392.6397 -392.6397 -0.00071027818 0.0014791784 -0.014715117 0.011105104 -392.6397 0 1138627 -392.6397 -392.6397 0.011403806 0.014500239 0.0081486947 0.011562485 -392.6397 0 Loop time of 0.689279 on 1 procs for 605 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 = -392.637796379 -392.639695065 -392.639695065 Force two-norm initial, final = 0.541078 2.45442e-05 Force max component initial, final = 0.508449 1.7479e-05 Final line search alpha, max atom move = 1 1.7479e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59869 | 0.59869 | 0.59869 | 0.0 | 86.86 Neigh | 0.036238 | 0.036238 | 0.036238 | 0.0 | 5.26 Comm | 0.013643 | 0.013643 | 0.013643 | 0.0 | 1.98 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.08 Other | | 0.04003 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138627 -392.60218 -392.60218 107.76219 -47.10463 25.262604 345.12858 -392.60218 0 1138700 -392.60347 -392.60347 -37.905445 -35.111687 -30.221683 -48.382965 -392.60347 0 1138800 -392.60348 -392.60348 1.1796553 0.66123799 1.2178816 1.6598462 -392.60348 0 1138900 -392.60348 -392.60348 -0.3493294 -0.96287639 -0.32244237 0.23733055 -392.60348 0 1139000 -392.60348 -392.60348 0.016832348 0.0026334868 0.052672272 -0.0048087151 -392.60348 0 1139100 -392.60348 -392.60348 0.0036483311 0.01341193 -0.0029240898 0.00045715344 -392.60348 0 1139132 -392.60348 -392.60348 -1.7538999e-05 0.00034065189 5.6096224e-05 -0.00044936511 -392.60348 0 Loop time of 0.388814 on 1 procs for 505 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 = -392.602182593 -392.603484784 -392.603484784 Force two-norm initial, final = 0.435845 2.16546e-06 Force max component initial, final = 0.415967 5.41568e-07 Final line search alpha, max atom move = 1 5.41568e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30933 | 0.30933 | 0.30933 | 0.0 | 79.56 Neigh | 0.023303 | 0.023303 | 0.023303 | 0.0 | 5.99 Comm | 0.021066 | 0.021066 | 0.021066 | 0.0 | 5.42 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.12 Other | | 0.0346 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139132 -392.57584 -392.57584 91.105514 -8.4118924 17.762876 263.96556 -392.57584 0 1139200 -392.57661 -392.57661 -0.13132412 4.2363197 7.7912402 -12.421532 -392.57661 0 1139300 -392.57662 -392.57662 0.098103755 0.072193237 0.16289032 0.059227705 -392.57662 0 1139400 -392.57662 -392.57662 -0.0047151493 -0.16194005 0.14261539 0.0051792133 -392.57662 0 1139500 -392.57662 -392.57662 4.6222406e-07 3.1812555e-05 3.6564153e-05 -6.6990035e-05 -392.57662 0 1139538 -392.57662 -392.57662 4.1072865e-07 -7.959978e-05 8.2412688e-05 -1.5807215e-06 -392.57662 0 Loop time of 0.40863 on 1 procs for 406 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.575844341 -392.576623511 -392.576623511 Force two-norm initial, final = 0.330795 1.426e-07 Force max component initial, final = 0.318203 9.93619e-08 Final line search alpha, max atom move = 1 9.93619e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.324 | 0.324 | 0.324 | 0.0 | 79.29 Neigh | 0.024739 | 0.024739 | 0.024739 | 0.0 | 6.05 Comm | 0.009469 | 0.009469 | 0.009469 | 0.0 | 2.32 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.09 Other | | 0.04999 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139538 -392.559 -392.559 59.992227 1.6313327 3.0504066 175.29494 -392.559 0 1139600 -392.55934 -392.55934 -0.35074511 0.028261115 -0.17035764 -0.91013879 -392.55934 0 1139700 -392.55935 -392.55935 0.11426518 0.1781909 -0.18205893 0.34666355 -392.55935 0 1139800 -392.55935 -392.55935 0.23492264 0.21573388 0.15850433 0.33052971 -392.55935 0 1139900 -392.55935 -392.55935 -0.08934878 -0.13716881 -0.25221462 0.12133709 -392.55935 0 1140000 -392.55935 -392.55935 -0.029830973 -0.010777115 0.011216021 -0.089931826 -392.55935 0 1140100 -392.55935 -392.55935 0.00043575997 0.00049973343 0.0003286867 0.00047885978 -392.55935 0 1140200 -392.55935 -392.55935 -8.8129516e-07 -1.222863e-05 -4.9089494e-06 1.4493694e-05 -392.55935 0 1140221 -392.55935 -392.55935 -2.7947087e-05 -6.0292322e-06 -2.8154267e-05 -4.9657762e-05 -392.55935 0 Loop time of 0.458168 on 1 procs for 683 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 = -392.559004144 -392.559348423 -392.559348423 Force two-norm initial, final = 0.219 6.94102e-08 Force max component initial, final = 0.211345 5.98691e-08 Final line search alpha, max atom move = 1 5.98691e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38191 | 0.38191 | 0.38191 | 0.0 | 83.36 Neigh | 0.011713 | 0.011713 | 0.011713 | 0.0 | 2.56 Comm | 0.015329 | 0.015329 | 0.015329 | 0.0 | 3.35 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.14 Other | | 0.04841 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140221 -392.55093 -392.55093 26.195524 -5.3625714 -3.6604658 87.609608 -392.55093 0 1140300 -392.55101 -392.55101 -1.1312974 -0.35065281 -2.1146394 -0.92859998 -392.55101 0 1140400 -392.55101 -392.55101 -0.38454185 -0.80222471 -0.15231133 -0.19908951 -392.55101 0 1140500 -392.55101 -392.55101 -0.52286551 0.10291047 -0.62008021 -1.0514268 -392.55101 0 1140600 -392.55101 -392.55101 -0.034199102 0.061144081 -2.3399755 2.1762341 -392.55101 0 1140700 -392.55101 -392.55101 0.0015920812 -0.027109547 0.026115983 0.005769808 -392.55101 0 1140759 -392.55101 -392.55101 0.0065703948 0.0076387896 0.0078650002 0.0042073948 -392.55101 0 Loop time of 0.346198 on 1 procs for 538 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 = -392.550929868 -392.551013488 -392.551013488 Force two-norm initial, final = 0.109392 1.42734e-05 Force max component initial, final = 0.105638 9.48402e-06 Final line search alpha, max atom move = 1 9.48402e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29071 | 0.29071 | 0.29071 | 0.0 | 83.97 Neigh | 0.0074372 | 0.0074372 | 0.0074372 | 0.0 | 2.15 Comm | 0.011185 | 0.011185 | 0.011185 | 0.0 | 3.23 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.13 Other | | 0.03632 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140759 -392.55102 -392.55102 2.101855 2.3204561 -2.7537956 6.7389047 -392.55102 0 1140800 -392.55102 -392.55102 0.62989152 0.76222979 0.61375646 0.5136883 -392.55102 0 1140900 -392.55102 -392.55102 -0.026842847 0.07618445 -0.066681779 -0.09003121 -392.55102 0 1141000 -392.55102 -392.55102 -0.18118064 -0.24393202 -0.12787533 -0.17173458 -392.55102 0 1141100 -392.55102 -392.55102 -0.24978338 -0.21289963 -0.21345032 -0.32300019 -392.55102 0 1141200 -392.55102 -392.55102 0.00050252549 0.00057875471 0.0035360318 -0.00260721 -392.55102 0 1141300 -392.55102 -392.55102 2.3524731e-05 3.689391e-05 6.4381545e-05 -3.0701262e-05 -392.55102 0 1141356 -392.55102 -392.55102 3.5338069e-06 3.1657913e-06 8.8727811e-06 -1.4371518e-06 -392.55102 0 Loop time of 0.558131 on 1 procs for 597 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.551015763 -392.551021214 -392.551021214 Force two-norm initial, final = 0.0118265 1.65026e-08 Force max component initial, final = 0.00812601 1.06992e-08 Final line search alpha, max atom move = 1 1.06992e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43824 | 0.43824 | 0.43824 | 0.0 | 78.52 Neigh | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.21 Comm | 0.012358 | 0.012358 | 0.012358 | 0.0 | 2.21 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.10 Other | | 0.1057 | | | 18.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141356 -392.55944 -392.55944 -24.08343 6.0184377 -2.1607194 -76.108009 -392.55944 0 1141400 -392.55953 -392.55953 -1.2751833 -1.1987767 -1.0993553 -1.5274179 -392.55953 0 1141500 -392.55954 -392.55954 0.20050845 -0.46358067 0.19799018 0.86711585 -392.55954 0 1141600 -392.55954 -392.55954 -0.066950655 -0.09772486 0.45318631 -0.55631341 -392.55954 0 1141700 -392.55954 -392.55954 0.3998217 0.34050052 0.74236913 0.11659545 -392.55954 0 1141800 -392.55954 -392.55954 -0.039076296 -0.3613345 0.092876649 0.15122896 -392.55954 0 1141900 -392.55954 -392.55954 -0.019137234 0.0087962704 -0.043591118 -0.022616853 -392.55954 0 1142000 -392.55954 -392.55954 -0.025461272 -0.043183778 -0.022536965 -0.010663073 -392.55954 0 1142100 -392.55954 -392.55954 8.7787129e-06 -0.00039907424 -0.00010951969 0.00053493007 -392.55954 0 1142200 -392.55954 -392.55954 1.9546385e-06 -1.5148135e-06 4.5057014e-06 2.8730276e-06 -392.55954 0 1142288 -392.55954 -392.55954 1.8032878e-08 1.3073771e-08 1.5304454e-08 2.5720408e-08 -392.55954 0 Loop time of 0.694278 on 1 procs for 932 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.559441844 -392.559536779 -392.559536779 Force two-norm initial, final = 0.0969933 5.12432e-11 Force max component initial, final = 0.0917739 3.10149e-11 Final line search alpha, max atom move = 1 3.10149e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60199 | 0.60199 | 0.60199 | 0.0 | 86.71 Neigh | 0.0080833 | 0.0080833 | 0.0080833 | 0.0 | 1.16 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 2.79 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.12 Other | | 0.06385 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142288 -392.57702 -392.57702 -57.941567 0.85956416 -9.4526203 -165.23164 -392.57702 0 1142300 -392.57735 -392.57735 3.715787 2.5031107 -1.3305769 9.9748271 -392.57735 0 1142400 -392.57741 -392.57741 -2.726732 4.0142226 -3.9341251 -8.2602935 -392.57741 0 1142500 -392.57741 -392.57741 0.20234226 1.5220349 0.049094196 -0.96410229 -392.57741 0 1142600 -392.57741 -392.57741 0.25222431 -0.023246296 0.3696644 0.41025483 -392.57741 0 1142700 -392.57741 -392.57741 0.088353524 0.14091019 0.10065459 0.023495788 -392.57741 0 1142800 -392.57741 -392.57741 0.01680515 -0.051568059 0.087305262 0.014678246 -392.57741 0 1142900 -392.57741 -392.57741 0.023309451 0.031315407 0.019914119 0.018698825 -392.57741 0 1143000 -392.57741 -392.57741 -0.02167578 -0.05158661 -0.043914419 0.030473688 -392.57741 0 1143100 -392.57741 -392.57741 0.00021028027 0.00023472436 0.00017438176 0.00022173467 -392.57741 0 1143200 -392.57741 -392.57741 4.12778e-07 7.4448763e-07 1.4611975e-09 4.9238519e-07 -392.57741 0 1143300 -392.57741 -392.57741 2.4274235e-08 3.8372922e-08 1.7491462e-08 1.695832e-08 -392.57741 0 1143314 -392.57741 -392.57741 2.4919525e-09 2.938546e-09 9.0891716e-09 -4.5518601e-09 -392.57741 0 Loop time of 1.15533 on 1 procs for 1026 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 = -392.577021153 -392.577408069 -392.577408069 Force two-norm initial, final = 0.208136 1.73641e-11 Force max component initial, final = 0.199233 1.09582e-11 Final line search alpha, max atom move = 1 1.09582e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 88.33 Neigh | 0.01348 | 0.01348 | 0.01348 | 0.0 | 1.17 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 1.89 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.01315 | 0.01315 | 0.01315 | 0.0 | 1.14 Other | | 0.08627 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143314 -392.6045 -392.6045 -85.791141 15.294171 -22.133503 -250.53409 -392.6045 0 1143400 -392.60535 -392.60535 -38.18619 -27.079321 -52.580344 -34.898904 -392.60535 0 1143500 -392.60536 -392.60536 -0.014095225 -0.26777542 0.57015459 -0.34466484 -392.60536 0 1143600 -392.60536 -392.60536 0.79965245 0.8872993 1.1009188 0.41073925 -392.60536 0 1143700 -392.60536 -392.60536 -0.058405509 0.25088377 0.095948654 -0.52204895 -392.60536 0 1143800 -392.60536 -392.60536 0.0096161432 0.0061206382 0.012652498 0.010075293 -392.60536 0 1143862 -392.60536 -392.60536 -0.00020056077 0.0044502258 -0.0014052344 -0.0036466737 -392.60536 0 Loop time of 0.518899 on 1 procs for 548 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 = -392.604498275 -392.605360913 -392.605360913 Force two-norm initial, final = 0.315798 7.15855e-06 Force max component initial, final = 0.302054 5.36425e-06 Final line search alpha, max atom move = 1 5.36425e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43028 | 0.43028 | 0.43028 | 0.0 | 82.92 Neigh | 0.012597 | 0.012597 | 0.012597 | 0.0 | 2.43 Comm | 0.011552 | 0.011552 | 0.011552 | 0.0 | 2.23 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.09 Other | | 0.0639 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143862 -392.64165 -392.64165 -96.105107 57.179696 -27.270802 -318.22422 -392.64165 0 1143900 -392.64295 -392.64295 -13.876936 -43.211534 -5.6559241 7.2366502 -392.64295 0 1144000 -392.64303 -392.64303 1.2393646 -2.3941728 2.1662301 3.9460367 -392.64303 0 1144100 -392.64303 -392.64303 0.095489269 0.040354516 0.18182258 0.064290712 -392.64303 0 1144200 -392.64303 -392.64303 -0.0038174443 -0.0059693594 0.0078529577 -0.013335931 -392.64303 0 1144300 -392.64303 -392.64303 -6.0614626e-06 -5.1321314e-05 -1.961791e-05 5.2754836e-05 -392.64303 0 1144400 -392.64303 -392.64303 1.059466e-06 9.7359859e-07 8.0408731e-07 1.4007122e-06 -392.64303 0 1144500 -392.64303 -392.64303 -1.0909609e-09 -6.7751834e-09 2.3172174e-09 1.1850832e-09 -392.64303 0 1144517 -392.64303 -392.64303 1.2508031e-08 9.0303642e-09 1.4798185e-08 1.3695545e-08 -392.64303 0 Loop time of 0.858515 on 1 procs for 655 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.641651558 -392.643032171 -392.643032171 Force two-norm initial, final = 0.40578 2.67491e-11 Force max component initial, final = 0.383597 1.78349e-11 Final line search alpha, max atom move = 1 1.78349e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69239 | 0.69239 | 0.69239 | 0.0 | 80.65 Neigh | 0.065155 | 0.065155 | 0.065155 | 0.0 | 7.59 Comm | 0.026532 | 0.026532 | 0.026532 | 0.0 | 3.09 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.08 Other | | 0.07364 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144517 -392.68684 -392.68684 -98.025249 107.46152 -32.875791 -368.66147 -392.68684 0 1144600 -392.68869 -392.68869 -29.356595 -38.082824 -9.4359784 -40.550983 -392.68869 0 1144700 -392.68871 -392.68871 0.039143493 0.089126995 0.077018752 -0.048715268 -392.68871 0 1144800 -392.68871 -392.68871 -0.011399363 -0.054416491 0.16841646 -0.14819806 -392.68871 0 1144900 -392.68871 -392.68871 0.00035513113 0.030132875 -0.03770087 0.0086333891 -392.68871 0 1144908 -392.68871 -392.68871 0.00072428624 -0.0023539709 0.0006970462 0.0038297834 -392.68871 0 Loop time of 0.3564 on 1 procs for 391 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.686841521 -392.688713654 -392.688713654 Force two-norm initial, final = 0.481164 2.14646e-05 Force max component initial, final = 0.444306 5.28303e-06 Final line search alpha, max atom move = 1 5.28303e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27948 | 0.27948 | 0.27948 | 0.0 | 78.42 Neigh | 0.0309 | 0.0309 | 0.0309 | 0.0 | 8.67 Comm | 0.01177 | 0.01177 | 0.01177 | 0.0 | 3.30 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.12 Other | | 0.03375 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144908 -392.73807 -392.73807 -120.34261 105.83145 -43.219669 -423.63962 -392.73807 0 1145000 -392.74057 -392.74057 0.65992366 -3.840746 1.8431248 3.9773921 -392.74057 0 1145100 -392.74057 -392.74057 -0.65801709 -4.0240063 1.0744621 0.97549292 -392.74057 0 1145200 -392.74057 -392.74057 2.865499 4.4718837 2.618691 1.5059225 -392.74057 0 1145300 -392.74058 -392.74058 -0.064866419 -0.12249903 -0.63979959 0.56769936 -392.74058 0 1145400 -392.74058 -392.74058 -0.06796148 -0.24159123 -0.28318821 0.32089499 -392.74058 0 1145500 -392.74058 -392.74058 -0.061683427 -0.19470178 0.14187532 -0.13222382 -392.74058 0 1145600 -392.74058 -392.74058 -0.046015276 0.076095232 -0.046549351 -0.16759171 -392.74058 0 1145700 -392.74058 -392.74058 -0.0040011643 -0.0067620785 0.0019383659 -0.0071797804 -392.74058 0 1145800 -392.74058 -392.74058 -0.00081509953 -0.0011017209 -0.0010172966 -0.0003262811 -392.74058 0 1145834 -392.74058 -392.74058 -0.0028382496 -0.0024477244 -0.0040239479 -0.0020430764 -392.74058 0 Loop time of 0.938398 on 1 procs for 926 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 = -392.738073856 -392.740575623 -392.740575623 Force two-norm initial, final = 0.548082 6.2912e-06 Force max component initial, final = 0.510458 4.84765e-06 Final line search alpha, max atom move = 1 4.84765e-06 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75405 | 0.75405 | 0.75405 | 0.0 | 80.36 Neigh | 0.020328 | 0.020328 | 0.020328 | 0.0 | 2.17 Comm | 0.03995 | 0.03995 | 0.03995 | 0.0 | 4.26 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.11 Other | | 0.1229 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145834 -392.79491 -392.79491 -159.88118 60.922696 -52.484588 -488.08166 -392.79491 0 1145900 -392.79808 -392.79808 -1.5504725 -4.6608224 -6.1029709 6.1123757 -392.79808 0 1146000 -392.79816 -392.79816 -0.76531489 -1.4239186 0.34375723 -1.2157833 -392.79816 0 1146100 -392.79816 -392.79816 -0.019388285 -0.11262309 -0.019990529 0.074448766 -392.79816 0 1146200 -392.79816 -392.79816 0.050598324 0.066015826 0.088580602 -0.0028014571 -392.79816 0 1146300 -392.79816 -392.79816 0.0073765206 0.0068937424 0.0084000591 0.0068357602 -392.79816 0 1146400 -392.79816 -392.79816 3.9594352e-05 6.1028145e-05 0.00010743317 -4.9678255e-05 -392.79816 0 1146500 -392.79816 -392.79816 -1.2468692e-06 4.6317048e-06 1.8989193e-06 -1.0271232e-05 -392.79816 0 1146555 -392.79816 -392.79816 1.923787e-06 1.1932913e-06 2.0576062e-06 2.5204637e-06 -392.79816 0 Loop time of 0.733305 on 1 procs for 721 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.794905658 -392.798160789 -392.798160789 Force two-norm initial, final = 0.617886 5.4303e-09 Force max component initial, final = 0.58796 3.03664e-09 Final line search alpha, max atom move = 1 3.03664e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54585 | 0.54585 | 0.54585 | 0.0 | 74.44 Neigh | 0.074338 | 0.074338 | 0.074338 | 0.0 | 10.14 Comm | 0.042662 | 0.042662 | 0.042662 | 0.0 | 5.82 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.10 Other | | 0.06959 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146555 -392.85606 -392.85606 -174.03082 53.848031 -54.543984 -521.3965 -392.85606 0 1146600 -392.85946 -392.85946 -7.0767986 -0.4403075 -8.7070166 -12.083072 -392.85946 0 1146700 -392.85963 -392.85963 6.5003891 1.714154 9.5193962 8.267617 -392.85963 0 1146800 -392.85964 -392.85964 0.17302384 0.12858369 -0.095296421 0.48578426 -392.85964 0 1146900 -392.85964 -392.85964 0.10359053 0.027334518 0.13360069 0.14983637 -392.85964 0 1147000 -392.85964 -392.85964 -2.785136e-05 9.8804232e-06 -0.00047584744 0.00038241293 -392.85964 0 1147100 -392.85964 -392.85964 -4.3400623e-08 1.1865571e-07 -2.3686576e-07 -1.1991825e-08 -392.85964 0 1147155 -392.85964 -392.85964 1.1826744e-08 9.2995338e-09 1.1106665e-08 1.5074031e-08 -392.85964 0 Loop time of 0.834781 on 1 procs for 600 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 = -392.856055261 -392.859638446 -392.859638446 Force two-norm initial, final = 0.657241 7.51515e-11 Force max component initial, final = 0.627899 1.8156e-11 Final line search alpha, max atom move = 1 1.8156e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66288 | 0.66288 | 0.66288 | 0.0 | 79.41 Neigh | 0.03334 | 0.03334 | 0.03334 | 0.0 | 3.99 Comm | 0.047736 | 0.047736 | 0.047736 | 0.0 | 5.72 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.07 Other | | 0.0901 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147155 -392.91716 -392.91716 -162.77901 61.871977 -46.090491 -504.11851 -392.91716 0 1147200 -392.92026 -392.92026 -27.55446 20.881368 -52.892854 -50.651894 -392.92026 0 1147300 -392.92041 -392.92041 -4.1430233 -2.4152942 -10.088357 0.074581528 -392.92041 0 1147400 -392.92041 -392.92041 -0.29289565 -0.040943236 1.500477 -2.3382208 -392.92041 0 1147500 -392.92041 -392.92041 0.97703195 1.1094613 -0.2692091 2.0908436 -392.92041 0 1147600 -392.92041 -392.92041 0.012894196 0.037693199 0.0087049337 -0.0077155465 -392.92041 0 1147700 -392.92041 -392.92041 0.00049890811 0.0023447226 0.0020997043 -0.0029477027 -392.92041 0 1147800 -392.92041 -392.92041 -5.5022615e-05 -8.2841749e-05 0.0002645917 -0.00034681779 -392.92041 0 1147821 -392.92041 -392.92041 0.00013762772 7.9239086e-05 0.00022667669 0.00010696739 -392.92041 0 Loop time of 0.926395 on 1 procs for 666 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 = -392.917155892 -392.920411526 -392.920411526 Force two-norm initial, final = 0.635485 3.59265e-07 Force max component initial, final = 0.6069 2.72828e-07 Final line search alpha, max atom move = 1 2.72828e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75939 | 0.75939 | 0.75939 | 0.0 | 81.97 Neigh | 0.066862 | 0.066862 | 0.066862 | 0.0 | 7.22 Comm | 0.024276 | 0.024276 | 0.024276 | 0.0 | 2.62 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.07 Other | | 0.07513 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 97 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147821 -392.97157 -392.97157 -127.42374 70.988122 -24.65062 -428.60873 -392.97157 0 1147900 -392.97385 -392.97385 2.2824904 -1.3793853 4.0330585 4.1937982 -392.97385 0 1148000 -392.97389 -392.97389 -0.75801897 0.31950036 -5.2470183 2.6534611 -392.97389 0 1148100 -392.97389 -392.97389 -0.18274298 -0.65201756 -0.11020103 0.21398965 -392.97389 0 1148200 -392.97389 -392.97389 0.091292622 0.10617033 0.076426424 0.091281108 -392.97389 0 1148300 -392.97389 -392.97389 0.0013598632 0.0014322613 0.0040668148 -0.0014194865 -392.97389 0 1148354 -392.97389 -392.97389 0.011030096 0.0071420209 0.01517631 0.010771957 -392.97389 0 Loop time of 0.76733 on 1 procs for 533 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 = -392.971574175 -392.973886672 -392.973886672 Force two-norm initial, final = 0.542153 2.42239e-05 Force max component initial, final = 0.515852 1.82623e-05 Final line search alpha, max atom move = 1 1.82623e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59132 | 0.59132 | 0.59132 | 0.0 | 77.06 Neigh | 0.057045 | 0.057045 | 0.057045 | 0.0 | 7.43 Comm | 0.047494 | 0.047494 | 0.047494 | 0.0 | 6.19 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.07 Other | | 0.07088 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148354 -393.01213 -393.01213 -88.016665 47.274979 -2.8352621 -308.48971 -393.01213 0 1148400 -393.01327 -393.01327 7.4430976 -16.181232 3.5010957 35.009429 -393.01327 0 1148500 -393.01333 -393.01333 -0.20200669 -2.6537868 0.033224051 2.0145427 -393.01333 0 1148600 -393.01333 -393.01333 -0.39773979 -1.0837567 0.28522286 -0.39468552 -393.01333 0 1148700 -393.01333 -393.01333 -0.23821027 -0.15188813 -0.20605375 -0.35668893 -393.01333 0 1148800 -393.01333 -393.01333 0.0083370022 0.011859964 0.010522394 0.0026286484 -393.01333 0 1148900 -393.01333 -393.01333 2.3118063e-05 -0.00013447152 0.00015361939 5.0206315e-05 -393.01333 0 1149000 -393.01333 -393.01333 -1.0013919e-06 2.9774444e-07 -5.8443032e-06 2.5423832e-06 -393.01333 0 1149100 -393.01333 -393.01333 -3.784914e-08 -1.0449441e-07 4.1348723e-08 -5.0401733e-08 -393.01333 0 1149151 -393.01333 -393.01333 -1.7553506e-10 8.9565039e-10 -9.7189812e-09 8.2967256e-09 -393.01333 0 Loop time of 1.00895 on 1 procs for 797 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 = -393.012133941 -393.013328873 -393.013328873 Force two-norm initial, final = 0.389366 1.89593e-11 Force max component initial, final = 0.371208 1.16935e-11 Final line search alpha, max atom move = 1 1.16935e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89158 | 0.89158 | 0.89158 | 0.0 | 88.37 Neigh | 0.027339 | 0.027339 | 0.027339 | 0.0 | 2.71 Comm | 0.028564 | 0.028564 | 0.028564 | 0.0 | 2.83 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.07 Other | | 0.06067 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149151 -393.03381 -393.03381 -47.719187 -4.7819612 16.409247 -154.78485 -393.03381 0 1149200 -393.03412 -393.03412 0.44118587 -1.9133294 0.96183359 2.2750534 -393.03412 0 1149300 -393.03414 -393.03414 0.071502141 -0.19103446 0.14879162 0.25674926 -393.03414 0 1149400 -393.03414 -393.03414 -0.22009023 -0.24363927 -0.17117999 -0.24545144 -393.03414 0 1149500 -393.03414 -393.03414 0.017539321 -0.11654642 0.1141836 0.054980781 -393.03414 0 1149600 -393.03414 -393.03414 -0.0059459765 -0.025996125 0.068265087 -0.060106892 -393.03414 0 1149700 -393.03414 -393.03414 0.00019726865 0.00067418703 -0.00012051821 3.8137117e-05 -393.03414 0 1149800 -393.03414 -393.03414 1.8470675e-07 1.0370252e-06 8.7704772e-07 -1.3599526e-06 -393.03414 0 1149900 -393.03414 -393.03414 6.4472014e-07 5.7184127e-07 3.8187821e-07 9.8044096e-07 -393.03414 0 1149910 -393.03414 -393.03414 -4.7220539e-09 4.2085582e-08 6.522026e-08 -1.21472e-07 -393.03414 0 Loop time of 1.03306 on 1 procs for 759 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 = -393.033805841 -393.034137056 -393.034137056 Force two-norm initial, final = 0.195467 1.81355e-10 Force max component initial, final = 0.18623 1.46159e-10 Final line search alpha, max atom move = 1 1.46159e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88616 | 0.88616 | 0.88616 | 0.0 | 85.78 Neigh | 0.039576 | 0.039576 | 0.039576 | 0.0 | 3.83 Comm | 0.01716 | 0.01716 | 0.01716 | 0.0 | 1.66 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.07 Other | | 0.08928 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12666 ave 12666 max 12666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12666 Ave neighs/atom = 109.19 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149910 -393.03415 -393.03415 6.9688022 -43.993567 39.850256 25.049717 -393.03415 0 1150000 -393.03419 -393.03419 0.1257349 0.45889355 -0.67561963 0.59393077 -393.03419 0 1150100 -393.03419 -393.03419 -0.14783118 -0.090967321 -0.089883372 -0.26264286 -393.03419 0 1150200 -393.03419 -393.03419 -0.00354156 -0.027754462 -0.052483908 0.06961369 -393.03419 0 1150300 -393.03419 -393.03419 6.526494e-05 0.016095876 -0.0096292187 -0.0062708625 -393.03419 0 1150400 -393.03419 -393.03419 -3.2638908e-06 -0.0013379427 0.00056688826 0.00076126272 -393.03419 0 1150500 -393.03419 -393.03419 2.0969278e-05 0.00011513806 0.00036958162 -0.00042181185 -393.03419 0 1150600 -393.03419 -393.03419 6.5535216e-07 1.8004812e-06 -2.0802081e-06 2.2457834e-06 -393.03419 0 1150700 -393.03419 -393.03419 -6.8683705e-10 -1.1977846e-09 1.7251308e-09 -2.5878574e-09 -393.03419 0 1150774 -393.03419 -393.03419 -7.3977425e-10 1.4050973e-09 4.0637705e-10 -4.0307971e-09 -393.03419 0 Loop time of 0.739762 on 1 procs for 864 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 = -393.034154734 -393.034193568 -393.034193568 Force two-norm initial, final = 0.0794662 6.63045e-12 Force max component initial, final = 0.0529276 4.84929e-12 Final line search alpha, max atom move = 1 4.84929e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64244 | 0.64244 | 0.64244 | 0.0 | 86.84 Neigh | 0.0025051 | 0.0025051 | 0.0025051 | 0.0 | 0.34 Comm | 0.01801 | 0.01801 | 0.01801 | 0.0 | 2.43 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.11 Other | | 0.07585 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150774 -393.01417 -393.01417 48.257239 -96.05678 51.410374 189.41812 -393.01417 0 1150800 -393.01453 -393.01453 -19.482441 -32.054618 -24.809549 -1.5831562 -393.01453 0 1150900 -393.01457 -393.01457 1.4583264 0.84936294 2.5375376 0.9880786 -393.01457 0 1151000 -393.01458 -393.01458 -0.18323687 0.18268508 -0.083881187 -0.6485145 -393.01458 0 1151100 -393.01458 -393.01458 0.44973121 0.68389053 0.38123226 0.28407084 -393.01458 0 1151200 -393.01458 -393.01458 0.0027926682 0.028747824 0.052442839 -0.072812658 -393.01458 0 1151300 -393.01458 -393.01458 -0.00096733129 -0.0015989208 -0.0029988954 0.0016958223 -393.01458 0 1151306 -393.01458 -393.01458 -0.0019312634 -0.0016815613 -0.0015842915 -0.0025279375 -393.01458 0 Loop time of 0.454993 on 1 procs for 532 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.014169645 -393.014576793 -393.014576793 Force two-norm initial, final = 0.26967 4.47513e-06 Force max component initial, final = 0.227886 3.04102e-06 Final line search alpha, max atom move = 1 3.04102e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37306 | 0.37306 | 0.37306 | 0.0 | 81.99 Neigh | 0.012611 | 0.012611 | 0.012611 | 0.0 | 2.77 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 5.61 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.12 Other | | 0.04315 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151306 -392.97762 -392.97762 77.490884 -144.58043 58.536603 318.51647 -392.97762 0 1151400 -392.97875 -392.97875 -0.56337994 -0.26813692 -2.7030263 1.2810234 -392.97875 0 1151500 -392.97875 -392.97875 -0.19513892 -0.295361 -0.022869225 -0.26718655 -392.97875 0 1151600 -392.97876 -392.97876 0.41690757 0.72110992 0.18288505 0.34672776 -392.97876 0 1151700 -392.97876 -392.97876 0.0084985661 0.0063824256 0.0092761096 0.0098371632 -392.97876 0 1151800 -392.97876 -392.97876 9.8536581e-06 -0.00048049367 -0.00076221153 0.0012722662 -392.97876 0 1151900 -392.97876 -392.97876 -5.5212389e-06 -1.4392652e-05 -5.2048183e-06 3.0337538e-06 -392.97876 0 1152000 -392.97876 -392.97876 -1.4994396e-07 8.0992227e-07 -6.7302812e-07 -5.8672604e-07 -392.97876 0 1152100 -392.97876 -392.97876 -1.549312e-08 3.4882319e-08 -2.908154e-08 -5.2280137e-08 -392.97876 0 1152159 -392.97876 -392.97876 1.9957069e-09 -3.309391e-10 3.1155563e-09 3.2025034e-09 -392.97876 0 Loop time of 0.603458 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.977621335 -392.97875542 -392.97875542 Force two-norm initial, final = 0.438827 6.76989e-12 Force max component initial, final = 0.383227 3.85248e-12 Final line search alpha, max atom move = 1 3.85248e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50107 | 0.50107 | 0.50107 | 0.0 | 83.03 Neigh | 0.018082 | 0.018082 | 0.018082 | 0.0 | 3.00 Comm | 0.019761 | 0.019761 | 0.019761 | 0.0 | 3.27 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.14 Other | | 0.06356 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152159 -392.93044 -392.93044 116.60071 -141.62971 72.257625 419.1742 -392.93044 0 1152200 -392.93232 -392.93232 -3.622457 -28.931218 -1.1865893 19.250436 -392.93232 0 1152300 -392.93238 -392.93238 1.4628386 2.3697384 -4.1221481 6.1409256 -392.93238 0 1152400 -392.93239 -392.93239 0.33872718 1.1918952 -0.45744164 0.28172796 -392.93239 0 1152500 -392.93239 -392.93239 0.62595458 0.40362704 -0.10592806 1.5801648 -392.93239 0 1152600 -392.93239 -392.93239 -0.13809021 -0.34722365 0.074592622 -0.14163962 -392.93239 0 1152700 -392.93239 -392.93239 -0.00036123187 -0.0026131506 -0.0055976877 0.0071271427 -392.93239 0 1152800 -392.93239 -392.93239 -5.0997581e-07 4.6862073e-06 -6.363697e-06 1.4756226e-07 -392.93239 0 1152900 -392.93239 -392.93239 -1.6292434e-09 -1.0978063e-07 6.4561784e-09 9.8436723e-08 -392.93239 0 1152958 -392.93239 -392.93239 2.9478357e-09 -2.5008058e-09 1.0667905e-08 6.7640833e-10 -392.93239 0 Loop time of 0.723315 on 1 procs for 799 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 = -392.930443981 -392.932388536 -392.932388536 Force two-norm initial, final = 0.556212 1.39323e-11 Force max component initial, final = 0.504389 1.28376e-11 Final line search alpha, max atom move = 1 1.28376e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58609 | 0.58609 | 0.58609 | 0.0 | 81.03 Neigh | 0.025471 | 0.025471 | 0.025471 | 0.0 | 3.52 Comm | 0.036787 | 0.036787 | 0.036787 | 0.0 | 5.09 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.11 Other | | 0.07402 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13166 ave 13166 max 13166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13166 Ave neighs/atom = 113.5 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152958 -392.87956 -392.87956 148.9189 -114.47713 83.878516 477.35532 -392.87956 0 1153000 -392.88193 -392.88193 -10.827802 12.374226 -42.375 -2.4826316 -392.88193 0 1153100 -392.88205 -392.88205 -0.46109622 0.085041459 -0.31786774 -1.1504624 -392.88205 0 1153200 -392.88205 -392.88205 -0.036092827 -0.88308947 0.25068422 0.52412677 -392.88205 0 1153300 -392.88205 -392.88205 0.17390185 -0.068397679 0.03098072 0.55912252 -392.88205 0 1153400 -392.88205 -392.88205 0.17495161 0.25161544 0.13039587 0.14284352 -392.88205 0 1153500 -392.88205 -392.88205 0.002090454 0.002622417 0.00031193196 0.0033370129 -392.88205 0 1153600 -392.88205 -392.88205 0.0019462579 0.00087962008 0.0026766241 0.0022825294 -392.88205 0 1153700 -392.88205 -392.88205 9.6890318e-06 -4.2458835e-05 4.7865994e-05 2.3659937e-05 -392.88205 0 1153791 -392.88205 -392.88205 -1.4521738e-09 1.9060495e-09 -1.4687531e-09 -4.7938179e-09 -392.88205 0 Loop time of 0.653617 on 1 procs for 833 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.879556627 -392.882053107 -392.882053107 Force two-norm initial, final = 0.618719 2.50398e-11 Force max component initial, final = 0.574495 6.81475e-12 Final line search alpha, max atom move = 1 6.81475e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54104 | 0.54104 | 0.54104 | 0.0 | 82.78 Neigh | 0.028112 | 0.028112 | 0.028112 | 0.0 | 4.30 Comm | 0.02038 | 0.02038 | 0.02038 | 0.0 | 3.12 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.13 Other | | 0.06309 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153791 -392.83045 -392.83045 153.89825 -108.63844 87.786812 482.54637 -392.83045 0 1153800 -392.83245 -392.83245 -88.402514 -160.93505 -217.2715 112.99901 -392.83245 0 1153900 -392.83297 -392.83297 4.2823233 3.0593657 2.2413779 7.5462263 -392.83297 0 1154000 -392.83297 -392.83297 -0.15210552 -0.8977024 0.18455936 0.25682649 -392.83297 0 1154100 -392.83297 -392.83297 -0.086478005 -0.0032526733 -0.08358257 -0.17259877 -392.83297 0 1154200 -392.83297 -392.83297 0.045920042 0.22650353 -0.17967293 0.090929529 -392.83297 0 1154300 -392.83297 -392.83297 -0.00013900422 0.00014808808 -0.00062574026 6.0639523e-05 -392.83297 0 1154400 -392.83297 -392.83297 2.754195e-06 2.1124941e-05 -9.624812e-06 -3.2375443e-06 -392.83297 0 1154500 -392.83297 -392.83297 -6.8308792e-08 -8.0758091e-09 -1.4759053e-07 -4.9260041e-08 -392.83297 0 1154561 -392.83297 -392.83297 -1.3877669e-08 -1.3221521e-08 -1.5907187e-08 -1.25043e-08 -392.83297 0 Loop time of 0.561849 on 1 procs for 770 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 = -392.83045169 -392.832971103 -392.832971103 Force two-norm initial, final = 0.623866 3.70402e-11 Force max component initial, final = 0.580875 1.91519e-11 Final line search alpha, max atom move = 1 1.91519e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46229 | 0.46229 | 0.46229 | 0.0 | 82.28 Neigh | 0.01993 | 0.01993 | 0.01993 | 0.0 | 3.55 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 3.30 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.13 Other | | 0.06021 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154561 -392.78566 -392.78566 139.4701 -108.84408 84.435023 442.81936 -392.78566 0 1154600 -392.78767 -392.78767 25.588063 1.5693306 81.00084 -5.8059803 -392.78767 0 1154700 -392.78776 -392.78776 0.059994786 1.4032739 -0.90572271 -0.31756681 -392.78776 0 1154800 -392.78777 -392.78777 -0.093067352 -0.1772384 -0.21885961 0.11689596 -392.78777 0 1154900 -392.78777 -392.78777 -0.031671371 0.21975893 0.20448696 -0.51926 -392.78777 0 1155000 -392.78777 -392.78777 0.0034361673 0.066772077 -0.053138233 -0.0033253416 -392.78777 0 1155100 -392.78777 -392.78777 0.00073286699 0.0042737495 -0.00087549366 -0.0011996549 -392.78777 0 1155200 -392.78777 -392.78777 6.2573468e-06 3.3931374e-06 2.0471198e-06 1.3331783e-05 -392.78777 0 1155295 -392.78777 -392.78777 -2.2091236e-08 -4.5999943e-09 -1.7117667e-08 -4.4556045e-08 -392.78777 0 Loop time of 0.705444 on 1 procs for 734 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.785656291 -392.787765365 -392.787765365 Force two-norm initial, final = 0.575705 8.85402e-11 Force max component initial, final = 0.533182 5.36416e-11 Final line search alpha, max atom move = 1 5.36416e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54893 | 0.54893 | 0.54893 | 0.0 | 77.81 Neigh | 0.028135 | 0.028135 | 0.028135 | 0.0 | 3.99 Comm | 0.033843 | 0.033843 | 0.033843 | 0.0 | 4.80 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.10 Other | | 0.0937 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155295 -392.74691 -392.74691 127.88521 -71.38488 76.872005 378.16851 -392.74691 0 1155300 -392.74795 -392.74795 -231.36336 -158.9138 -327.67712 -207.49914 -392.74795 0 1155400 -392.74848 -392.74848 -0.71754985 0.98995901 2.9426398 -6.0852483 -392.74848 0 1155500 -392.74848 -392.74848 -0.16305609 -1.0284144 0.65286882 -0.11362265 -392.74848 0 1155600 -392.74848 -392.74848 1.2873417 -0.21083653 1.6642901 2.4085717 -392.74848 0 1155700 -392.74848 -392.74848 0.037712639 0.10570634 0.11710539 -0.10967381 -392.74848 0 1155765 -392.74848 -392.74848 -0.021599193 -0.032714303 -0.020443452 -0.011639823 -392.74848 0 Loop time of 0.46787 on 1 procs for 470 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 = -392.746909646 -392.748481865 -392.748481865 Force two-norm initial, final = 0.488216 6.70541e-05 Force max component initial, final = 0.45544 3.94118e-05 Final line search alpha, max atom move = 1 3.94118e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37904 | 0.37904 | 0.37904 | 0.0 | 81.01 Neigh | 0.019953 | 0.019953 | 0.019953 | 0.0 | 4.26 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 2.34 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.09 Other | | 0.05742 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155765 -392.71581 -392.71581 115.06772 -26.739707 67.96454 303.97831 -392.71581 0 1155800 -392.71681 -392.71681 8.4890384 11.950967 8.2983259 5.2178224 -392.71681 0 1155900 -392.71687 -392.71687 -1.6054608 -1.4030596 -0.34406238 -3.0692605 -392.71687 0 1156000 -392.71687 -392.71687 -0.30240963 -0.1870247 -0.094186235 -0.62601795 -392.71687 0 1156100 -392.71687 -392.71687 -0.11357417 -0.12121294 -0.053178571 -0.16633101 -392.71687 0 1156200 -392.71687 -392.71687 0.041844182 0.057023016 0.070496552 -0.0019870226 -392.71687 0 1156300 -392.71687 -392.71687 0.0003131398 0.0051607638 0.0027313733 -0.0069527177 -392.71687 0 1156342 -392.71687 -392.71687 -0.0015912651 -0.0027721752 0.0012886444 -0.0032902644 -392.71687 0 Loop time of 0.447023 on 1 procs for 577 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 = -392.715812462 -392.716868946 -392.716868946 Force two-norm initial, final = 0.38978 5.65873e-06 Force max component initial, final = 0.366165 3.96325e-06 Final line search alpha, max atom move = 1 3.96325e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34539 | 0.34539 | 0.34539 | 0.0 | 77.27 Neigh | 0.025381 | 0.025381 | 0.025381 | 0.0 | 5.68 Comm | 0.01805 | 0.01805 | 0.01805 | 0.0 | 4.04 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.12 Other | | 0.05757 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156342 -392.69353 -392.69353 93.091749 2.5323288 55.284538 221.45838 -392.69353 0 1156400 -392.69411 -392.69411 -0.4144627 -4.4610444 -3.7139346 6.9315908 -392.69411 0 1156500 -392.69411 -392.69411 -1.7013795 -1.7536089 -2.9813304 -0.36919924 -392.69411 0 1156600 -392.69412 -392.69412 -1.171781 -1.231663 -0.22998309 -2.0536969 -392.69412 0 1156700 -392.69412 -392.69412 0.14989312 1.4827328 -1.0346604 0.001606927 -392.69412 0 1156800 -392.69412 -392.69412 0.71955587 -0.01354436 0.79378199 1.37843 -392.69412 0 1156900 -392.69412 -392.69412 0.26743105 0.29671926 0.53230079 -0.026726899 -392.69412 0 1157000 -392.69412 -392.69412 0.030524941 0.02705876 0.010755828 0.053760236 -392.69412 0 1157100 -392.69412 -392.69412 0.006809844 0.00460918 0.0088424381 0.0069779138 -392.69412 0 1157161 -392.69412 -392.69412 -0.0011024734 -0.00099781509 -0.0012055177 -0.0011040873 -392.69412 0 Loop time of 0.761221 on 1 procs for 819 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.693529649 -392.69411763 -392.69411763 Force two-norm initial, final = 0.284935 2.32804e-06 Force max component initial, final = 0.266813 1.45261e-06 Final line search alpha, max atom move = 1 1.45261e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62029 | 0.62029 | 0.62029 | 0.0 | 81.49 Neigh | 0.02844 | 0.02844 | 0.02844 | 0.0 | 3.74 Comm | 0.034331 | 0.034331 | 0.034331 | 0.0 | 4.51 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.11 Other | | 0.07718 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13139 Ave neighs/atom = 113.267 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157161 -392.68031 -392.68031 53.689964 2.1186225 32.47161 126.47966 -392.68031 0 1157200 -392.68051 -392.68051 1.577529 11.895208 2.0339949 -9.196616 -392.68051 0 1157300 -392.68052 -392.68052 -0.28849914 0.019467503 0.13236195 -1.0173269 -392.68052 0 1157400 -392.68052 -392.68052 -0.08769774 -0.25404054 0.17346464 -0.18251732 -392.68052 0 1157500 -392.68052 -392.68052 -0.08711232 -0.1780482 0.046344229 -0.12963299 -392.68052 0 1157600 -392.68052 -392.68052 -0.011856528 -0.01074945 -0.0086046811 -0.016215452 -392.68052 0 1157700 -392.68052 -392.68052 -0.00049691385 -0.00039017707 -0.00064544693 -0.00045511754 -392.68052 0 1157800 -392.68052 -392.68052 -4.802081e-05 -2.6172931e-05 -6.2476009e-05 -5.5413489e-05 -392.68052 0 1157851 -392.68052 -392.68052 2.5535416e-07 2.5238404e-07 -5.7751151e-09 5.1945357e-07 -392.68052 0 Loop time of 0.711445 on 1 procs for 690 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 = -392.680314513 -392.680521946 -392.680521946 Force two-norm initial, final = 0.163371 7.74262e-10 Force max component initial, final = 0.152406 6.25933e-10 Final line search alpha, max atom move = 1 6.25933e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59492 | 0.59492 | 0.59492 | 0.0 | 83.62 Neigh | 0.010206 | 0.010206 | 0.010206 | 0.0 | 1.43 Comm | 0.044385 | 0.044385 | 0.044385 | 0.0 | 6.24 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.10 Other | | 0.06106 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157851 -392.67587 -392.67587 9.7988946 -5.1033025 5.4228383 29.077148 -392.67587 0 1157900 -392.67589 -392.67589 -0.77995337 -0.070237844 -1.5234494 -0.74617286 -392.67589 0 1158000 -392.67589 -392.67589 -0.3758289 -0.70766928 0.012178579 -0.43199599 -392.67589 0 1158100 -392.67589 -392.67589 -0.77126266 0.011300484 -1.6389356 -0.68615288 -392.67589 0 1158200 -392.67589 -392.67589 -0.3151666 -0.64114593 -0.016399969 -0.2879539 -392.67589 0 1158300 -392.67589 -392.67589 0.00031240798 0.0014561867 -0.001393815 0.00087485224 -392.67589 0 1158400 -392.67589 -392.67589 5.9124288e-05 5.6309736e-05 6.5483617e-05 5.5579511e-05 -392.67589 0 1158500 -392.67589 -392.67589 2.4707527e-07 -5.0684112e-06 6.9854233e-06 -1.1757862e-06 -392.67589 0 1158600 -392.67589 -392.67589 -2.2696108e-08 -1.9759269e-08 -2.865258e-08 -1.9676476e-08 -392.67589 0 1158605 -392.67589 -392.67589 -5.3198845e-09 2.9268911e-08 -2.9180373e-09 -4.2310528e-08 -392.67589 0 Loop time of 1.03681 on 1 procs for 754 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 = -392.675871602 -392.675890792 -392.675890792 Force two-norm initial, final = 0.038595 8.01394e-11 Force max component initial, final = 0.0350407 5.09879e-11 Final line search alpha, max atom move = 1 5.09879e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87251 | 0.87251 | 0.87251 | 0.0 | 84.15 Neigh | 0.0034885 | 0.0034885 | 0.0034885 | 0.0 | 0.34 Comm | 0.063568 | 0.063568 | 0.063568 | 0.0 | 6.13 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.07 Other | | 0.09634 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158605 -392.6801 -392.6801 -22.922786 4.9122199 -15.580258 -58.10032 -392.6801 0 1158700 -392.68015 -392.68015 0.2553872 0.22437724 0.65074997 -0.10896561 -392.68015 0 1158800 -392.68015 -392.68015 -0.17548604 -0.02033773 -0.17204826 -0.33407213 -392.68015 0 1158900 -392.68015 -392.68015 -0.0012698014 0.041877813 -0.0085509758 -0.037136241 -392.68015 0 1159000 -392.68015 -392.68015 -4.4032659e-05 -0.00010123994 -7.8193945e-05 4.7335904e-05 -392.68015 0 1159039 -392.68015 -392.68015 -8.0159201e-08 4.222822e-06 -1.7638247e-06 -2.6994749e-06 -392.68015 0 Loop time of 0.423146 on 1 procs for 434 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 = -392.680099556 -392.680147482 -392.680147482 Force two-norm initial, final = 0.0755205 1.01637e-08 Force max component initial, final = 0.0700175 5.08872e-09 Final line search alpha, max atom move = 0.5 2.54436e-09 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37195 | 0.37195 | 0.37195 | 0.0 | 87.90 Neigh | 0.0042157 | 0.0042157 | 0.0042157 | 0.0 | 1.00 Comm | 0.010607 | 0.010607 | 0.010607 | 0.0 | 2.51 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.11 Other | | 0.03584 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159039 -392.69325 -392.69325 -65.476105 -5.6371161 -42.781561 -148.00964 -392.69325 0 1159100 -392.69353 -392.69353 -2.3284989 1.7952776 -19.882733 11.101958 -392.69353 0 1159200 -392.69354 -392.69354 0.39107367 -0.83998373 -2.1337144 4.1469191 -392.69354 0 1159300 -392.69354 -392.69354 0.24818169 -0.12928414 -0.051075711 0.92490491 -392.69354 0 1159400 -392.69354 -392.69354 0.19266244 0.23484828 0.14578122 0.19735781 -392.69354 0 1159500 -392.69354 -392.69354 0.0042439732 0.0066755865 0.0075984927 -0.0015421594 -392.69354 0 1159600 -392.69354 -392.69354 2.3967289e-06 -2.2674874e-06 1.321749e-05 -3.7598162e-06 -392.69354 0 1159700 -392.69354 -392.69354 3.2309334e-08 3.3262824e-08 -2.4278626e-07 3.0645144e-07 -392.69354 0 1159750 -392.69354 -392.69354 -6.6514355e-09 -5.8088388e-09 -4.579325e-09 -9.5661429e-09 -392.69354 0 Loop time of 0.831571 on 1 procs for 711 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 = -392.693253283 -392.693541494 -392.693541494 Force two-norm initial, final = 0.192439 1.56601e-11 Force max component initial, final = 0.178361 1.15278e-11 Final line search alpha, max atom move = 1 1.15278e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68877 | 0.68877 | 0.68877 | 0.0 | 82.83 Neigh | 0.025272 | 0.025272 | 0.025272 | 0.0 | 3.04 Comm | 0.027036 | 0.027036 | 0.027036 | 0.0 | 3.25 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.09 Other | | 0.08956 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159750 -392.71564 -392.71564 -94.444872 0.39678361 -59.682432 -224.04897 -392.71564 0 1159800 -392.71628 -392.71628 13.68647 19.960771 12.692804 8.4058353 -392.71628 0 1159900 -392.71632 -392.71632 0.04528471 0.1502281 0.1390472 -0.15342116 -392.71632 0 1160000 -392.71632 -392.71632 0.18434608 0.25086344 0.13280457 0.16937022 -392.71632 0 1160100 -392.71632 -392.71632 0.066858714 0.063502122 0.016433799 0.12064022 -392.71632 0 1160200 -392.71632 -392.71632 -0.0055576091 -0.010706071 0.024936416 -0.030903172 -392.71632 0 1160300 -392.71632 -392.71632 -0.0040308196 -0.007788892 -0.0015976699 -0.0027058968 -392.71632 0 1160400 -392.71632 -392.71632 -1.9228543e-05 -5.7767771e-05 9.202575e-06 -9.1204324e-06 -392.71632 0 1160500 -392.71632 -392.71632 9.9997236e-09 1.2889626e-07 -1.1595068e-07 1.705359e-08 -392.71632 0 1160568 -392.71632 -392.71632 -3.2129983e-09 -9.5457915e-09 -4.9404233e-10 4.0083909e-10 -392.71632 0 Loop time of 0.624796 on 1 procs for 818 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.715644331 -392.716319583 -392.716319583 Force two-norm initial, final = 0.289751 1.84946e-11 Force max component initial, final = 0.269963 1.14997e-11 Final line search alpha, max atom move = 1 1.14997e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49722 | 0.49722 | 0.49722 | 0.0 | 79.58 Neigh | 0.057498 | 0.057498 | 0.057498 | 0.0 | 9.20 Comm | 0.017013 | 0.017013 | 0.017013 | 0.0 | 2.72 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.12 Other | | 0.05221 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13158 ave 13158 max 13158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13158 Ave neighs/atom = 113.431 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160568 -392.74696 -392.74696 -105.00762 35.172625 -67.616693 -282.57878 -392.74696 0 1160600 -392.74797 -392.74797 -16.746843 -4.4632018 -25.752909 -20.024419 -392.74797 0 1160700 -392.74806 -392.74806 0.71563229 0.80512467 0.66072591 0.6810463 -392.74806 0 1160800 -392.74806 -392.74806 -0.042445304 -0.03975197 -0.023593393 -0.06399055 -392.74806 0 1160900 -392.74806 -392.74806 0.0089993885 0.0011236484 -0.002054781 0.027929298 -392.74806 0 1161000 -392.74806 -392.74806 -4.8004876e-05 0.00034201005 -0.00037531563 -0.00011070905 -392.74806 0 1161100 -392.74806 -392.74806 -8.1050165e-08 -7.3548438e-08 -9.3329674e-08 -7.6272384e-08 -392.74806 0 1161142 -392.74806 -392.74806 1.2752464e-08 1.865542e-08 8.8175207e-09 1.0784451e-08 -392.74806 0 Loop time of 0.600012 on 1 procs for 574 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.746959016 -392.748056921 -392.748056921 Force two-norm initial, final = 0.36594 3.41739e-11 Force max component initial, final = 0.34043 2.24686e-11 Final line search alpha, max atom move = 1 2.24686e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5014 | 0.5014 | 0.5014 | 0.0 | 83.56 Neigh | 0.040896 | 0.040896 | 0.040896 | 0.0 | 6.82 Comm | 0.014235 | 0.014235 | 0.014235 | 0.0 | 2.37 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.09 Other | | 0.0428 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161142 -392.78583 -392.78583 -106.52408 79.776131 -73.399083 -325.9493 -392.78583 0 1161200 -392.78725 -392.78725 2.7982139 19.882156 -8.7029587 -2.7845558 -392.78725 0 1161300 -392.78732 -392.78732 2.4391746 4.0026026 1.5202635 1.7946577 -392.78732 0 1161400 -392.78733 -392.78733 0.63688539 0.27030137 0.99439534 0.64595947 -392.78733 0 1161500 -392.78733 -392.78733 2.1284914 0.57511735 6.1702999 -0.35994311 -392.78733 0 1161600 -392.78733 -392.78733 0.011242656 0.011299406 0.017467302 0.0049612594 -392.78733 0 1161700 -392.78733 -392.78733 0.00020598803 -0.00059745358 0.0002213194 0.00099409827 -392.78733 0 1161800 -392.78733 -392.78733 -8.9177537e-05 -0.00015380839 -0.00014086204 2.7137814e-05 -392.78733 0 1161900 -392.78733 -392.78733 3.1117745e-08 4.7274252e-07 7.7022551e-07 -1.1496148e-06 -392.78733 0 1161955 -392.78733 -392.78733 9.9532536e-09 1.852426e-08 8.1267684e-09 3.2087324e-09 -392.78733 0 Loop time of 0.672379 on 1 procs for 813 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.785833606 -392.787328207 -392.787328207 Force two-norm initial, final = 0.429189 2.64799e-11 Force max component initial, final = 0.392604 2.23046e-11 Final line search alpha, max atom move = 1 2.23046e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56373 | 0.56373 | 0.56373 | 0.0 | 83.84 Neigh | 0.026644 | 0.026644 | 0.026644 | 0.0 | 3.96 Comm | 0.019745 | 0.019745 | 0.019745 | 0.0 | 2.94 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.12 Other | | 0.06126 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161955 -392.83021 -392.83021 -107.1928 113.18642 -78.016253 -356.74856 -392.83021 0 1162000 -392.83193 -392.83193 54.672308 30.84555 61.090207 72.081167 -392.83193 0 1162100 -392.83204 -392.83204 -0.50715546 -0.86504319 -0.10748764 -0.54893555 -392.83204 0 1162200 -392.83204 -392.83204 -0.88385192 -0.15573099 -1.1938776 -1.3019471 -392.83204 0 1162300 -392.83204 -392.83204 -0.47874598 0.70756388 -1.3444905 -0.79931128 -392.83204 0 1162400 -392.83204 -392.83204 -0.053724245 -0.0814965 -0.043130881 -0.036545354 -392.83204 0 1162442 -392.83204 -392.83204 0.00016895282 -0.001416147 0.0011917173 0.00073128816 -392.83204 0 Loop time of 0.34513 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.83020944 -392.832042276 -392.832042276 Force two-norm initial, final = 0.477299 3.19058e-06 Force max component initial, final = 0.429615 1.70471e-06 Final line search alpha, max atom move = 1 1.70471e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27124 | 0.27124 | 0.27124 | 0.0 | 78.59 Neigh | 0.02601 | 0.02601 | 0.02601 | 0.0 | 7.54 Comm | 0.012238 | 0.012238 | 0.012238 | 0.0 | 3.55 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.13 Other | | 0.0351 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162442 -392.878 -392.878 -123.02938 101.54124 -79.731224 -390.89814 -392.878 0 1162500 -392.88005 -392.88005 -0.95616231 -20.745395 -7.3469559 25.223864 -392.88005 0 1162600 -392.88018 -392.88018 -1.2752432 -0.81650739 1.1804276 -4.1896498 -392.88018 0 1162700 -392.88018 -392.88018 -0.65319954 0.095422403 0.11726964 -2.1722907 -392.88018 0 1162800 -392.88018 -392.88018 -0.0846119 -0.08917513 -0.091390579 -0.073269991 -392.88018 0 1162900 -392.88018 -392.88018 -0.0099126299 0.025252094 -0.046982633 -0.0080073509 -392.88018 0 1162954 -392.88018 -392.88018 -0.0021942318 8.5765396e-05 -0.0054112548 -0.0012572061 -392.88018 0 Loop time of 0.360866 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.877996665 -392.880177684 -392.880177684 Force two-norm initial, final = 0.513913 7.20388e-06 Force max component initial, final = 0.470643 6.51413e-06 Final line search alpha, max atom move = 1 6.51413e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27794 | 0.27794 | 0.27794 | 0.0 | 77.02 Neigh | 0.033488 | 0.033488 | 0.033488 | 0.0 | 9.28 Comm | 0.013238 | 0.013238 | 0.013238 | 0.0 | 3.67 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.14 Other | | 0.03561 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162954 -392.92701 -392.92701 -121.73489 108.29528 -75.492692 -398.00725 -392.92701 0 1163000 -392.92907 -392.92907 9.9214781 3.7719116 31.191482 -5.1989593 -392.92907 0 1163100 -392.92919 -392.92919 -0.51002898 0.83680768 -1.6652459 -0.70164869 -392.92919 0 1163200 -392.92919 -392.92919 -0.086595943 -0.029753358 -0.1792688 -0.050765671 -392.92919 0 1163300 -392.92919 -392.92919 0.19250073 0.091687204 0.26118339 0.2246316 -392.92919 0 1163386 -392.92919 -392.92919 -0.0034032267 -0.014725458 0.00077416131 0.0037416168 -392.92919 0 Loop time of 0.685229 on 1 procs for 432 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 = -392.927011481 -392.929192762 -392.929192762 Force two-norm initial, final = 0.522355 1.85577e-05 Force max component initial, final = 0.479091 1.77173e-05 Final line search alpha, max atom move = 1 1.77173e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50512 | 0.50512 | 0.50512 | 0.0 | 73.71 Neigh | 0.084059 | 0.084059 | 0.084059 | 0.0 | 12.27 Comm | 0.012523 | 0.012523 | 0.012523 | 0.0 | 1.83 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.07 Other | | 0.08298 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 87 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163386 -392.9722 -392.9722 -94.474101 134.18549 -64.933633 -352.67416 -392.9722 0 1163400 -392.97356 -392.97356 -7.2200099 -9.9084659 -12.987065 1.2355014 -392.97356 0 1163500 -392.97386 -392.97386 -3.9753342 -3.7776175 -2.2691051 -5.8792799 -392.97386 0 1163600 -392.97387 -392.97387 -0.32499691 0.68178101 -1.6642453 0.0074735791 -392.97387 0 1163700 -392.97387 -392.97387 0.25684843 0.56238955 0.51927388 -0.31111815 -392.97387 0 1163800 -392.97387 -392.97387 -0.040340837 -0.031584682 -0.057902837 -0.031534993 -392.97387 0 1163900 -392.97387 -392.97387 1.956819e-05 -0.00069916642 0.0017781007 -0.0010202297 -392.97387 0 1164000 -392.97387 -392.97387 -1.1509865e-06 -6.0892748e-06 -0.0001700664 0.00017270271 -392.97387 0 1164100 -392.97387 -392.97387 1.6754224e-05 9.8569554e-06 2.1335657e-05 1.9070059e-05 -392.97387 0 1164176 -392.97387 -392.97387 -3.0015534e-08 -2.4264095e-08 -3.128751e-08 -3.4494997e-08 -392.97387 0 Loop time of 0.762276 on 1 procs for 790 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 = -392.972199928 -392.973869591 -392.973869591 Force two-norm initial, final = 0.475428 7.51027e-11 Force max component initial, final = 0.424428 4.15209e-11 Final line search alpha, max atom move = 1 4.15209e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59178 | 0.59178 | 0.59178 | 0.0 | 77.63 Neigh | 0.025067 | 0.025067 | 0.025067 | 0.0 | 3.29 Comm | 0.018206 | 0.018206 | 0.018206 | 0.0 | 2.39 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.028532 | 0.028532 | 0.028532 | 0.0 | 3.74 Other | | 0.09856 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164176 -393.00688 -393.00688 -59.928463 134.64233 -53.632782 -260.79494 -393.00688 0 1164200 -393.00763 -393.00763 -12.489271 28.953485 -30.484012 -35.937285 -393.00763 0 1164300 -393.00777 -393.00777 -0.1835115 -2.0054727 -0.50001071 1.9549489 -393.00777 0 1164400 -393.00778 -393.00778 -0.84156923 -1.0091007 -0.12779853 -1.3878085 -393.00778 0 1164500 -393.00778 -393.00778 -0.29884063 -0.49143074 -0.63505232 0.22996117 -393.00778 0 1164600 -393.00778 -393.00778 -0.090993181 -0.1808376 -0.0043276703 -0.087814275 -393.00778 0 1164700 -393.00778 -393.00778 0.094392658 0.26884611 0.15642086 -0.14208899 -393.00778 0 1164800 -393.00778 -393.00778 -0.11761682 -0.13640848 -0.20086515 -0.015576833 -393.00778 0 1164900 -393.00778 -393.00778 0.035116489 0.0085866746 -0.089221145 0.18598394 -393.00778 0 1164942 -393.00778 -393.00778 0.010000388 0.0058365456 0.01402646 0.010138158 -393.00778 0 Loop time of 0.626015 on 1 procs for 766 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 = -393.006876014 -393.007778353 -393.007778353 Force two-norm initial, final = 0.369144 2.22689e-05 Force max component initial, final = 0.313803 1.68772e-05 Final line search alpha, max atom move = 1 1.68772e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52611 | 0.52611 | 0.52611 | 0.0 | 84.04 Neigh | 0.024046 | 0.024046 | 0.024046 | 0.0 | 3.84 Comm | 0.026542 | 0.026542 | 0.026542 | 0.0 | 4.24 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.10 Other | | 0.04855 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164942 -393.02533 -393.02533 -33.513609 84.37718 -48.204347 -136.71366 -393.02533 0 1165000 -393.02557 -393.02557 -5.3288534 -14.630853 -2.797733 1.4420262 -393.02557 0 1165100 -393.02558 -393.02558 0.37708318 0.42266079 0.49251838 0.21607036 -393.02558 0 1165200 -393.02558 -393.02558 -0.30809121 -0.40148101 -0.046245283 -0.47654732 -393.02558 0 1165300 -393.02559 -393.02559 -0.076805329 -0.0086138971 -0.17581879 -0.0459833 -393.02559 0 1165400 -393.02559 -393.02559 -0.10083108 -0.24643205 0.19252986 -0.24859104 -393.02559 0 1165500 -393.02559 -393.02559 -0.049659228 -0.051685901 -0.068654001 -0.028637781 -393.02559 0 1165600 -393.02559 -393.02559 -0.06074074 -0.080594298 -0.055538781 -0.046089142 -393.02559 0 1165668 -393.02559 -393.02559 0.0021467476 -0.0040014827 -0.003642432 0.014084157 -393.02559 0 Loop time of 0.476132 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.02532855 -393.025585269 -393.025585269 Force two-norm initial, final = 0.206916 2.08132e-05 Force max component initial, final = 0.164484 1.69465e-05 Final line search alpha, max atom move = 1 1.69465e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38752 | 0.38752 | 0.38752 | 0.0 | 81.39 Neigh | 0.0217 | 0.0217 | 0.0217 | 0.0 | 4.56 Comm | 0.016499 | 0.016499 | 0.016499 | 0.0 | 3.47 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.13 Other | | 0.04964 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165668 -393.02388 -393.02388 8.1857277 38.182333 -34.785763 21.160613 -393.02388 0 1165700 -393.02392 -393.02392 -1.5841555 0.45745525 -5.3943242 0.18440245 -393.02392 0 1165800 -393.02392 -393.02392 -1.3210572 -1.5635661 -0.75355939 -1.6460462 -393.02392 0 1165900 -393.02392 -393.02392 -1.3748692 -1.5782016 -0.64035208 -1.9060539 -393.02392 0 1166000 -393.02392 -393.02392 -0.85995435 -1.0550238 -0.38819209 -1.1366471 -393.02392 0 1166100 -393.02392 -393.02392 0.086854812 0.57964552 -0.62844126 0.30936017 -393.02392 0 1166200 -393.02392 -393.02392 -0.00013380526 0.0011801742 -0.001640454 5.8864096e-05 -393.02392 0 1166219 -393.02392 -393.02392 -0.00033157631 0.00028991331 -0.00074783517 -0.00053680709 -393.02392 0 Loop time of 0.335775 on 1 procs for 551 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 = -393.023882545 -393.023920972 -393.023920972 Force two-norm initial, final = 0.0698347 1.2254e-06 Force max component initial, final = 0.0459359 8.99755e-07 Final line search alpha, max atom move = 1 8.99755e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28629 | 0.28629 | 0.28629 | 0.0 | 85.26 Neigh | 0.002094 | 0.002094 | 0.002094 | 0.0 | 0.62 Comm | 0.010952 | 0.010952 | 0.010952 | 0.0 | 3.26 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.14 Other | | 0.03587 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166219 -393.00151 -393.00151 59.913655 -3.0900499 -11.550313 194.38133 -393.00151 0 1166300 -393.00201 -393.00201 -0.33063154 0.25967884 -3.090415 1.8388415 -393.00201 0 1166400 -393.00202 -393.00202 1.4080938 2.3294938 1.1797023 0.71508543 -393.00202 0 1166500 -393.00202 -393.00202 -1.1834235 -1.9575414 -0.91514117 -0.67758791 -393.00202 0 1166600 -393.00202 -393.00202 0.0033826003 0.038150882 0.058384003 -0.086387085 -393.00202 0 1166700 -393.00202 -393.00202 -0.0017647023 -0.0018123257 -0.0017166534 -0.0017651278 -393.00202 0 1166800 -393.00202 -393.00202 -0.0001035936 -6.6675599e-05 -4.9051166e-05 -0.00019505405 -393.00202 0 1166900 -393.00202 -393.00202 -7.5368741e-08 2.8790361e-08 -8.0061307e-08 -1.7483528e-07 -393.00202 0 1167000 -393.00202 -393.00202 -2.3017642e-08 3.795659e-09 -1.0788354e-08 -6.2060232e-08 -393.00202 0 1167046 -393.00202 -393.00202 1.958392e-09 5.905427e-09 1.6169395e-10 -1.9194499e-10 -393.00202 0 Loop time of 0.842465 on 1 procs for 827 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 = -393.001506613 -393.002017421 -393.002017421 Force two-norm initial, final = 0.244712 9.38577e-12 Force max component initial, final = 0.233857 7.10579e-12 Final line search alpha, max atom move = 1 7.10579e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68683 | 0.68683 | 0.68683 | 0.0 | 81.53 Neigh | 0.014173 | 0.014173 | 0.014173 | 0.0 | 1.68 Comm | 0.031941 | 0.031941 | 0.031941 | 0.0 | 3.79 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.09 Other | | 0.1086 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167046 -392.9606 -392.9606 100.38258 -57.824489 7.2169004 351.75533 -392.9606 0 1167100 -392.96204 -392.96204 36.289472 39.133221 35.852026 33.883168 -392.96204 0 1167200 -392.96209 -392.96209 -0.10539425 -1.5268162 -0.77984936 1.9904828 -392.96209 0 1167300 -392.96209 -392.96209 0.58003944 1.682478 -1.0060894 1.0637297 -392.96209 0 1167400 -392.96209 -392.96209 -0.092778261 -0.0885592 -0.10356483 -0.086210756 -392.96209 0 1167500 -392.96209 -392.96209 -0.23175518 -0.1808609 -0.29979163 -0.214613 -392.96209 0 1167600 -392.96209 -392.96209 -0.041302807 -0.048461973 -0.0061828991 -0.06926355 -392.96209 0 1167700 -392.96209 -392.96209 -0.016522619 0.015951722 -0.025494207 -0.040025373 -392.96209 0 1167800 -392.96209 -392.96209 5.2494373e-06 3.4914662e-05 3.0712567e-05 -4.9878916e-05 -392.96209 0 1167867 -392.96209 -392.96209 3.0567887e-06 -5.554931e-06 1.2828674e-05 1.896623e-06 -392.96209 0 Loop time of 1.08437 on 1 procs for 821 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 = -392.960595394 -392.962092061 -392.962092061 Force two-norm initial, final = 0.445567 1.77522e-08 Force max component initial, final = 0.423226 1.54372e-08 Final line search alpha, max atom move = 1 1.54372e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92264 | 0.92264 | 0.92264 | 0.0 | 85.09 Neigh | 0.037442 | 0.037442 | 0.037442 | 0.0 | 3.45 Comm | 0.054014 | 0.054014 | 0.054014 | 0.0 | 4.98 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.07 Other | | 0.06937 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167867 -392.9062 -392.9062 145.09247 -78.996894 31.405577 482.86873 -392.9062 0 1167900 -392.90873 -392.90873 30.471576 35.020764 26.164009 30.229955 -392.90873 0 1168000 -392.90888 -392.90888 0.95233448 0.52116448 2.0030019 0.33283704 -392.90888 0 1168100 -392.90888 -392.90888 0.22379295 0.46713711 0.14944802 0.054793717 -392.90888 0 1168200 -392.90888 -392.90888 0.46053236 0.8117137 -0.10243587 0.67231925 -392.90888 0 1168300 -392.90888 -392.90888 0.039379119 0.023449972 0.055397658 0.039289726 -392.90888 0 1168400 -392.90888 -392.90888 2.670529e-06 2.6031621e-05 -5.6197551e-06 -1.2400279e-05 -392.90888 0 1168500 -392.90888 -392.90888 -2.8872988e-07 -3.1234161e-07 -2.9278866e-07 -2.6105937e-07 -392.90888 0 1168533 -392.90888 -392.90888 3.0415373e-07 5.198914e-07 2.6624864e-07 1.2632114e-07 -392.90888 0 Loop time of 0.921171 on 1 procs for 666 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 = -392.906198138 -392.908881853 -392.908881853 Force two-norm initial, final = 0.611632 7.21071e-10 Force max component initial, final = 0.581064 6.25897e-10 Final line search alpha, max atom move = 1 6.25897e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76714 | 0.76714 | 0.76714 | 0.0 | 83.28 Neigh | 0.037237 | 0.037237 | 0.037237 | 0.0 | 4.04 Comm | 0.040406 | 0.040406 | 0.040406 | 0.0 | 4.39 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.07 Other | | 0.07561 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13209 ave 13209 max 13209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13209 Ave neighs/atom = 113.871 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168533 -392.84544 -392.84544 182.12106 -73.882319 51.128278 569.11722 -392.84544 0 1168600 -392.84897 -392.84897 1.0666559 -3.7133051 -1.7294872 8.6427601 -392.84897 0 1168700 -392.84904 -392.84904 0.87324395 3.2104946 -2.1716193 1.5808565 -392.84904 0 1168800 -392.84904 -392.84904 0.61305506 0.038655031 1.8733068 -0.07279669 -392.84904 0 1168900 -392.84904 -392.84904 0.25014065 0.29382169 0.22934462 0.22725563 -392.84904 0 1169000 -392.84904 -392.84904 0.12009327 0.059316 0.10596227 0.19500154 -392.84904 0 1169040 -392.84904 -392.84904 -0.0029593572 -0.0037500842 -0.0034993003 -0.0016286871 -392.84904 0 Loop time of 0.7649 on 1 procs for 507 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 = -392.845435045 -392.849044639 -392.849044639 Force two-norm initial, final = 0.718134 9.09228e-06 Force max component initial, final = 0.685 4.51599e-06 Final line search alpha, max atom move = 1 4.51599e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63445 | 0.63445 | 0.63445 | 0.0 | 82.95 Neigh | 0.032804 | 0.032804 | 0.032804 | 0.0 | 4.29 Comm | 0.03327 | 0.03327 | 0.03327 | 0.0 | 4.35 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.06 Other | | 0.06379 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169040 -392.785 -392.785 197.28897 -66.235079 58.110524 599.99145 -392.785 0 1169100 -392.78886 -392.78886 -37.556882 18.356154 -26.443918 -104.58288 -392.78886 0 1169200 -392.78892 -392.78892 0.4694669 3.4222694 -0.48563895 -1.5282298 -392.78892 0 1169300 -392.78892 -392.78892 -0.16274796 -0.7146284 -0.95697168 1.1833562 -392.78892 0 1169400 -392.78892 -392.78892 -0.19167896 -0.27457993 -0.48184828 0.18139133 -392.78892 0 1169500 -392.78892 -392.78892 -0.097318058 0.051067405 -0.066426215 -0.27659536 -392.78892 0 1169600 -392.78892 -392.78892 -0.15673004 -0.043595662 -0.27127875 -0.15531571 -392.78892 0 1169700 -392.78892 -392.78892 -0.038263009 -0.089664117 -0.040227982 0.015103073 -392.78892 0 1169800 -392.78892 -392.78892 -0.032948841 -0.024350022 -0.042394899 -0.032101603 -392.78892 0 1169843 -392.78892 -392.78892 0.00059455695 -0.0038541036 0.00068870239 0.004949072 -392.78892 0 Loop time of 0.798616 on 1 procs for 803 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 = -392.784995648 -392.788917802 -392.788917802 Force two-norm initial, final = 0.755264 7.61912e-06 Force max component initial, final = 0.722365 5.95758e-06 Final line search alpha, max atom move = 1 5.95758e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63809 | 0.63809 | 0.63809 | 0.0 | 79.90 Neigh | 0.04582 | 0.04582 | 0.04582 | 0.0 | 5.74 Comm | 0.024843 | 0.024843 | 0.024843 | 0.0 | 3.11 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.09 Other | | 0.08902 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169843 -392.81948 -392.81948 -99.915903 -37.978618 20.459768 -282.22886 -392.81948 0 1169900 -392.82042 -392.82042 -1.6741563 -2.6918236 -2.7846871 0.45404187 -392.82042 0 1170000 -392.82045 -392.82045 0.44893372 -0.58906398 1.0683351 0.86753 -392.82045 0 1170100 -392.82045 -392.82045 1.1480904 1.1056478 -0.073306684 2.4119302 -392.82045 0 1170200 -392.82045 -392.82045 0.50996084 0.51666284 0.55501849 0.45820118 -392.82045 0 1170300 -392.82045 -392.82045 -0.0089078479 0.036776571 -0.029459148 -0.034040966 -392.82045 0 1170400 -392.82045 -392.82045 -0.00021919171 -0.0004755262 -4.5320831e-05 -0.00013672809 -392.82045 0 1170500 -392.82045 -392.82045 -3.7099637e-06 -3.2398123e-06 -5.7753187e-06 -2.1147602e-06 -392.82045 0 1170600 -392.82045 -392.82045 -4.7583079e-08 5.2497552e-08 -8.0293341e-08 -1.1495345e-07 -392.82045 0 1170622 -392.82045 -392.82045 3.44265e-09 -4.6536239e-10 3.1360379e-10 1.0479709e-08 -392.82045 0 Loop time of 0.526063 on 1 procs for 779 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.819481195 -392.820449412 -392.820449412 Force two-norm initial, final = 0.355759 2.27448e-11 Force max component initial, final = 0.339901 1.26219e-11 Final line search alpha, max atom move = 1 1.26219e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4241 | 0.4241 | 0.4241 | 0.0 | 80.62 Neigh | 0.027472 | 0.027472 | 0.027472 | 0.0 | 5.22 Comm | 0.017155 | 0.017155 | 0.017155 | 0.0 | 3.26 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.14 Other | | 0.05646 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 55 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170622 -392.76235 -392.76235 182.38932 -78.282326 61.95522 563.49506 -392.76235 0 1170700 -392.76567 -392.76567 -0.88071295 -11.712158 10.535096 -1.4650773 -392.76567 0 1170800 -392.76572 -392.76572 -0.69704277 -0.16070623 -1.4430224 -0.48739964 -392.76572 0 1170900 -392.76572 -392.76572 -0.78798877 2.2483243 -1.7781047 -2.8341859 -392.76572 0 1171000 -392.76572 -392.76572 -0.23230871 -0.28991434 -0.28059198 -0.1264198 -392.76572 0 1171100 -392.76572 -392.76572 0.012350636 0.017045407 0.0080342963 0.011972205 -392.76572 0 1171200 -392.76572 -392.76572 2.7237278e-06 -1.8007819e-05 -8.2135147e-05 0.00010831415 -392.76572 0 1171300 -392.76572 -392.76572 2.5512609e-07 3.7244361e-07 4.7836555e-07 -8.5430898e-08 -392.76572 0 1171400 -392.76572 -392.76572 1.4765097e-09 4.603491e-08 -2.3096148e-08 -1.8509232e-08 -392.76572 0 1171413 -392.76572 -392.76572 -1.6085426e-08 -1.2473916e-08 -2.1564148e-08 -1.4218214e-08 -392.76572 0 Loop time of 0.523887 on 1 procs for 791 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 = -392.762352463 -392.765720712 -392.765720712 Force two-norm initial, final = 0.711609 3.55692e-11 Force max component initial, final = 0.678526 2.59727e-11 Final line search alpha, max atom move = 1 2.59727e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42698 | 0.42698 | 0.42698 | 0.0 | 81.50 Neigh | 0.025991 | 0.025991 | 0.025991 | 0.0 | 4.96 Comm | 0.017636 | 0.017636 | 0.017636 | 0.0 | 3.37 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.04 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.14 Other | | 0.05236 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171413 -392.7136 -392.7136 149.28404 -110.12155 53.760116 504.21356 -392.7136 0 1171500 -392.7162 -392.7162 -1.7751166 -4.586082 -0.11176996 -0.627498 -392.7162 0 1171600 -392.71625 -392.71625 0.53122285 -0.63447952 1.587275 0.64087303 -392.71625 0 1171700 -392.71625 -392.71625 0.0025640698 -0.0077185255 0.0076317411 0.0077789938 -392.71625 0 1171800 -392.71625 -392.71625 0.0033320625 0.004469698 0.001717304 0.0038091855 -392.71625 0 1171900 -392.71625 -392.71625 1.155577e-05 -4.45434e-06 -1.4412789e-05 5.353444e-05 -392.71625 0 1172000 -392.71625 -392.71625 4.9477565e-08 -1.1592304e-06 1.6585334e-07 1.1418098e-06 -392.71625 0 1172049 -392.71625 -392.71625 8.6186111e-09 1.2501442e-08 -1.0325929e-09 1.4386985e-08 -392.71625 0 Loop time of 0.598026 on 1 procs for 636 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 = -392.713600531 -392.716249289 -392.716249289 Force two-norm initial, final = 0.644502 2.61058e-11 Force max component initial, final = 0.607323 1.73266e-11 Final line search alpha, max atom move = 1 1.73266e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49479 | 0.49479 | 0.49479 | 0.0 | 82.74 Neigh | 0.021328 | 0.021328 | 0.021328 | 0.0 | 3.57 Comm | 0.019356 | 0.019356 | 0.019356 | 0.0 | 3.24 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.10 Other | | 0.06187 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13140 ave 13140 max 13140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13140 Ave neighs/atom = 113.276 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172049 -392.67093 -392.67093 122.66394 -99.563619 43.107334 424.44809 -392.67093 0 1172100 -392.67274 -392.67274 -22.640517 -33.163594 -8.0799732 -26.677983 -392.67274 0 1172200 -392.67282 -392.67282 4.1431819 2.7597803 7.2946578 2.3751075 -392.67282 0 1172300 -392.67283 -392.67283 0.78784974 1.7566337 0.048065379 0.55885017 -392.67283 0 1172400 -392.67283 -392.67283 -0.006748368 -0.0036834336 -0.0080623352 -0.0084993351 -392.67283 0 1172500 -392.67283 -392.67283 2.365497e-05 0.00046385699 -0.00029653556 -9.6356517e-05 -392.67283 0 1172600 -392.67283 -392.67283 2.4565447e-07 -1.6107139e-06 2.0920394e-06 2.556379e-07 -392.67283 0 1172629 -392.67283 -392.67283 -1.1550713e-07 -3.9473718e-07 -8.9216111e-07 9.4037691e-07 -392.67283 0 Loop time of 0.397566 on 1 procs for 580 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.670934097 -392.672825276 -392.672825276 Force two-norm initial, final = 0.54469 1.63626e-09 Force max component initial, final = 0.511372 1.13284e-09 Final line search alpha, max atom move = 1 1.13284e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31908 | 0.31908 | 0.31908 | 0.0 | 80.26 Neigh | 0.024169 | 0.024169 | 0.024169 | 0.0 | 6.08 Comm | 0.013563 | 0.013563 | 0.013563 | 0.0 | 3.41 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.13 Other | | 0.04013 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172629 -392.6358 -392.6358 112.68059 -47.74104 36.695513 349.08729 -392.6358 0 1172700 -392.6371 -392.6371 0.030593221 -3.316862 10.096024 -6.6873825 -392.6371 0 1172800 -392.63711 -392.63711 -0.078495445 -0.006269159 -0.32817802 0.09896084 -392.63711 0 1172900 -392.63711 -392.63711 0.050214542 0.20533907 -0.0083148037 -0.046380644 -392.63711 0 1173000 -392.63711 -392.63711 -0.0017942952 -0.001159294 -0.00123228 -0.0029913117 -392.63711 0 1173061 -392.63711 -392.63711 4.421146e-08 5.8865938e-06 -5.6383239e-06 -1.156355e-07 -392.63711 0 Loop time of 0.289052 on 1 procs for 432 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -392.635800874 -392.637111077 -392.637111077 Force two-norm initial, final = 0.441508 1.34809e-08 Force max component initial, final = 0.420663 7.09542e-09 Final line search alpha, max atom move = 0.5 3.54771e-09 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22957 | 0.22957 | 0.22957 | 0.0 | 79.42 Neigh | 0.020621 | 0.020621 | 0.020621 | 0.0 | 7.13 Comm | 0.010187 | 0.010187 | 0.010187 | 0.0 | 3.52 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.13 Other | | 0.02823 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173061 -392.60977 -392.60977 98.122809 -6.4851433 31.624917 269.22865 -392.60977 0 1173100 -392.61054 -392.61054 26.662172 9.7763688 49.096906 21.113241 -392.61054 0 1173200 -392.61057 -392.61057 -0.23143462 -0.3149685 -0.15051572 -0.22881963 -392.61057 0 1173300 -392.61057 -392.61057 -0.21750099 -0.13108653 -0.12477987 -0.39663657 -392.61057 0 1173400 -392.61057 -392.61057 -0.083801166 -0.067890587 -0.052100078 -0.13141283 -392.61057 0 1173500 -392.61057 -392.61057 0.01825863 0.03133794 0.0095533276 0.013884623 -392.61057 0 1173562 -392.61057 -392.61057 4.6787819e-05 4.6450252e-05 0.00010334735 -9.4341469e-06 -392.61057 0 Loop time of 0.331018 on 1 procs for 501 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.609769734 -392.610567857 -392.610567857 Force two-norm initial, final = 0.338404 3.69269e-07 Force max component initial, final = 0.324491 1.2458e-07 Final line search alpha, max atom move = 1 1.2458e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26897 | 0.26897 | 0.26897 | 0.0 | 81.26 Neigh | 0.016735 | 0.016735 | 0.016735 | 0.0 | 5.06 Comm | 0.011183 | 0.011183 | 0.011183 | 0.0 | 3.38 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.14 Other | | 0.03359 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173562 -392.59319 -392.59319 71.331492 8.0005304 24.760861 181.23309 -392.59319 0 1173600 -392.59354 -392.59354 5.303852 -7.8624606 -8.5133991 32.287416 -392.59354 0 1173700 -392.59356 -392.59356 -1.9100183 1.0589252 -4.9844571 -1.804523 -392.59356 0 1173800 -392.59356 -392.59356 -1.2682755 -0.70834249 -1.6028422 -1.4936418 -392.59356 0 1173900 -392.59356 -392.59356 -0.085142716 0.30247821 -0.011506583 -0.54639978 -392.59356 0 1174000 -392.59356 -392.59356 -0.016247326 -0.056215524 0.08024155 -0.072768004 -392.59356 0 1174100 -392.59356 -392.59356 -0.0014503048 -0.0067760397 0.0029867498 -0.00056162438 -392.59356 0 1174200 -392.59356 -392.59356 -0.011829783 -0.0085290416 -0.010708143 -0.016252163 -392.59356 0 1174300 -392.59356 -392.59356 -0.00054718121 -0.00055178823 -0.00051302372 -0.00057673168 -392.59356 0 1174400 -392.59356 -392.59356 6.0278605e-07 9.9744261e-07 1.5424562e-07 6.5666992e-07 -392.59356 0 1174480 -392.59356 -392.59356 -6.6626025e-10 3.7401779e-09 -3.3390394e-09 -2.3999192e-09 -392.59356 0 Loop time of 0.653283 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.593187372 -392.593557512 -392.593557512 Force two-norm initial, final = 0.228534 7.95557e-12 Force max component initial, final = 0.218468 4.50915e-12 Final line search alpha, max atom move = 1 4.50915e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54435 | 0.54435 | 0.54435 | 0.0 | 83.33 Neigh | 0.015155 | 0.015155 | 0.015155 | 0.0 | 2.32 Comm | 0.021549 | 0.021549 | 0.021549 | 0.0 | 3.30 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.04 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.15 Other | | 0.07102 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174480 -392.58535 -392.58535 31.031168 -1.6672955 8.0304951 86.730304 -392.58535 0 1174500 -392.58543 -392.58543 -4.1164004 -2.4573942 -12.047006 2.155199 -392.58543 0 1174600 -392.58543 -392.58543 -0.20725945 -0.24800412 -0.022155485 -0.35161874 -392.58543 0 1174700 -392.58543 -392.58543 0.050483408 -0.14938776 0.45987203 -0.15903405 -392.58543 0 1174800 -392.58543 -392.58543 -0.052368667 -0.08595693 -0.0031785987 -0.067970471 -392.58543 0 1174900 -392.58543 -392.58543 0.072386295 -0.056582577 0.12443156 0.1493099 -392.58543 0 1174918 -392.58543 -392.58543 -0.00067581016 -0.0012446055 -0.01274535 0.011962525 -392.58543 0 Loop time of 0.315069 on 1 procs for 438 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.585347183 -392.585433811 -392.585433811 Force two-norm initial, final = 0.108718 2.80032e-05 Force max component initial, final = 0.104562 1.53666e-05 Final line search alpha, max atom move = 1 1.53666e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26334 | 0.26334 | 0.26334 | 0.0 | 83.58 Neigh | 0.0059521 | 0.0059521 | 0.0059521 | 0.0 | 1.89 Comm | 0.01047 | 0.01047 | 0.01047 | 0.0 | 3.32 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.15 Other | | 0.03474 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174918 -392.58544 -392.58544 -1.1374313 1.4519988 -4.6219098 -0.2423828 -392.58544 0 1175000 -392.58545 -392.58545 1.0811381 1.8944064 0.5219203 0.82708748 -392.58545 0 1175100 -392.58545 -392.58545 -0.19851172 -0.19805587 -0.58522682 0.18774753 -392.58545 0 1175200 -392.58545 -392.58545 -0.030622539 -0.13531217 0.025044054 0.018400494 -392.58545 0 1175300 -392.58545 -392.58545 0.00072243139 0.00091948227 0.00087139883 0.00037641308 -392.58545 0 1175400 -392.58545 -392.58545 1.72597e-05 0.00017844581 -0.00012360242 -3.0642877e-06 -392.58545 0 1175500 -392.58545 -392.58545 6.1357861e-08 2.3615725e-07 1.4255952e-08 -6.6339614e-08 -392.58545 0 1175546 -392.58545 -392.58545 -3.9246786e-09 1.1419481e-09 -7.5525748e-09 -5.3634091e-09 -392.58545 0 Loop time of 0.384161 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.585439232 -392.585445887 -392.585445887 Force two-norm initial, final = 0.010075 1.20655e-11 Force max component initial, final = 0.00557244 9.10585e-12 Final line search alpha, max atom move = 1 9.10585e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3311 | 0.3311 | 0.3311 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012032 | 0.012032 | 0.012032 | 0.0 | 3.13 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.14 Other | | 0.04038 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175546 -392.59371 -392.59371 -35.829995 -0.098190121 -17.689308 -89.702488 -392.59371 0 1175600 -392.59383 -392.59383 0.68249574 -1.0378014 2.7564192 0.32886932 -392.59383 0 1175700 -392.59383 -392.59383 -0.70250632 -1.6229669 -0.21896373 -0.2655883 -392.59383 0 1175800 -392.59383 -392.59383 -0.071998031 -0.40861546 0.095509478 0.097111892 -392.59383 0 1175900 -392.59383 -392.59383 -0.31624597 -0.31896156 -0.29579775 -0.33397859 -392.59383 0 1176000 -392.59383 -392.59383 -0.0062625838 0.0038561574 0.04693588 -0.069579789 -392.59383 0 1176100 -392.59383 -392.59383 -0.0034836337 -0.010381333 -0.0037308272 0.003661259 -392.59383 0 1176200 -392.59383 -392.59383 -0.0058965028 -0.0086371374 -0.0054419595 -0.0036104115 -392.59383 0 1176300 -392.59383 -392.59383 -0.00036981927 -0.00052260558 -0.00031527812 -0.00027157413 -392.59383 0 1176400 -392.59383 -392.59383 2.7286198e-08 4.5845986e-10 4.631848e-08 3.5081655e-08 -392.59383 0 1176452 -392.59383 -392.59383 -1.2961186e-08 -9.0585154e-09 -5.2573164e-09 -2.4567726e-08 -392.59383 0 Loop time of 0.579864 on 1 procs for 906 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 = -392.593710996 -392.593832836 -392.593832836 Force two-norm initial, final = 0.115242 3.24591e-11 Force max component initial, final = 0.10815 2.96202e-11 Final line search alpha, max atom move = 1 2.96202e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49228 | 0.49228 | 0.49228 | 0.0 | 84.90 Neigh | 0.0068684 | 0.0068684 | 0.0068684 | 0.0 | 1.18 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 3.23 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.14 Other | | 0.06104 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176452 -392.61121 -392.61121 -72.523023 -5.4503768 -30.704029 -181.41466 -392.61121 0 1176500 -392.61164 -392.61164 -2.7063851 -6.2729323 -10.539175 8.6929519 -392.61164 0 1176600 -392.61165 -392.61165 -0.27557894 1.0717488 -0.20445142 -1.6940342 -392.61165 0 1176700 -392.61166 -392.61166 -1.6337423 -1.1505913 -1.8216405 -1.928995 -392.61166 0 1176800 -392.61166 -392.61166 -0.65980845 -1.107028 -0.94009037 0.067693017 -392.61166 0 1176900 -392.61166 -392.61166 0.21832999 -0.030094683 0.052712572 0.63237209 -392.61166 0 1177000 -392.61166 -392.61166 0.12965385 0.051957943 -0.040625529 0.37762913 -392.61166 0 1177100 -392.61166 -392.61166 0.097105641 0.036804552 -0.067616336 0.32212871 -392.61166 0 1177200 -392.61166 -392.61166 0.14084599 0.074496554 0.18167713 0.16636427 -392.61166 0 1177300 -392.61166 -392.61166 2.389247e-05 2.2923615e-05 4.3418853e-05 5.334942e-06 -392.61166 0 1177400 -392.61166 -392.61166 -4.9315088e-07 -1.2254028e-07 -6.523001e-07 -7.0461225e-07 -392.61166 0 1177460 -392.61166 -392.61166 3.4010359e-09 1.4257369e-08 6.2131897e-09 -1.0267451e-08 -392.61166 0 Loop time of 0.663854 on 1 procs for 1008 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 = -392.611207062 -392.611657826 -392.611657826 Force two-norm initial, final = 0.230629 4.11332e-11 Force max component initial, final = 0.218709 1.71858e-11 Final line search alpha, max atom move = 1 1.71858e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54602 | 0.54602 | 0.54602 | 0.0 | 82.25 Neigh | 0.0272 | 0.0272 | 0.0272 | 0.0 | 4.10 Comm | 0.021957 | 0.021957 | 0.021957 | 0.0 | 3.31 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.14 Other | | 0.06759 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177460 -392.63861 -392.63861 -91.990409 15.387694 -33.969888 -257.38903 -392.63861 0 1177500 -392.63945 -392.63945 8.7614628 6.0934926 20.892197 -0.70130098 -392.63945 0 1177600 -392.6395 -392.6395 3.8519738 4.3863204 3.5612087 3.6083922 -392.6395 0 1177700 -392.6395 -392.6395 0.21178563 0.38219137 0.17069027 0.082475255 -392.6395 0 1177800 -392.6395 -392.6395 0.12267047 0.16186694 0.054846316 0.15129817 -392.6395 0 1177900 -392.6395 -392.6395 0.14057597 0.21530933 0.071277799 0.13514078 -392.6395 0 1178000 -392.6395 -392.6395 -5.7338519e-06 0.0062587844 -0.0069995501 0.00072356419 -392.6395 0 1178039 -392.6395 -392.6395 0.00059349476 0.00079507615 0.00051521057 0.00047019756 -392.6395 0 Loop time of 0.386294 on 1 procs for 579 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.638606216 -392.639503308 -392.639503308 Force two-norm initial, final = 0.32553 1.30989e-06 Force max component initial, final = 0.310259 9.5818e-07 Final line search alpha, max atom move = 1 9.5818e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31293 | 0.31293 | 0.31293 | 0.0 | 81.01 Neigh | 0.021548 | 0.021548 | 0.021548 | 0.0 | 5.58 Comm | 0.012952 | 0.012952 | 0.012952 | 0.0 | 3.35 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.13 Other | | 0.03825 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178039 -392.67539 -392.67539 -97.021806 61.071722 -36.604641 -315.5325 -392.67539 0 1178100 -392.67671 -392.67671 4.5403012 10.477498 2.4347771 0.70862884 -392.67671 0 1178200 -392.67675 -392.67675 -0.39636355 -0.6843194 -0.24691093 -0.25786032 -392.67675 0 1178300 -392.67675 -392.67675 -0.31789054 -0.44785282 -0.088288262 -0.41753053 -392.67675 0 1178400 -392.67675 -392.67675 -0.54251879 -2.2576601 1.7814682 -1.1513644 -392.67675 0 1178500 -392.67675 -392.67675 -0.12917428 -0.077439639 0.00099503012 -0.31107823 -392.67675 0 1178600 -392.67675 -392.67675 -0.028465921 -0.014877928 0.0020922091 -0.072612044 -392.67675 0 1178700 -392.67675 -392.67675 -0.032176193 -0.014808678 -0.021757072 -0.059962829 -392.67675 0 1178754 -392.67675 -392.67675 -0.0058992461 -0.0060514132 -0.0043701203 -0.0072762048 -392.67675 0 Loop time of 0.481886 on 1 procs for 715 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 = -392.675390688 -392.676753411 -392.676753411 Force two-norm initial, final = 0.404482 1.49218e-05 Force max component initial, final = 0.380276 8.76989e-06 Final line search alpha, max atom move = 1 8.76989e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39068 | 0.39068 | 0.39068 | 0.0 | 81.07 Neigh | 0.026197 | 0.026197 | 0.026197 | 0.0 | 5.44 Comm | 0.016229 | 0.016229 | 0.016229 | 0.0 | 3.37 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.13 Other | | 0.04802 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178754 -392.7198 -392.7198 -98.187518 108.96759 -41.688166 -361.84197 -392.7198 0 1178800 -392.72152 -392.72152 4.6863468 14.799042 3.5171046 -4.2571058 -392.72152 0 1178900 -392.72161 -392.72161 0.21977309 -0.12072076 0.0233826 0.75665744 -392.72161 0 1179000 -392.72162 -392.72162 0.12341209 0.40995782 0.08880994 -0.12853148 -392.72162 0 1179100 -392.72162 -392.72162 -0.025139331 0.047114624 -0.036642874 -0.085889744 -392.72162 0 1179200 -392.72162 -392.72162 2.8361773e-05 0.0022373501 -0.002975169 0.00082290417 -392.72162 0 1179300 -392.72162 -392.72162 5.1585095e-07 3.2526859e-05 7.1224361e-06 -3.8101743e-05 -392.72162 0 1179329 -392.72162 -392.72162 -7.7869049e-06 -8.4356615e-07 -2.5007169e-05 2.4900208e-06 -392.72162 0 Loop time of 0.449717 on 1 procs for 575 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.719795563 -392.721615938 -392.721615938 Force two-norm initial, final = 0.47468 3.27324e-08 Force max component initial, final = 0.436002 3.01278e-08 Final line search alpha, max atom move = 1 3.01278e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35896 | 0.35896 | 0.35896 | 0.0 | 79.82 Neigh | 0.027863 | 0.027863 | 0.027863 | 0.0 | 6.20 Comm | 0.015393 | 0.015393 | 0.015393 | 0.0 | 3.42 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.14 Other | | 0.04676 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179329 -392.76992 -392.76992 -118.94214 106.2625 -50.726797 -412.36212 -392.76992 0 1179400 -392.77226 -392.77226 11.462299 39.677592 -3.1060534 -2.1846401 -392.77226 0 1179500 -392.77231 -392.77231 0.0088347183 1.1685637 -0.096676919 -1.0453826 -392.77231 0 1179600 -392.77231 -392.77231 0.037611721 0.062166041 0.022717537 0.027951587 -392.77231 0 1179700 -392.77231 -392.77231 0.013004879 0.012874107 0.013405401 0.01273513 -392.77231 0 1179800 -392.77231 -392.77231 2.2899208e-05 1.8894119e-05 1.4195878e-05 3.5607626e-05 -392.77231 0 1179846 -392.77231 -392.77231 -6.6682708e-09 -2.8178605e-06 -4.5171923e-07 3.249575e-06 -392.77231 0 Loop time of 0.380872 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.769917767 -392.772308231 -392.772308231 Force two-norm initial, final = 0.53569 5.26954e-09 Force max component initial, final = 0.496774 3.91531e-09 Final line search alpha, max atom move = 1 3.91531e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30548 | 0.30548 | 0.30548 | 0.0 | 80.20 Neigh | 0.022647 | 0.022647 | 0.022647 | 0.0 | 5.95 Comm | 0.01302 | 0.01302 | 0.01302 | 0.0 | 3.42 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.13 Other | | 0.03913 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179846 -392.82504 -392.82504 -151.54694 69.768785 -57.281877 -467.12774 -392.82504 0 1179900 -392.82795 -392.82795 1.1621288 3.7167736 7.6011266 -7.8315137 -392.82795 0 1180000 -392.82804 -392.82804 -0.19808795 -1.0574586 0.36902662 0.094168102 -392.82804 0 1180100 -392.82804 -392.82804 0.083168034 -0.50848994 0.65912131 0.098872731 -392.82804 0 1180200 -392.82804 -392.82804 0.22728437 0.26814815 0.26306064 0.15064433 -392.82804 0 1180300 -392.82804 -392.82804 -0.075292457 0.091586109 -0.14416916 -0.17329432 -392.82804 0 1180400 -392.82804 -392.82804 -0.14511973 -0.40044064 -0.12298411 0.088065563 -392.82804 0 1180500 -392.82804 -392.82804 -0.10171481 -0.08533717 -0.052159988 -0.16764728 -392.82804 0 1180600 -392.82804 -392.82804 -0.043370581 -0.11691898 0.0030786918 -0.016271455 -392.82804 0 1180700 -392.82804 -392.82804 -0.0018753923 -0.0022812804 -0.00192204 -0.0014228566 -392.82804 0 1180800 -392.82804 -392.82804 -6.2575507e-06 -7.2613593e-06 -9.4225209e-06 -2.0887719e-06 -392.82804 0 1180900 -392.82804 -392.82804 -2.1589436e-10 -1.8017459e-09 -2.2726105e-09 3.4266733e-09 -392.82804 0 1180972 -392.82804 -392.82804 -1.4465194e-08 1.46863e-08 -2.5026142e-08 -3.3055741e-08 -392.82804 0 Loop time of 0.810695 on 1 procs for 1126 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.825044884 -392.82804462 -392.82804462 Force two-norm initial, final = 0.594206 5.35444e-11 Force max component initial, final = 0.562615 3.98183e-11 Final line search alpha, max atom move = 1 3.98183e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67147 | 0.67147 | 0.67147 | 0.0 | 82.83 Neigh | 0.026132 | 0.026132 | 0.026132 | 0.0 | 3.22 Comm | 0.026477 | 0.026477 | 0.026477 | 0.0 | 3.27 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.14 Other | | 0.08528 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180972 -392.88321 -392.88321 -156.56445 72.373239 -56.646828 -485.41976 -392.88321 0 1181000 -392.886 -392.886 44.343095 -16.040538 89.098367 59.971455 -392.886 0 1181100 -392.88633 -392.88633 -5.6601273 3.9676645 -12.289738 -8.6583088 -392.88633 0 1181200 -392.88634 -392.88634 0.18903978 1.2768924 -0.86894334 0.1591703 -392.88634 0 1181300 -392.88634 -392.88634 -0.11089474 -0.53554637 -0.2345172 0.43737935 -392.88634 0 1181400 -392.88634 -392.88634 -0.0018219114 -0.0065059775 0.001153752 -0.00011350875 -392.88634 0 1181495 -392.88634 -392.88634 0.0009752633 0.0003921195 0.001192686 0.0013409844 -392.88634 0 Loop time of 0.401576 on 1 procs for 523 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.883211787 -392.886337805 -392.886337805 Force two-norm initial, final = 0.61598 2.22818e-06 Force max component initial, final = 0.584476 1.6149e-06 Final line search alpha, max atom move = 1 1.6149e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31167 | 0.31167 | 0.31167 | 0.0 | 77.61 Neigh | 0.034534 | 0.034534 | 0.034534 | 0.0 | 8.60 Comm | 0.014162 | 0.014162 | 0.014162 | 0.0 | 3.53 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.13 Other | | 0.04061 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181495 -392.93932 -392.93932 -138.45912 84.809862 -48.090797 -452.09642 -392.93932 0 1181500 -392.9409 -392.9409 -113.38328 -272.43999 269.14575 -336.85562 -392.9409 0 1181600 -392.94193 -392.94193 -19.918644 -26.879247 -13.866087 -19.010599 -392.94193 0 1181700 -392.94195 -392.94195 -1.4136849 -2.5859667 -0.69697822 -0.95810968 -392.94195 0 1181800 -392.94195 -392.94195 -1.3692456 -2.7214234 -0.84537993 -0.54093348 -392.94195 0 1181900 -392.94195 -392.94195 -0.48051352 -0.85877905 -0.1085787 -0.47418281 -392.94195 0 1182000 -392.94195 -392.94195 0.21195176 -0.0030277355 0.5534854 0.085397626 -392.94195 0 1182100 -392.94195 -392.94195 0.15136619 0.29794295 0.094362711 0.061792909 -392.94195 0 1182200 -392.94195 -392.94195 -0.070137609 -0.057950783 -0.081773169 -0.070688875 -392.94195 0 1182300 -392.94195 -392.94195 -4.7655634e-05 0.00051128052 0.0001121907 -0.00076643812 -392.94195 0 1182400 -392.94195 -392.94195 1.9526825e-06 -5.5185624e-05 7.0049664e-06 5.4038706e-05 -392.94195 0 1182464 -392.94195 -392.94195 -1.8070533e-08 -6.8112371e-07 3.6805929e-07 2.5885281e-07 -392.94195 0 Loop time of 1.32239 on 1 procs for 969 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 = -392.939317654 -392.941954563 -392.941954563 Force two-norm initial, final = 0.575984 1.20271e-09 Force max component initial, final = 0.544199 8.19494e-10 Final line search alpha, max atom move = 1 8.19494e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0989 | 1.0989 | 1.0989 | 0.0 | 83.10 Neigh | 0.042894 | 0.042894 | 0.042894 | 0.0 | 3.24 Comm | 0.04985 | 0.04985 | 0.04985 | 0.0 | 3.77 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.07 Other | | 0.1297 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182464 -392.98636 -392.98636 -103.90225 85.608615 -32.441633 -364.87373 -392.98636 0 1182500 -392.98795 -392.98795 3.9289736 11.077546 -2.9019845 3.6113592 -392.98795 0 1182600 -392.98805 -392.98805 -0.68516728 2.7519667 -4.9426195 0.13515089 -392.98805 0 1182700 -392.98805 -392.98805 -0.17223838 -1.5026023 1.037364 -0.05147684 -392.98805 0 1182800 -392.98805 -392.98805 0.88542084 0.009077546 1.0661683 1.5810167 -392.98805 0 1182900 -392.98806 -392.98806 0.072273831 0.24925352 -0.23161349 0.19918146 -392.98806 0 1183000 -392.98806 -392.98806 -0.0013854754 -0.017887903 0.0077578182 0.0059736588 -392.98806 0 1183100 -392.98806 -392.98806 -0.00024331173 -0.0006498502 -0.00012194449 4.1859492e-05 -392.98806 0 1183200 -392.98806 -392.98806 -1.5013527e-06 -6.9517423e-06 2.9631429e-06 -5.154587e-07 -392.98806 0 1183243 -392.98806 -392.98806 -3.9281059e-08 -3.5051803e-08 -3.1617127e-08 -5.1174248e-08 -392.98806 0 Loop time of 0.631925 on 1 procs for 779 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 = -392.986364868 -392.988055201 -392.988055201 Force two-norm initial, final = 0.46829 8.41993e-11 Force max component initial, final = 0.439104 6.15961e-11 Final line search alpha, max atom move = 1 6.15961e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47633 | 0.47633 | 0.47633 | 0.0 | 75.38 Neigh | 0.06955 | 0.06955 | 0.06955 | 0.0 | 11.01 Comm | 0.02996 | 0.02996 | 0.02996 | 0.0 | 4.74 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.12 Other | | 0.05517 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183243 -393.01776 -393.01776 -69.255465 46.448504 -15.883268 -238.33163 -393.01776 0 1183300 -393.01845 -393.01845 6.3320968 2.4934353 9.0462096 7.4566457 -393.01845 0 1183400 -393.01848 -393.01848 1.7397701 4.5678601 4.4880912 -3.8366409 -393.01848 0 1183500 -393.01848 -393.01848 0.17786215 0.86548972 -0.78025872 0.44835546 -393.01848 0 1183600 -393.01848 -393.01848 -0.30804941 0.014196097 -0.64032568 -0.29801866 -393.01848 0 1183700 -393.01848 -393.01848 -0.12169545 -0.019982848 -0.1927859 -0.15231761 -393.01848 0 1183800 -393.01848 -393.01848 -0.029492618 -0.011609638 -0.037592878 -0.039275338 -393.01848 0 1183900 -393.01848 -393.01848 -0.11541876 -0.083528065 -0.13133615 -0.13139205 -393.01848 0 1184000 -393.01848 -393.01848 -0.0033097422 -0.00065924696 -0.015861744 0.0065917644 -393.01848 0 1184051 -393.01848 -393.01848 0.0096350759 0.011956784 0.0082607075 0.0086877367 -393.01848 0 Loop time of 0.579969 on 1 procs for 808 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.017758321 -393.01848064 -393.01848064 Force two-norm initial, final = 0.303459 2.60418e-05 Force max component initial, final = 0.286771 1.43835e-05 Final line search alpha, max atom move = 1 1.43835e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46714 | 0.46714 | 0.46714 | 0.0 | 80.55 Neigh | 0.039397 | 0.039397 | 0.039397 | 0.0 | 6.79 Comm | 0.018977 | 0.018977 | 0.018977 | 0.0 | 3.27 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.13 Other | | 0.05358 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 109 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184051 -393.02936 -393.02936 -22.700282 0.52984648 5.7002857 -74.330977 -393.02936 0 1184100 -393.02946 -393.02946 -1.0117462 -0.66948974 -1.2376265 -1.1281224 -393.02946 0 1184200 -393.02946 -393.02946 -0.16884484 0.771639 -2.3312384 1.0530648 -393.02946 0 1184300 -393.02946 -393.02946 -0.25731033 0.23086674 -0.51774592 -0.48505179 -393.02946 0 1184359 -393.02946 -393.02946 0.033131378 0.060291538 -0.0090414312 0.048144026 -393.02946 0 Loop time of 0.202905 on 1 procs for 308 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 = -393.029360464 -393.029462795 -393.029462795 Force two-norm initial, final = 0.0948449 0.000108615 Force max component initial, final = 0.0894291 7.2534e-05 Final line search alpha, max atom move = 1 7.2534e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16591 | 0.16591 | 0.16591 | 0.0 | 81.77 Neigh | 0.0090895 | 0.0090895 | 0.0090895 | 0.0 | 4.48 Comm | 0.0067379 | 0.0067379 | 0.0067379 | 0.0 | 3.32 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.13 Other | | 0.02086 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13218 Ave neighs/atom = 113.948 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184359 -393.01957 -393.01957 34.274504 -35.381083 31.615855 106.58874 -393.01957 0 1184400 -393.01971 -393.01971 0.18820439 0.65822341 0.55104177 -0.64465202 -393.01971 0 1184500 -393.01972 -393.01972 0.31475258 -3.8671996 1.6273746 3.1840828 -393.01972 0 1184600 -393.01972 -393.01972 1.1232647 1.5906482 1.8789389 -0.099792914 -393.01972 0 1184700 -393.01972 -393.01972 0.27954294 0.65130815 0.49157559 -0.30425491 -393.01972 0 1184800 -393.01972 -393.01972 0.0026280987 0.096594367 0.078650867 -0.16736094 -393.01972 0 1184900 -393.01972 -393.01972 -0.0090836532 -0.010241459 -0.0052978339 -0.011711667 -393.01972 0 1184972 -393.01972 -393.01972 9.4372947e-05 1.9362472e-05 -0.0001498554 0.00041361177 -393.01972 0 Loop time of 0.437435 on 1 procs for 613 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 = -393.019566215 -393.019721106 -393.019721106 Force two-norm initial, final = 0.14524 6.96866e-07 Force max component initial, final = 0.128235 4.97587e-07 Final line search alpha, max atom move = 1 4.97587e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36499 | 0.36499 | 0.36499 | 0.0 | 83.44 Neigh | 0.010747 | 0.010747 | 0.010747 | 0.0 | 2.46 Comm | 0.014372 | 0.014372 | 0.014372 | 0.0 | 3.29 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.14 Other | | 0.0466 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184972 -392.99029 -392.99029 71.494674 -92.634512 43.762371 263.35616 -392.99029 0 1185000 -392.99102 -392.99102 -3.4237213 -5.5037768 -5.448806 0.68141879 -392.99102 0 1185100 -392.99108 -392.99108 0.77766338 0.71091867 0.88231343 0.73975803 -392.99108 0 1185200 -392.99108 -392.99108 -0.11876847 0.081924762 -0.27243034 -0.16579983 -392.99108 0 1185300 -392.99108 -392.99108 -0.076909692 -0.038344651 -0.12080579 -0.071578636 -392.99108 0 1185400 -392.99108 -392.99108 -0.0001841683 -0.001179346 0.0012953823 -0.00066854115 -392.99108 0 1185500 -392.99108 -392.99108 -6.5326238e-05 -2.2495613e-05 -0.00010116736 -7.2315743e-05 -392.99108 0 1185570 -392.99108 -392.99108 -1.4941763e-06 -8.9203573e-07 1.3948405e-06 -4.9853337e-06 -392.99108 0 Loop time of 0.379837 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.990289253 -392.991080113 -392.991080113 Force two-norm initial, final = 0.350616 6.3347e-09 Force max component initial, final = 0.316854 5.99726e-09 Final line search alpha, max atom move = 1 5.99726e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31479 | 0.31479 | 0.31479 | 0.0 | 82.88 Neigh | 0.014673 | 0.014673 | 0.014673 | 0.0 | 3.86 Comm | 0.012456 | 0.012456 | 0.012456 | 0.0 | 3.28 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.13 Other | | 0.03733 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185570 -392.9461 -392.9461 104.57389 -128.56907 53.432902 388.85785 -392.9461 0 1185600 -392.94763 -392.94763 -1.5209681 5.9370328 -10.95266 0.452723 -392.94763 0 1185700 -392.94777 -392.94777 0.71285398 1.2345684 0.57568318 0.32831033 -392.94777 0 1185800 -392.94778 -392.94778 -0.18389761 -0.06643557 0.048115354 -0.5333726 -392.94778 0 1185900 -392.94778 -392.94778 -0.0021781609 -0.01941381 0.0073816519 0.0054976757 -392.94778 0 1186000 -392.94778 -392.94778 -1.6818314e-08 5.4385967e-08 4.9027208e-09 -1.0974363e-07 -392.94778 0 1186034 -392.94778 -392.94778 -1.3419061e-07 -1.0693972e-07 -9.8591645e-08 -1.9704048e-07 -392.94778 0 Loop time of 0.310176 on 1 procs for 464 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 = -392.946096256 -392.947781044 -392.947781044 Force two-norm initial, final = 0.51273 3.35225e-10 Force max component initial, final = 0.467895 2.37047e-10 Final line search alpha, max atom move = 1 2.37047e-10 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24679 | 0.24679 | 0.24679 | 0.0 | 79.56 Neigh | 0.020928 | 0.020928 | 0.020928 | 0.0 | 6.75 Comm | 0.011448 | 0.011448 | 0.011448 | 0.0 | 3.69 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.12 Other | | 0.03054 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186034 -392.89368 -392.89368 142.23948 -120.26136 66.928145 480.05166 -392.89368 0 1186100 -392.89609 -392.89609 2.4801607 -10.418063 19.889612 -2.0310662 -392.89609 0 1186200 -392.89619 -392.89619 0.19563094 0.14418763 0.066616595 0.3760886 -392.89619 0 1186300 -392.89619 -392.89619 0.78361385 1.366337 1.5701767 -0.58567218 -392.89619 0 1186400 -392.89619 -392.89619 0.39215863 0.33653272 0.42259559 0.41734758 -392.89619 0 1186500 -392.89619 -392.89619 0.20173716 0.021440384 0.68814577 -0.10437469 -392.89619 0 1186600 -392.89619 -392.89619 0.0025805527 -0.015102746 0.017164849 0.0056795548 -392.89619 0 1186700 -392.89619 -392.89619 0.047789312 0.063143869 -0.059427764 0.13965183 -392.89619 0 1186800 -392.89619 -392.89619 -0.047373464 -0.050757866 -0.065022424 -0.026340103 -392.89619 0 1186814 -392.89619 -392.89619 0.0028971447 0.00091910339 0.0050317516 0.0027405793 -392.89619 0 Loop time of 0.640742 on 1 procs for 780 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 = -392.893676683 -392.896194269 -392.896194269 Force two-norm initial, final = 0.62056 8.21924e-06 Force max component initial, final = 0.57771 6.0562e-06 Final line search alpha, max atom move = 1 6.0562e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5269 | 0.5269 | 0.5269 | 0.0 | 82.23 Neigh | 0.035323 | 0.035323 | 0.035323 | 0.0 | 5.51 Comm | 0.018455 | 0.018455 | 0.018455 | 0.0 | 2.88 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.11 Other | | 0.05919 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186814 -392.83988 -392.83988 167.06773 -97.891664 75.394955 523.6999 -392.83988 0 1186900 -392.8428 -392.8428 -1.966583 -4.7314793 3.2035167 -4.3717863 -392.8428 0 1187000 -392.84283 -392.84283 1.3247146 3.2663536 0.21618168 0.49160858 -392.84283 0 1187100 -392.84283 -392.84283 0.52157428 0.69916414 0.067570595 0.79798811 -392.84283 0 1187200 -392.84283 -392.84283 -0.05583842 -0.08185556 -0.059327614 -0.026332086 -392.84283 0 1187263 -392.84283 -392.84283 0.0085875808 -0.0011885732 0.011700345 0.015250971 -392.84283 0 Loop time of 0.296716 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.839883013 -392.842830477 -392.842830477 Force two-norm initial, final = 0.668799 4.23319e-05 Force max component initial, final = 0.630372 1.83546e-05 Final line search alpha, max atom move = 1 1.83546e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23154 | 0.23154 | 0.23154 | 0.0 | 78.03 Neigh | 0.026698 | 0.026698 | 0.026698 | 0.0 | 9.00 Comm | 0.010392 | 0.010392 | 0.010392 | 0.0 | 3.50 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.12 Other | | 0.02766 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 113.379 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187263 -392.78957 -392.78957 162.36996 -101.59106 75.489565 513.21139 -392.78957 0 1187300 -392.79215 -392.79215 9.2437537 -11.30157 48.782873 -9.7500414 -392.79215 0 1187400 -392.79234 -392.79234 5.1965528 8.3074019 1.5290995 5.7531571 -392.79234 0 1187500 -392.79234 -392.79234 1.8530028 0.93047669 1.2486264 3.3799054 -392.79234 0 1187600 -392.79234 -392.79234 1.9729665 1.0601671 1.7005038 3.1582285 -392.79234 0 1187700 -392.79234 -392.79234 -0.26840312 -0.17392517 -0.27916143 -0.35212276 -392.79234 0 1187800 -392.79234 -392.79234 0.14620082 -0.16049167 0.15532303 0.44377109 -392.79234 0 1187900 -392.79234 -392.79234 -0.047451573 -0.08210668 0.068493493 -0.12874153 -392.79234 0 1188000 -392.79234 -392.79234 0.00049590855 -0.0061577607 -0.00040900754 0.0080544939 -392.79234 0 1188100 -392.79234 -392.79234 5.9981612e-05 2.6654392e-05 -1.0570796e-05 0.00016386124 -392.79234 0 1188200 -392.79234 -392.79234 6.6172135e-07 -4.4176736e-07 -1.2270202e-06 3.6539516e-06 -392.79234 0 1188300 -392.79234 -392.79234 1.7165632e-07 1.4765046e-06 1.3052291e-06 -2.2667648e-06 -392.79234 0 1188317 -392.79234 -392.79234 -2.1281183e-07 -3.0763015e-07 -1.2031775e-07 -2.1048758e-07 -392.79234 0 Loop time of 0.789624 on 1 procs for 1054 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.789567496 -392.792344211 -392.792344211 Force two-norm initial, final = 0.656408 4.99892e-10 Force max component initial, final = 0.617908 3.70559e-10 Final line search alpha, max atom move = 1 3.70559e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66995 | 0.66995 | 0.66995 | 0.0 | 84.84 Neigh | 0.02042 | 0.02042 | 0.02042 | 0.0 | 2.59 Comm | 0.025913 | 0.025913 | 0.025913 | 0.0 | 3.28 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.12 Other | | 0.07225 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188317 -392.74447 -392.74447 139.15441 -109.7516 69.104607 458.11023 -392.74447 0 1188400 -392.74662 -392.74662 -1.8468972 -4.9653483 0.10882154 -0.68416476 -392.74662 0 1188500 -392.74666 -392.74666 -0.09817431 -0.24072089 -0.30806442 0.25426237 -392.74666 0 1188600 -392.74666 -392.74666 0.60641932 0.53579652 0.39493523 0.88852622 -392.74666 0 1188700 -392.74666 -392.74666 -0.19041131 -0.21796074 -0.17339716 -0.17987603 -392.74666 0 1188800 -392.74666 -392.74666 0.0018610413 -0.00047474509 -0.0035385574 0.0095964266 -392.74666 0 1188900 -392.74666 -392.74666 -0.0020181554 -0.0016821247 -0.0025401242 -0.0018322173 -392.74666 0 1189000 -392.74666 -392.74666 9.6381259e-07 9.3216515e-05 4.399757e-05 -0.00013432265 -392.74666 0 1189100 -392.74666 -392.74666 1.9201231e-07 -1.1594971e-08 -2.0964947e-08 6.0859686e-07 -392.74666 0 1189168 -392.74666 -392.74666 2.2388353e-09 -2.8863328e-09 5.9743664e-09 3.6284723e-09 -392.74666 0 Loop time of 0.709774 on 1 procs for 851 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 = -392.74447057 -392.746662919 -392.746662919 Force two-norm initial, final = 0.590971 1.42195e-11 Force max component initial, final = 0.551708 7.19619e-12 Final line search alpha, max atom move = 1 7.19619e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55204 | 0.55204 | 0.55204 | 0.0 | 77.78 Neigh | 0.029421 | 0.029421 | 0.029421 | 0.0 | 4.15 Comm | 0.035544 | 0.035544 | 0.035544 | 0.0 | 5.01 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.12 Other | | 0.09178 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189168 -392.7058 -392.7058 124.10305 -74.053257 60.896062 385.46635 -392.7058 0 1189200 -392.7073 -392.7073 7.0818537 4.1576697 5.101678 11.986214 -392.7073 0 1189300 -392.70738 -392.70738 -0.60510975 -0.4544981 -0.93379023 -0.42704092 -392.70738 0 1189400 -392.70738 -392.70738 -0.1679719 -0.16246976 0.061390613 -0.40283655 -392.70738 0 1189500 -392.70738 -392.70738 -0.016466969 -0.096260474 -0.0057388376 0.052598406 -392.70738 0 1189600 -392.70738 -392.70738 0.00023816514 -8.2864362e-05 0.00018919927 0.0006081605 -392.70738 0 1189700 -392.70738 -392.70738 0.00031411953 0.00038583172 2.5979143e-05 0.00053054774 -392.70738 0 1189800 -392.70738 -392.70738 2.4850078e-07 1.0877118e-06 -2.0569779e-07 -1.3651165e-07 -392.70738 0 1189900 -392.70738 -392.70738 -4.2551467e-08 9.461315e-07 1.8097627e-08 -1.0918835e-06 -392.70738 0 1190000 -392.70738 -392.70738 4.3527443e-08 1.4906731e-08 8.1765113e-08 3.3910484e-08 -392.70738 0 1190004 -392.70738 -392.70738 2.4393783e-09 5.3350604e-09 -1.3447315e-08 1.543039e-08 -392.70738 0 Loop time of 0.592204 on 1 procs for 836 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.705795989 -392.707379354 -392.707379354 Force two-norm initial, final = 0.494028 2.73492e-11 Force max component initial, final = 0.464326 1.85857e-11 Final line search alpha, max atom move = 1 1.85857e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48848 | 0.48848 | 0.48848 | 0.0 | 82.49 Neigh | 0.015715 | 0.015715 | 0.015715 | 0.0 | 2.65 Comm | 0.032967 | 0.032967 | 0.032967 | 0.0 | 5.57 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.12 Other | | 0.05417 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190004 -392.67513 -392.67513 114.17989 -23.946036 55.070731 311.41496 -392.67513 0 1190100 -392.67619 -392.67619 2.0753699 3.676231 4.0576858 -1.507807 -392.67619 0 1190200 -392.67619 -392.67619 -0.11799019 -0.12074268 -0.22006161 -0.013166268 -392.67619 0 1190300 -392.67619 -392.67619 -0.026144151 -0.10819407 -0.022318613 0.052080227 -392.67619 0 1190343 -392.67619 -392.67619 0.00026684056 0.0011896144 0.0017985453 -0.0021876381 -392.67619 0 Loop time of 0.232722 on 1 procs for 339 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.675125521 -392.676189137 -392.676189137 Force two-norm initial, final = 0.395225 3.8431e-06 Force max component initial, final = 0.3752 2.63563e-06 Final line search alpha, max atom move = 1 2.63563e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18587 | 0.18587 | 0.18587 | 0.0 | 79.87 Neigh | 0.014921 | 0.014921 | 0.014921 | 0.0 | 6.41 Comm | 0.0085516 | 0.0085516 | 0.0085516 | 0.0 | 3.67 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.13 Other | | 0.02302 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13143 ave 13143 max 13143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13143 Ave neighs/atom = 113.302 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190343 -392.65355 -392.65355 94.007443 5.7392555 47.565621 228.71745 -392.65355 0 1190400 -392.65412 -392.65412 -1.0583373 -0.1144795 -1.838278 -1.2222545 -392.65412 0 1190500 -392.65414 -392.65414 1.6234356 -0.18684941 1.0972897 3.9598666 -392.65414 0 1190600 -392.65414 -392.65414 0.35829714 0.761107 0.61255593 -0.29877152 -392.65414 0 1190700 -392.65414 -392.65414 0.12221313 0.1388169 0.11932688 0.10849562 -392.65414 0 1190800 -392.65414 -392.65414 0.027535845 -0.034114922 -0.05951096 0.17623342 -392.65414 0 1190851 -392.65414 -392.65414 -0.029663737 -0.019409968 -0.048243108 -0.021338136 -392.65414 0 Loop time of 0.339183 on 1 procs for 508 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.653545287 -392.654137117 -392.654137117 Force two-norm initial, final = 0.291362 6.94049e-05 Force max component initial, final = 0.275614 5.81432e-05 Final line search alpha, max atom move = 1 5.81432e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27531 | 0.27531 | 0.27531 | 0.0 | 81.17 Neigh | 0.017426 | 0.017426 | 0.017426 | 0.0 | 5.14 Comm | 0.011544 | 0.011544 | 0.011544 | 0.0 | 3.40 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.14 Other | | 0.03436 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13135 ave 13135 max 13135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13135 Ave neighs/atom = 113.233 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190851 -392.64102 -392.64102 59.206471 7.81667 34.828436 134.97431 -392.64102 0 1190900 -392.64123 -392.64123 -1.1914255 -1.8633997 1.3299348 -3.0408117 -392.64123 0 1191000 -392.64124 -392.64124 -0.37124385 -0.086645786 -0.30274751 -0.72433826 -392.64124 0 1191100 -392.64124 -392.64124 -0.017300431 -0.1849821 0.083777684 0.04930312 -392.64124 0 1191200 -392.64124 -392.64124 0.018273033 -0.035703936 -0.082693796 0.17321683 -392.64124 0 1191300 -392.64124 -392.64124 0.0097143625 0.015352501 0.024226241 -0.010435655 -392.64124 0 1191400 -392.64124 -392.64124 0.012405363 -0.0054477203 0.0042491475 0.038414661 -392.64124 0 1191500 -392.64124 -392.64124 0.013693672 0.069293132 -0.031045212 0.0028330971 -392.64124 0 1191600 -392.64124 -392.64124 -0.001137992 -0.0038806785 0.0027825711 -0.0023158687 -392.64124 0 1191693 -392.64124 -392.64124 1.7323403e-06 6.8539957e-05 -2.5888172e-06 -6.0754119e-05 -392.64124 0 Loop time of 0.790962 on 1 procs for 842 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 = -392.64102211 -392.641240637 -392.641240637 Force two-norm initial, final = 0.17418 1.10965e-07 Force max component initial, final = 0.162675 8.26145e-08 Final line search alpha, max atom move = 1 8.26145e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65719 | 0.65719 | 0.65719 | 0.0 | 83.09 Neigh | 0.0086806 | 0.0086806 | 0.0086806 | 0.0 | 1.10 Comm | 0.016955 | 0.016955 | 0.016955 | 0.0 | 2.14 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.09 Other | | 0.1073 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191693 -392.63699 -392.63699 14.511373 -0.73691344 10.203693 34.06734 -392.63699 0 1191700 -392.637 -392.637 3.6194794 4.166003 3.5421324 3.1503027 -392.637 0 1191800 -392.63701 -392.63701 -0.43133457 -0.089718593 -0.99602218 -0.20826294 -392.63701 0 1191900 -392.63701 -392.63701 -0.25708241 -0.6392534 -0.25966478 0.12767094 -392.63701 0 1192000 -392.63701 -392.63701 -0.072281649 -0.21357797 -0.031003775 0.027736798 -392.63701 0 1192100 -392.63701 -392.63701 0.0025561586 0.003841884 -0.00688016 0.010706752 -392.63701 0 1192200 -392.63701 -392.63701 0.00032027612 0.0001524634 0.00011686126 0.0006915037 -392.63701 0 1192300 -392.63701 -392.63701 2.2471679e-08 -7.8477236e-08 1.2638184e-07 1.951043e-08 -392.63701 0 1192396 -392.63701 -392.63701 1.8406954e-09 2.2101164e-09 7.7542129e-10 2.5365484e-09 -392.63701 0 Loop time of 0.439309 on 1 procs for 703 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 = -392.636985772 -392.637009871 -392.637009871 Force two-norm initial, final = 0.0453788 5.08736e-12 Force max component initial, final = 0.0410628 3.05741e-12 Final line search alpha, max atom move = 1 3.05741e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37661 | 0.37661 | 0.37661 | 0.0 | 85.73 Neigh | 0.0043542 | 0.0043542 | 0.0043542 | 0.0 | 0.99 Comm | 0.01358 | 0.01358 | 0.01358 | 0.0 | 3.09 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.14 Other | | 0.04404 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192396 -392.64126 -392.64126 -30.668294 -1.4701605 -25.702431 -64.832292 -392.64126 0 1192400 -392.64128 -392.64128 -58.984202 -120.04313 -16.116135 -40.793341 -392.64128 0 1192500 -392.64132 -392.64132 -1.1829373 0.8296201 -2.6643349 -1.7140971 -392.64132 0 1192600 -392.64132 -392.64132 -0.22103081 -1.2497996 1.1033143 -0.5166071 -392.64132 0 1192700 -392.64132 -392.64132 1.0678017 1.1995907 0.59800357 1.4058107 -392.64132 0 1192800 -392.64132 -392.64132 0.10636638 -0.42199976 0.39013314 0.35096577 -392.64132 0 1192900 -392.64132 -392.64132 0.0012847118 0.0032926521 0.0025370299 -0.0019755467 -392.64132 0 1192914 -392.64132 -392.64132 0.054956656 0.079160514 0.035879365 0.04983009 -392.64132 0 Loop time of 0.321877 on 1 procs for 518 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 = -392.641262227 -392.64132124 -392.64132124 Force two-norm initial, final = 0.0870736 0.000121879 Force max component initial, final = 0.078147 9.54119e-05 Final line search alpha, max atom move = 1 9.54119e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27344 | 0.27344 | 0.27344 | 0.0 | 84.95 Neigh | 0.0041173 | 0.0041173 | 0.0041173 | 0.0 | 1.28 Comm | 0.010312 | 0.010312 | 0.010312 | 0.0 | 3.20 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.13 Other | | 0.03348 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192914 -392.65434 -392.65434 -68.218221 -9.4644473 -43.037459 -152.15276 -392.65434 0 1193000 -392.65464 -392.65464 7.1825087 9.5521191 10.759118 1.236289 -392.65464 0 1193100 -392.65465 -392.65465 0.44317818 -0.017197789 0.30763209 1.0391002 -392.65465 0 1193200 -392.65465 -392.65465 0.50477504 0.8395442 0.026082596 0.64869833 -392.65465 0 1193300 -392.65465 -392.65465 0.018754563 -0.060617619 0.19943439 -0.082553083 -392.65465 0 1193400 -392.65465 -392.65465 0.023501529 0.07415388 -0.093408377 0.089759084 -392.65465 0 1193500 -392.65465 -392.65465 0.0051586039 0.01939708 -0.0021763597 -0.0017449085 -392.65465 0 1193518 -392.65465 -392.65465 0.0011274333 0.00037376746 0.00062791076 0.0023806216 -392.65465 0 Loop time of 0.579108 on 1 procs for 604 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 = -392.654341529 -392.654645908 -392.654645908 Force two-norm initial, final = 0.197739 8.63168e-06 Force max component initial, final = 0.183391 2.86936e-06 Final line search alpha, max atom move = 1 2.86936e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4685 | 0.4685 | 0.4685 | 0.0 | 80.90 Neigh | 0.041685 | 0.041685 | 0.041685 | 0.0 | 7.20 Comm | 0.01302 | 0.01302 | 0.01302 | 0.0 | 2.25 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.10 Other | | 0.05525 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193518 -392.67685 -392.67685 -92.36549 -0.018197958 -50.753038 -226.32523 -392.67685 0 1193600 -392.67752 -392.67752 -4.1195854 -2.5655251 -4.3752179 -5.4180133 -392.67752 0 1193700 -392.67753 -392.67753 -2.2290679 -2.1221062 -2.0230495 -2.542048 -392.67753 0 1193800 -392.67753 -392.67753 -2.0610338 -2.3693203 -1.2685601 -2.5452211 -392.67753 0 1193900 -392.67754 -392.67754 8.0437711 10.103594 9.3668834 4.6608361 -392.67754 0 1194000 -392.67754 -392.67754 0.41392663 0.32360244 0.38596791 0.53220954 -392.67754 0 1194100 -392.67754 -392.67754 0.00037546647 -0.22323945 -0.027548141 0.25191399 -392.67754 0 1194200 -392.67754 -392.67754 -0.00031780807 0.043374187 -0.036992481 -0.0073351307 -392.67754 0 1194300 -392.67754 -392.67754 0.00017109176 -0.00059021691 0.0067385891 -0.0056350969 -392.67754 0 1194400 -392.67754 -392.67754 -1.841918e-05 3.4007733e-05 -3.2854259e-05 -5.6411015e-05 -392.67754 0 1194500 -392.67754 -392.67754 -2.0802176e-08 -7.3262604e-06 -2.4583156e-05 3.184701e-05 -392.67754 0 1194600 -392.67754 -392.67754 3.6987513e-08 -1.3915307e-06 3.6817489e-06 -2.1792557e-06 -392.67754 0 1194686 -392.67754 -392.67754 -6.7727054e-09 -2.2669671e-08 5.1170981e-09 -2.7655431e-09 -392.67754 0 Loop time of 0.741717 on 1 procs for 1168 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 = -392.676848748 -392.677536717 -392.677536717 Force two-norm initial, final = 0.290032 3.16807e-11 Force max component initial, final = 0.272759 2.73154e-11 Final line search alpha, max atom move = 1 2.73154e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62261 | 0.62261 | 0.62261 | 0.0 | 83.94 Neigh | 0.015876 | 0.015876 | 0.015876 | 0.0 | 2.14 Comm | 0.024089 | 0.024089 | 0.024089 | 0.0 | 3.25 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.14 Other | | 0.07792 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194686 -392.70865 -392.70865 -101.48189 36.431816 -54.425318 -286.45217 -392.70865 0 1194700 -392.70959 -392.70959 -7.7610471 -0.36998312 -12.944841 -9.9683168 -392.70959 0 1194800 -392.70977 -392.70977 -4.8279792 -7.0975873 -2.5498346 -4.8365156 -392.70977 0 1194900 -392.70977 -392.70977 0.29937135 0.65720143 -0.29591516 0.53682777 -392.70977 0 1195000 -392.70977 -392.70977 0.42663993 0.12493843 0.52377742 0.63120394 -392.70977 0 1195100 -392.70977 -392.70977 -0.67251426 -0.85636516 -0.63748993 -0.5236877 -392.70977 0 1195200 -392.70977 -392.70977 -0.0075973987 -0.0086939654 -0.0064138335 -0.0076843972 -392.70977 0 1195300 -392.70977 -392.70977 -4.4107222e-05 0.00017232747 0.0001020924 -0.00040674154 -392.70977 0 1195400 -392.70977 -392.70977 8.7762553e-08 3.7290295e-07 1.2840759e-06 -1.3936912e-06 -392.70977 0 1195441 -392.70977 -392.70977 -1.0375564e-05 -1.0577882e-05 -1.0657749e-05 -9.8910606e-06 -392.70977 0 Loop time of 0.504703 on 1 procs for 755 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 = -392.708648988 -392.70977078 -392.70977078 Force two-norm initial, final = 0.367548 2.17518e-08 Force max component initial, final = 0.345163 1.284e-08 Final line search alpha, max atom move = 1 1.284e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42269 | 0.42269 | 0.42269 | 0.0 | 83.75 Neigh | 0.015939 | 0.015939 | 0.015939 | 0.0 | 3.16 Comm | 0.015885 | 0.015885 | 0.015885 | 0.0 | 3.15 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.13 Other | | 0.04941 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195441 -392.74843 -392.74843 -101.37249 86.20005 -58.072388 -332.24515 -392.74843 0 1195500 -392.7499 -392.7499 -31.606105 -47.867691 -41.149972 -5.8006513 -392.7499 0 1195600 -392.74997 -392.74997 0.64063869 1.3905788 2.9448495 -2.4135122 -392.74997 0 1195700 -392.74997 -392.74997 0.18997812 0.26867396 -0.35818668 0.65944707 -392.74997 0 1195800 -392.74997 -392.74997 -0.031382914 0.053598779 -0.13778063 -0.0099668898 -392.74997 0 1195900 -392.74997 -392.74997 9.8968177e-05 0.0011910602 -0.0012134769 0.00031932122 -392.74997 0 1196000 -392.74997 -392.74997 3.8822927e-06 7.7039499e-06 2.6989632e-06 1.243965e-06 -392.74997 0 1196100 -392.74997 -392.74997 -7.3238288e-08 -7.9512166e-08 -6.8032665e-08 -7.2170033e-08 -392.74997 0 1196114 -392.74997 -392.74997 5.0094269e-08 9.0933117e-08 9.2352255e-08 -3.3002565e-08 -392.74997 0 Loop time of 0.433143 on 1 procs for 673 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.748431843 -392.749971028 -392.749971028 Force two-norm initial, final = 0.434943 1.61278e-10 Force max component initial, final = 0.400265 1.11243e-10 Final line search alpha, max atom move = 1 1.11243e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34377 | 0.34377 | 0.34377 | 0.0 | 79.37 Neigh | 0.029724 | 0.029724 | 0.029724 | 0.0 | 6.86 Comm | 0.01584 | 0.01584 | 0.01584 | 0.0 | 3.66 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.13 Other | | 0.0431 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196114 -392.7942 -392.7942 -106.35915 114.79267 -64.100218 -369.7699 -392.7942 0 1196200 -392.79612 -392.79612 4.5879953 6.5350721 3.6893409 3.5395728 -392.79612 0 1196300 -392.79615 -392.79615 -1.4659203 -1.0101868 -4.0138178 0.62624356 -392.79615 0 1196400 -392.79615 -392.79615 -0.36041367 -0.44849656 -0.48505414 -0.14769032 -392.79615 0 1196500 -392.79615 -392.79615 -0.16688353 -0.15185433 -0.19006751 -0.15872876 -392.79615 0 1196600 -392.79615 -392.79615 -8.4803535e-05 0.00019365671 0.00013526539 -0.00058333271 -392.79615 0 1196682 -392.79615 -392.79615 -3.9146185e-06 5.8342881e-06 2.4340744e-06 -2.0012218e-05 -392.79615 0 Loop time of 0.379772 on 1 procs for 568 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.794199058 -392.796146584 -392.796146584 Force two-norm initial, final = 0.490031 2.66187e-08 Force max component initial, final = 0.445383 2.41076e-08 Final line search alpha, max atom move = 1 2.41076e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3018 | 0.3018 | 0.3018 | 0.0 | 79.47 Neigh | 0.02615 | 0.02615 | 0.02615 | 0.0 | 6.89 Comm | 0.013215 | 0.013215 | 0.013215 | 0.0 | 3.48 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.13 Other | | 0.03803 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196682 -392.84428 -392.84428 -129.93572 93.185797 -68.634684 -414.35828 -392.84428 0 1196700 -392.84632 -392.84632 -2.2453672 49.581315 -9.8058178 -46.511599 -392.84632 0 1196800 -392.8467 -392.8467 -1.023785 -0.28937889 -0.66666944 -2.1153068 -392.8467 0 1196900 -392.8467 -392.8467 1.0778538 1.8806396 0.98380544 0.36911646 -392.8467 0 1197000 -392.8467 -392.8467 0.45159727 0.51748471 -0.31720257 1.1545097 -392.8467 0 1197100 -392.8467 -392.8467 0.024410716 0.045453595 0.019907318 0.0078712351 -392.8467 0 1197200 -392.8467 -392.8467 -0.010886418 -0.009078153 -0.01614488 -0.00743622 -392.8467 0 1197300 -392.8467 -392.8467 -1.718977e-06 1.6268156e-05 3.1955975e-06 -2.4620684e-05 -392.8467 0 1197400 -392.8467 -392.8467 -1.7532256e-08 -2.095171e-07 -1.915283e-07 3.4844864e-07 -392.8467 0 1197495 -392.8467 -392.8467 9.2498447e-10 -2.290461e-09 -6.6136036e-09 1.1679018e-08 -392.8467 0 Loop time of 0.511634 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.844278914 -392.846704718 -392.846704718 Force two-norm initial, final = 0.53738 1.79199e-11 Force max component initial, final = 0.498984 1.40662e-11 Final line search alpha, max atom move = 1 1.40662e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42146 | 0.42146 | 0.42146 | 0.0 | 82.38 Neigh | 0.019504 | 0.019504 | 0.019504 | 0.0 | 3.81 Comm | 0.017253 | 0.017253 | 0.017253 | 0.0 | 3.37 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.13 Other | | 0.05261 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197495 -392.89704 -392.89704 -137.00351 91.505737 -67.503027 -435.01323 -392.89704 0 1197500 -392.89854 -392.89854 -110.76617 -239.62942 294.52993 -387.19903 -392.89854 0 1197600 -392.89959 -392.89959 13.229418 28.522605 1.2687838 9.896864 -392.89959 0 1197700 -392.89962 -392.89962 -0.019421367 0.11148396 -0.11739591 -0.052352145 -392.89962 0 1197800 -392.89962 -392.89962 -0.0082318929 -0.040692169 0.076888277 -0.060891786 -392.89962 0 1197900 -392.89962 -392.89962 -0.00010733385 -0.00057840976 0.0037543202 -0.003497912 -392.89962 0 1198000 -392.89962 -392.89962 -5.0339955e-06 5.2726082e-06 -5.8337089e-06 -1.4540886e-05 -392.89962 0 1198100 -392.89962 -392.89962 -1.3422855e-07 -5.00158e-07 -6.1578793e-08 1.5905114e-07 -392.89962 0 1198128 -392.89962 -392.89962 -5.3282981e-07 -2.5706396e-07 -8.9856892e-07 -4.4285656e-07 -392.89962 0 Loop time of 0.430592 on 1 procs for 633 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 = -392.897038529 -392.899617575 -392.899617575 Force two-norm initial, final = 0.560635 1.24638e-09 Force max component initial, final = 0.523727 1.08161e-09 Final line search alpha, max atom move = 1 1.08161e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33341 | 0.33341 | 0.33341 | 0.0 | 77.43 Neigh | 0.038871 | 0.038871 | 0.038871 | 0.0 | 9.03 Comm | 0.015577 | 0.015577 | 0.015577 | 0.0 | 3.62 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.15 Other | | 0.04194 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13183 Ave neighs/atom = 113.647 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198128 -392.9479 -392.9479 -117.32603 112.08469 -59.325202 -404.73758 -392.9479 0 1198200 -392.95004 -392.95004 -12.85498 -4.281186 25.076739 -59.360492 -392.95004 0 1198300 -392.95007 -392.95007 0.039191677 0.79058425 0.96423969 -1.6372489 -392.95007 0 1198400 -392.95007 -392.95007 0.092546349 -0.9388678 0.93815115 0.2783557 -392.95007 0 1198500 -392.95007 -392.95007 0.0080909209 0.028015978 0.019956694 -0.023699909 -392.95007 0 1198600 -392.95007 -392.95007 -0.0067369567 -0.012655572 -0.020275177 0.012719879 -392.95007 0 1198642 -392.95007 -392.95007 -0.00017658615 0.0011947625 0.0001528768 -0.0018773978 -392.95007 0 Loop time of 0.346162 on 1 procs for 514 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 = -392.947903009 -392.9500717 -392.9500717 Force two-norm initial, final = 0.527701 2.79305e-06 Force max component initial, final = 0.487154 2.26011e-06 Final line search alpha, max atom move = 1 2.26011e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27518 | 0.27518 | 0.27518 | 0.0 | 79.49 Neigh | 0.023273 | 0.023273 | 0.023273 | 0.0 | 6.72 Comm | 0.012172 | 0.012172 | 0.012172 | 0.0 | 3.52 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.12 Other | | 0.03504 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198642 -392.99018 -392.99018 -84.261382 118.4302 -47.469006 -323.74534 -392.99018 0 1198700 -392.9915 -392.9915 -9.171823 -15.870324 -6.6576571 -4.9874873 -392.9915 0 1198800 -392.99154 -392.99154 0.44764874 0.34555646 0.23320376 0.76418599 -392.99154 0 1198900 -392.99154 -392.99154 -0.08670987 -0.090682753 -0.032155862 -0.13729099 -392.99154 0 1199000 -392.99154 -392.99154 -0.00038962563 -0.013771787 0.010690522 0.0019123873 -392.99154 0 1199100 -392.99154 -392.99154 -3.3729722e-07 4.6623291e-07 -5.1710971e-07 -9.6101486e-07 -392.99154 0 1199200 -392.99154 -392.99154 -8.4036414e-08 -9.7330632e-08 -1.1395861e-07 -4.0820004e-08 -392.99154 0 1199235 -392.99154 -392.99154 -2.3977142e-08 -4.7279494e-08 -8.0316217e-09 -1.6620309e-08 -392.99154 0 Loop time of 0.407963 on 1 procs for 593 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 = -392.990181951 -392.99154458 -392.99154458 Force two-norm initial, final = 0.432059 7.72521e-11 Force max component initial, final = 0.389589 5.68729e-11 Final line search alpha, max atom move = 1 5.68729e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32526 | 0.32526 | 0.32526 | 0.0 | 79.73 Neigh | 0.025487 | 0.025487 | 0.025487 | 0.0 | 6.25 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 3.51 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.14 Other | | 0.04221 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 77 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199235 -393.01739 -393.01739 -56.438617 76.823524 -40.090114 -206.04926 -393.01739 0 1199300 -393.01792 -393.01792 1.7100544 0.5781824 4.6917312 -0.13975042 -393.01792 0 1199400 -393.01794 -393.01794 0.24423635 -1.4800159 0.64270246 1.5700225 -393.01794 0 1199500 -393.01794 -393.01794 1.0204819 1.7814566 1.4368738 -0.15688488 -393.01794 0 1199600 -393.01794 -393.01794 0.040414078 0.043168429 0.055579096 0.02249471 -393.01794 0 1199700 -393.01794 -393.01794 0.001150445 0.0039621631 -0.0057539107 0.0052430827 -393.01794 0 1199800 -393.01794 -393.01794 0.00046138468 -0.00030006511 0.001919698 -0.00023547882 -393.01794 0 1199900 -393.01794 -393.01794 0.00024458377 0.00017345677 0.00035570438 0.00020459016 -393.01794 0 1200000 -393.01794 -393.01794 -4.2618579e-09 -3.0184706e-08 3.7513977e-08 -2.0114845e-08 -393.01794 0 1200035 -393.01794 -393.01794 9.2770801e-08 1.2793699e-07 1.1108506e-07 3.9290353e-08 -393.01794 0 Loop time of 0.495202 on 1 procs for 800 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 = -393.017387861 -393.017938129 -393.017938129 Force two-norm initial, final = 0.277499 2.10151e-10 Force max component initial, final = 0.247921 1.53896e-10 Final line search alpha, max atom move = 1 1.53896e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40895 | 0.40895 | 0.40895 | 0.0 | 82.58 Neigh | 0.017791 | 0.017791 | 0.017791 | 0.0 | 3.59 Comm | 0.016771 | 0.016771 | 0.016771 | 0.0 | 3.39 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.14 Other | | 0.05085 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200035 -393.02522 -393.02522 -15.464761 28.169845 -23.793217 -50.77091 -393.02522 0 1200100 -393.02528 -393.02528 0.30573563 4.6055087 -0.30154961 -3.3867522 -393.02528 0 1200200 -393.02528 -393.02528 -1.5605447 -2.3291693 -2.0002153 -0.35224947 -393.02528 0 1200300 -393.02528 -393.02528 -1.1826141 -0.19376207 -1.9590195 -1.3950608 -393.02528 0 1200400 -393.02528 -393.02528 0.013954599 0.01240381 0.0063410394 0.023118946 -393.02528 0 1200500 -393.02528 -393.02528 -0.20471486 -0.25329911 -0.18277576 -0.17806972 -393.02528 0 1200600 -393.02528 -393.02528 -0.21039227 -0.16528311 -0.16220187 -0.30369182 -393.02528 0 1200700 -393.02528 -393.02528 0.025761914 -0.0024972031 0.043507969 0.036274975 -393.02528 0 1200800 -393.02528 -393.02528 -0.032933115 -0.058222673 -0.11386222 0.073285544 -393.02528 0 1200900 -393.02528 -393.02528 -3.47932e-05 -8.9448157e-05 -0.00015673561 0.00014180417 -393.02528 0 1201000 -393.02528 -393.02528 -2.0251631e-07 -1.2589322e-07 -2.3220499e-07 -2.4945074e-07 -393.02528 0 1201100 -393.02528 -393.02528 -1.4160184e-08 -3.5666808e-07 1.3922981e-07 1.7495772e-07 -393.02528 0 1201185 -393.02528 -393.02528 2.6091367e-09 2.9478751e-09 2.4435043e-09 2.4360309e-09 -393.02528 0 Loop time of 0.720206 on 1 procs for 1150 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.025224387 -393.025284326 -393.025284326 Force two-norm initial, final = 0.0788361 5.78752e-12 Force max component initial, final = 0.0610829 3.54633e-12 Final line search alpha, max atom move = 1 3.54633e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61032 | 0.61032 | 0.61032 | 0.0 | 84.74 Neigh | 0.0074372 | 0.0074372 | 0.0074372 | 0.0 | 1.03 Comm | 0.023633 | 0.023633 | 0.023633 | 0.0 | 3.28 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.14 Other | | 0.07761 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201185 -393.01186 -393.01186 40.614068 -7.5301298 2.2395535 127.13278 -393.01186 0 1201200 -393.01205 -393.01205 -3.7650442 5.7582392 -18.95461 1.9012381 -393.01205 0 1201300 -393.01209 -393.01209 0.061182642 -0.37911528 0.35086327 0.21179993 -393.01209 0 1201400 -393.01209 -393.01209 0.03279318 -0.0093727469 0.34197296 -0.23422067 -393.01209 0 1201500 -393.01209 -393.01209 0.27795204 0.15844807 0.34945445 0.3259536 -393.01209 0 1201600 -393.01209 -393.01209 -0.00039839866 0.0030256091 -0.011475289 0.0072544837 -393.01209 0 1201700 -393.01209 -393.01209 -9.6272009e-06 -2.0719909e-05 -3.3334803e-05 2.517311e-05 -393.01209 0 1201800 -393.01209 -393.01209 -8.5878396e-07 5.0649578e-07 -9.6648408e-07 -2.1163636e-06 -393.01209 0 1201900 -393.01209 -393.01209 -2.3176868e-09 -2.2979864e-08 5.1667837e-08 -3.5641033e-08 -393.01209 0 1201932 -393.01209 -393.01209 9.93274e-09 2.3205154e-09 4.2846356e-09 2.3193069e-08 -393.01209 0 Loop time of 0.46967 on 1 procs for 747 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 = -393.011857553 -393.012086155 -393.012086155 Force two-norm initial, final = 0.160228 4.06594e-11 Force max component initial, final = 0.152951 2.79017e-11 Final line search alpha, max atom move = 1 2.79017e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39701 | 0.39701 | 0.39701 | 0.0 | 84.53 Neigh | 0.0073195 | 0.0073195 | 0.0073195 | 0.0 | 1.56 Comm | 0.015219 | 0.015219 | 0.015219 | 0.0 | 3.24 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.14 Other | | 0.04935 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201932 -392.9789 -392.9789 84.025749 -59.900693 21.500775 290.47717 -392.9789 0 1202000 -392.97989 -392.97989 13.746012 9.3740682 21.557561 10.306406 -392.97989 0 1202100 -392.97991 -392.97991 1.0144975 -0.085005552 0.13288414 2.995614 -392.97991 0 1202200 -392.97991 -392.97991 0.11003377 0.13064624 0.25010868 -0.050653611 -392.97991 0 1202300 -392.97991 -392.97991 0.0016186714 -0.015850457 -0.0053591229 0.026065594 -392.97991 0 1202400 -392.97991 -392.97991 0.008795704 -0.0012323219 0.012129562 0.015489872 -392.97991 0 1202500 -392.97991 -392.97991 0.0010098888 -0.00059602593 -1.8954003e-05 0.0036446462 -392.97991 0 1202600 -392.97991 -392.97991 0.0001635806 -7.4820889e-06 1.2953589e-05 0.0004852703 -392.97991 0 1202699 -392.97991 -392.97991 -7.8395256e-08 -4.0975437e-06 -3.4039314e-06 7.2662893e-06 -392.97991 0 Loop time of 0.504146 on 1 procs for 767 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 = -392.978901049 -392.979906089 -392.979906089 Force two-norm initial, final = 0.370961 1.08587e-08 Force max component initial, final = 0.349487 8.74126e-09 Final line search alpha, max atom move = 1 8.74126e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42012 | 0.42012 | 0.42012 | 0.0 | 83.33 Neigh | 0.013587 | 0.013587 | 0.013587 | 0.0 | 2.70 Comm | 0.017027 | 0.017027 | 0.017027 | 0.0 | 3.38 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.13 Other | | 0.05262 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202699 -392.93067 -392.93067 122.80999 -95.699933 38.615759 425.51415 -392.93067 0 1202700 -392.93078 -392.93078 -140.92125 -198.88437 -143.49411 -80.385277 -392.93078 0 1202800 -392.93273 -392.93273 -2.2230972 -3.300353 -15.35603 11.987091 -392.93273 0 1202900 -392.93273 -392.93273 -0.62944652 -0.6854097 -0.50064516 -0.70228469 -392.93273 0 1203000 -392.93273 -392.93273 -0.23295813 -0.36981159 -0.029362627 -0.29970016 -392.93273 0 1203100 -392.93273 -392.93273 -0.37609681 -0.29844047 -0.35673926 -0.47311069 -392.93273 0 1203200 -392.93273 -392.93273 -0.047378161 -0.049442093 -0.055688019 -0.037004372 -392.93273 0 1203229 -392.93273 -392.93273 -0.034945531 -0.025070764 -0.028639681 -0.051126148 -392.93273 0 Loop time of 0.34857 on 1 procs for 530 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 = -392.930669532 -392.932732421 -392.932732421 Force two-norm initial, final = 0.545311 9.01449e-05 Force max component initial, final = 0.512017 6.15084e-05 Final line search alpha, max atom move = 1 6.15084e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27928 | 0.27928 | 0.27928 | 0.0 | 80.12 Neigh | 0.021798 | 0.021798 | 0.021798 | 0.0 | 6.25 Comm | 0.012033 | 0.012033 | 0.012033 | 0.0 | 3.45 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.13 Other | | 0.03492 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203229 -392.87393 -392.87393 160.02264 -95.772317 53.634097 522.20615 -392.87393 0 1203300 -392.87691 -392.87691 15.697566 22.407816 7.5741185 17.110764 -392.87691 0 1203400 -392.87694 -392.87694 0.54837397 0.43060388 0.46715685 0.7473612 -392.87694 0 1203500 -392.87694 -392.87694 0.12180932 0.056232177 0.16809411 0.14110168 -392.87694 0 1203600 -392.87694 -392.87694 -0.003533838 0.0004981067 0.038832013 -0.049931633 -392.87694 0 1203700 -392.87694 -392.87694 -2.0722774e-05 3.4195557e-05 -0.00017930899 8.2945114e-05 -392.87694 0 1203800 -392.87694 -392.87694 -1.9675139e-05 -1.1715208e-05 -2.6454615e-05 -2.0855593e-05 -392.87694 0 1203900 -392.87694 -392.87694 -1.2802237e-07 -8.860998e-08 -1.2008461e-07 -1.7537253e-07 -392.87694 0 1203949 -392.87694 -392.87694 1.567961e-08 1.0511589e-07 5.6300426e-09 -6.3707102e-08 -392.87694 0 Loop time of 0.449627 on 1 procs for 720 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 = -392.873927631 -392.876944052 -392.876944052 Force two-norm initial, final = 0.664331 1.50431e-10 Force max component initial, final = 0.628477 1.26569e-10 Final line search alpha, max atom move = 1 1.26569e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37006 | 0.37006 | 0.37006 | 0.0 | 82.30 Neigh | 0.018525 | 0.018525 | 0.018525 | 0.0 | 4.12 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 3.35 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.14 Other | | 0.04527 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203949 -392.81572 -392.81572 182.61934 -82.711201 62.198302 568.37091 -392.81572 0 1204000 -392.81906 -392.81906 14.185713 79.121326 -29.386237 -7.1779489 -392.81906 0 1204100 -392.81921 -392.81921 3.0528015 2.7509683 2.7227071 3.684729 -392.81921 0 1204200 -392.81921 -392.81921 1.1317035 2.0213167 0.50296423 0.8708297 -392.81921 0 1204300 -392.81921 -392.81921 0.79869094 0.75932501 0.87711268 0.75963513 -392.81921 0 1204400 -392.81921 -392.81921 0.5678166 0.7404612 1.2175492 -0.25456066 -392.81921 0 1204500 -392.81921 -392.81921 0.024298396 0.045184528 0.022732467 0.0049781932 -392.81921 0 1204532 -392.81921 -392.81921 0.01378905 0.0041189874 0.037867005 -0.00061884267 -392.81921 0 Loop time of 0.361274 on 1 procs for 583 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.815717377 -392.819210305 -392.819210305 Force two-norm initial, final = 0.718904 5.89362e-05 Force max component initial, final = 0.684204 4.55949e-05 Final line search alpha, max atom move = 1 4.55949e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29958 | 0.29958 | 0.29958 | 0.0 | 82.92 Neigh | 0.012876 | 0.012876 | 0.012876 | 0.0 | 3.56 Comm | 0.012044 | 0.012044 | 0.012044 | 0.0 | 3.33 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.14 Other | | 0.03618 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204532 -392.85216 -392.85216 -105.30701 -39.972219 21.291049 -297.23987 -392.85216 0 1204600 -392.85323 -392.85323 10.173528 15.467593 48.109371 -33.05638 -392.85323 0 1204700 -392.85324 -392.85324 0.5187504 0.69323008 1.1276999 -0.2646788 -392.85324 0 1204800 -392.85324 -392.85324 -0.1200577 -0.22827121 -0.46356911 0.33166721 -392.85324 0 1204900 -392.85324 -392.85324 -0.16036437 -0.25697984 -0.035050799 -0.18906247 -392.85324 0 1205000 -392.85324 -392.85324 -0.012511486 -0.0082405935 -0.022980045 -0.0063138204 -392.85324 0 1205012 -392.85324 -392.85324 -0.0030951887 -0.013850403 0.011361325 -0.0067964886 -392.85324 0 Loop time of 0.304654 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.852163848 -392.853241287 -392.853241287 Force two-norm initial, final = 0.374813 2.53071e-05 Force max component initial, final = 0.35792 1.66751e-05 Final line search alpha, max atom move = 1 1.66751e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24851 | 0.24851 | 0.24851 | 0.0 | 81.57 Neigh | 0.014586 | 0.014586 | 0.014586 | 0.0 | 4.79 Comm | 0.010299 | 0.010299 | 0.010299 | 0.0 | 3.38 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.15 Other | | 0.03071 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205012 -392.79708 -392.79708 173.94712 -88.435268 71.473984 538.80265 -392.79708 0 1205100 -392.80015 -392.80015 -11.307898 -13.497659 -8.6361062 -11.789928 -392.80015 0 1205200 -392.80016 -392.80016 0.64810751 0.91330576 0.66270826 0.3683085 -392.80016 0 1205300 -392.80016 -392.80016 0.0020178792 -0.019716069 0.045793251 -0.020023544 -392.80016 0 1205400 -392.80016 -392.80016 -0.056973747 -0.082120964 -0.011155792 -0.077644486 -392.80016 0 1205500 -392.80016 -392.80016 -0.00055192627 0.0027612531 -0.00096376736 -0.0034532645 -392.80016 0 1205600 -392.80016 -392.80016 -5.8877183e-06 -6.1554548e-06 -4.7772428e-05 3.6264728e-05 -392.80016 0 1205700 -392.80016 -392.80016 -2.0067138e-07 -1.079145e-07 -5.2696052e-08 -4.4140359e-07 -392.80016 0 1205758 -392.80016 -392.80016 -4.2213434e-07 -1.5396523e-06 8.5206443e-07 -5.7881516e-07 -392.80016 0 Loop time of 0.469007 on 1 procs for 746 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 = -392.797083261 -392.800163288 -392.800163288 Force two-norm initial, final = 0.684372 2.23511e-09 Force max component initial, final = 0.648684 1.85453e-09 Final line search alpha, max atom move = 1 1.85453e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38754 | 0.38754 | 0.38754 | 0.0 | 82.63 Neigh | 0.017329 | 0.017329 | 0.017329 | 0.0 | 3.69 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 3.30 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.15 Other | | 0.04786 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 113.379 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205758 -392.74905 -392.74905 149.71769 -111.66114 66.218755 494.59544 -392.74905 0 1205800 -392.75149 -392.75149 -18.28723 -74.350296 -28.944983 48.433588 -392.75149 0 1205900 -392.75159 -392.75159 -0.12274868 -0.4458296 -0.90805251 0.98563606 -392.75159 0 1206000 -392.75159 -392.75159 0.93970439 0.69755134 1.3985053 0.72305648 -392.75159 0 1206100 -392.75159 -392.75159 0.38518785 0.60629672 0.19667487 0.35259194 -392.75159 0 1206200 -392.75159 -392.75159 0.024522734 0.01892839 0.032215242 0.022424571 -392.75159 0 1206300 -392.75159 -392.75159 -0.0086112425 -0.0068355513 -0.021831617 0.0028334407 -392.75159 0 1206400 -392.75159 -392.75159 -0.012350995 -0.015581246 -0.023732208 0.0022604682 -392.75159 0 1206500 -392.75159 -392.75159 4.8953602e-06 -3.4428177e-05 -3.8973056e-05 8.8087314e-05 -392.75159 0 1206540 -392.75159 -392.75159 1.503291e-06 1.3865881e-05 1.3138895e-05 -2.2494904e-05 -392.75159 0 Loop time of 0.496754 on 1 procs for 782 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 = -392.749048784 -392.751593647 -392.751593647 Force two-norm initial, final = 0.634721 3.573e-08 Force max component initial, final = 0.595626 2.70861e-08 Final line search alpha, max atom move = 1 2.70861e-08 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40018 | 0.40018 | 0.40018 | 0.0 | 80.56 Neigh | 0.029997 | 0.029997 | 0.029997 | 0.0 | 6.04 Comm | 0.016989 | 0.016989 | 0.016989 | 0.0 | 3.42 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.12 Other | | 0.04883 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206540 -392.70691 -392.70691 128.23275 -96.415796 57.47112 423.64293 -392.70691 0 1206600 -392.70875 -392.70875 4.3689899 2.4316102 8.3626058 2.3127537 -392.70875 0 1206700 -392.70879 -392.70879 0.050748037 0.12529576 0.38958086 -0.36263251 -392.70879 0 1206800 -392.70879 -392.70879 -0.0068450035 0.036643636 -0.032653458 -0.024525188 -392.70879 0 1206900 -392.70879 -392.70879 -0.00029724656 -0.00030197176 -0.0003003863 -0.00028938162 -392.70879 0 1207000 -392.70879 -392.70879 -6.0537311e-08 -1.2891384e-08 -2.0162654e-07 3.2905988e-08 -392.70879 0 1207017 -392.70879 -392.70879 5.3233596e-08 4.7108298e-08 4.9864228e-08 6.2728263e-08 -392.70879 0 Loop time of 0.328106 on 1 procs for 477 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 = -392.706911805 -392.708790125 -392.708790125 Force two-norm initial, final = 0.544527 1.13519e-10 Force max component initial, final = 0.510304 7.5552e-11 Final line search alpha, max atom move = 1 7.5552e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26112 | 0.26112 | 0.26112 | 0.0 | 79.58 Neigh | 0.022163 | 0.022163 | 0.022163 | 0.0 | 6.75 Comm | 0.011515 | 0.011515 | 0.011515 | 0.0 | 3.51 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.14 Other | | 0.03276 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207017 -392.67212 -392.67212 117.43468 -47.729047 50.870443 349.16266 -392.67212 0 1207100 -392.67342 -392.67342 -9.4933379 -33.391603 -6.7211149 11.632705 -392.67342 0 1207200 -392.67343 -392.67343 0.077141076 -0.10727285 1.6011604 -1.2624643 -392.67343 0 1207300 -392.67343 -392.67343 -0.053453091 -0.048980777 -0.073592486 -0.037786011 -392.67343 0 1207400 -392.67343 -392.67343 -0.00029439887 0.00032545725 -0.00054225732 -0.00066639655 -392.67343 0 1207500 -392.67343 -392.67343 2.1656142e-06 -5.3193759e-06 2.3348166e-07 1.1582737e-05 -392.67343 0 1207542 -392.67343 -392.67343 -2.0700242e-08 2.398369e-07 -2.5652191e-06 2.2632815e-06 -392.67343 0 Loop time of 0.347909 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.672115685 -392.673425609 -392.673425609 Force two-norm initial, final = 0.443426 4.15201e-09 Force max component initial, final = 0.420675 3.09111e-09 Final line search alpha, max atom move = 1 3.09111e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2866 | 0.2866 | 0.2866 | 0.0 | 82.38 Neigh | 0.012789 | 0.012789 | 0.012789 | 0.0 | 3.68 Comm | 0.011864 | 0.011864 | 0.011864 | 0.0 | 3.41 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.13 Other | | 0.03611 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207542 -392.64616 -392.64616 103.85352 -5.1236688 45.620336 271.06388 -392.64616 0 1207600 -392.64696 -392.64696 -2.087908 9.3220437 -6.5461127 -9.0396552 -392.64696 0 1207700 -392.64697 -392.64697 -0.01236219 -0.048160503 -0.031253674 0.042327607 -392.64697 0 1207800 -392.64697 -392.64697 0.011832353 0.01863062 -0.0016190224 0.018485461 -392.64697 0 1207900 -392.64697 -392.64697 -0.0094205075 -0.057546963 0.051394494 -0.022109053 -392.64697 0 1208000 -392.64697 -392.64697 -0.00027964582 -0.00027606072 -0.00030976111 -0.00025311562 -392.64697 0 1208100 -392.64697 -392.64697 -5.5206585e-08 -4.3016164e-07 -7.0896102e-07 9.7350291e-07 -392.64697 0 1208185 -392.64697 -392.64697 1.6091096e-09 2.4865287e-09 -1.0141683e-09 3.3549683e-09 -392.64697 0 Loop time of 0.392143 on 1 procs for 643 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 = -392.646157637 -392.646968047 -392.646968047 Force two-norm initial, final = 0.342785 6.62143e-12 Force max component initial, final = 0.326643 4.04281e-12 Final line search alpha, max atom move = 1 4.04281e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32639 | 0.32639 | 0.32639 | 0.0 | 83.23 Neigh | 0.013182 | 0.013182 | 0.013182 | 0.0 | 3.36 Comm | 0.012766 | 0.012766 | 0.012766 | 0.0 | 3.26 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.13 Other | | 0.03918 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13133 ave 13133 max 13133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13133 Ave neighs/atom = 113.216 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208185 -392.62947 -392.62947 76.995041 10.202163 37.977076 182.80588 -392.62947 0 1208200 -392.62979 -392.62979 25.866171 41.553069 -32.407522 68.452966 -392.62979 0 1208300 -392.62985 -392.62985 0.30974299 0.42855341 0.57525435 -0.074578793 -392.62985 0 1208400 -392.62985 -392.62985 -0.087244415 0.1798758 -0.50213405 0.060525002 -392.62985 0 1208500 -392.62985 -392.62985 -0.0011480624 0.0058004096 0.00032624018 -0.0095708371 -392.62985 0 1208600 -392.62985 -392.62985 2.5599436e-08 3.3009666e-07 3.2720311e-07 -5.8050146e-07 -392.62985 0 1208700 -392.62985 -392.62985 -1.0909436e-08 -8.5323579e-10 -2.6508967e-08 -5.3661059e-09 -392.62985 0 1208702 -392.62985 -392.62985 -9.1647465e-08 -4.0634514e-08 -9.9857302e-08 -1.3445058e-07 -392.62985 0 Loop time of 0.331816 on 1 procs for 517 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.629468829 -392.629849824 -392.629849824 Force two-norm initial, final = 0.233172 2.09396e-10 Force max component initial, final = 0.220325 1.62046e-10 Final line search alpha, max atom move = 1 1.62046e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27237 | 0.27237 | 0.27237 | 0.0 | 82.08 Neigh | 0.014553 | 0.014553 | 0.014553 | 0.0 | 4.39 Comm | 0.01099 | 0.01099 | 0.01099 | 0.0 | 3.31 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.13 Other | | 0.03335 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208702 -392.62154 -392.62154 37.429496 2.9351175 23.168417 86.184953 -392.62154 0 1208800 -392.62164 -392.62164 0.054851432 -0.83707746 1.298048 -0.29641627 -392.62164 0 1208900 -392.62164 -392.62164 0.17415149 0.36057695 0.0080871297 0.15379038 -392.62164 0 1209000 -392.62164 -392.62164 0.22603837 0.091343381 0.34163716 0.24513456 -392.62164 0 1209100 -392.62164 -392.62164 -0.086142417 -0.06587716 0.024156889 -0.21670698 -392.62164 0 1209200 -392.62164 -392.62164 -5.835361e-06 9.1258597e-06 5.6923157e-05 -8.3555099e-05 -392.62164 0 1209216 -392.62164 -392.62164 3.1811083e-06 -7.8021786e-05 -2.2320005e-05 0.00010988512 -392.62164 0 Loop time of 0.331371 on 1 procs for 514 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.621542159 -392.621635435 -392.621635435 Force two-norm initial, final = 0.111543 4.20689e-07 Force max component initial, final = 0.103887 1.32455e-07 Final line search alpha, max atom move = 1 1.32455e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27894 | 0.27894 | 0.27894 | 0.0 | 84.18 Neigh | 0.0062516 | 0.0062516 | 0.0062516 | 0.0 | 1.89 Comm | 0.010879 | 0.010879 | 0.010879 | 0.0 | 3.28 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.13 Other | | 0.03478 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209216 -392.62173 -392.62173 -7.3920126 -0.36514156 -8.8708311 -12.940065 -392.62173 0 1209300 -392.62174 -392.62174 -0.57923467 0.046186453 -1.1772728 -0.60661767 -392.62174 0 1209400 -392.62174 -392.62174 -0.22955974 -0.92397169 0.59333387 -0.35804139 -392.62174 0 1209500 -392.62174 -392.62174 0.34121459 0.30129114 0.61159603 0.11075658 -392.62174 0 1209600 -392.62174 -392.62174 0.065517931 0.35955011 -1.1131231 0.95012677 -392.62174 0 1209700 -392.62174 -392.62174 -0.0019416063 -0.0042830224 0.0023116885 -0.0038534852 -392.62174 0 1209800 -392.62174 -392.62174 -0.00083850675 -0.0012021944 0.00027280238 -0.0015861282 -392.62174 0 1209887 -392.62174 -392.62174 2.1615499e-06 5.0838244e-06 -1.1207141e-06 2.5215393e-06 -392.62174 0 Loop time of 0.443952 on 1 procs for 671 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 = -392.621730416 -392.62174136 -392.62174136 Force two-norm initial, final = 0.0214151 2.04489e-08 Force max component initial, final = 0.0155988 6.12828e-09 Final line search alpha, max atom move = 1 6.12828e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3787 | 0.3787 | 0.3787 | 0.0 | 85.30 Neigh | 0.002429 | 0.002429 | 0.002429 | 0.0 | 0.55 Comm | 0.014127 | 0.014127 | 0.014127 | 0.0 | 3.18 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.16 Other | | 0.04786 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209887 -392.63028 -392.63028 -49.545721 -6.1458006 -34.66735 -107.82401 -392.63028 0 1209900 -392.63041 -392.63041 -7.1940673 -7.3889411 -13.925264 -0.26799659 -392.63041 0 1210000 -392.63043 -392.63043 -0.36745022 1.7868149 2.1586409 -5.0478065 -392.63043 0 1210100 -392.63043 -392.63043 0.2742131 0.091300468 0.35896019 0.37237865 -392.63043 0 1210200 -392.63044 -392.63044 -0.05182863 0.24074133 0.095437724 -0.49166495 -392.63044 0 1210300 -392.63044 -392.63044 -0.21012887 -0.28167638 -0.32598934 -0.022720884 -392.63044 0 1210400 -392.63044 -392.63044 -0.0012975879 -0.001763268 -0.00099073168 -0.0011387641 -392.63044 0 1210500 -392.63044 -392.63044 6.8519183e-08 5.4196342e-06 -4.01813e-06 -1.1959467e-06 -392.63044 0 1210600 -392.63044 -392.63044 -1.3241147e-07 4.6983661e-08 -2.6799421e-07 -1.7622384e-07 -392.63044 0 1210694 -392.63044 -392.63044 -6.0199514e-09 -1.0236765e-08 1.2838787e-08 -2.0661877e-08 -392.63044 0 Loop time of 0.52746 on 1 procs for 807 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 = -392.630277497 -392.630435142 -392.630435142 Force two-norm initial, final = 0.141701 3.20362e-11 Force max component initial, final = 0.129976 2.49066e-11 Final line search alpha, max atom move = 1 2.49066e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44222 | 0.44222 | 0.44222 | 0.0 | 83.84 Neigh | 0.012597 | 0.012597 | 0.012597 | 0.0 | 2.39 Comm | 0.017045 | 0.017045 | 0.017045 | 0.0 | 3.23 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.15 Other | | 0.0547 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210694 -392.64805 -392.64805 -80.561908 -7.5711356 -43.257312 -190.85728 -392.64805 0 1210700 -392.64839 -392.64839 56.279965 16.270214 95.891046 56.678635 -392.64839 0 1210800 -392.64853 -392.64853 2.8530361 8.9797268 3.238567 -3.6591854 -392.64853 0 1210900 -392.64854 -392.64854 -0.68469026 -1.2996156 1.1834297 -1.9378848 -392.64854 0 1211000 -392.64854 -392.64854 -0.20571717 0.79198961 -0.48921168 -0.91992944 -392.64854 0 1211100 -392.64854 -392.64854 -0.050698228 -0.17971132 0.0091093699 0.018507262 -392.64854 0 1211200 -392.64854 -392.64854 0.0020149195 -0.027242275 -0.054097805 0.087384839 -392.64854 0 1211300 -392.64854 -392.64854 -0.10820207 -0.14343249 -0.10289126 -0.078282457 -392.64854 0 1211400 -392.64854 -392.64854 -0.079941698 -0.073802922 -0.08173463 -0.08428754 -392.64854 0 1211500 -392.64854 -392.64854 0.00020159929 0.00041589023 -1.4292433e-05 0.00020320006 -392.64854 0 1211600 -392.64854 -392.64854 4.8653751e-07 7.2255906e-07 7.2030127e-07 1.6752207e-08 -392.64854 0 1211700 -392.64854 -392.64854 -3.1188337e-09 9.2692733e-09 1.3755538e-08 -3.2381312e-08 -392.64854 0 1211752 -392.64854 -392.64854 -4.429278e-09 -1.1075238e-08 1.1109097e-09 -3.3235054e-09 -392.64854 0 Loop time of 0.681229 on 1 procs for 1058 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 = -392.648054174 -392.648539077 -392.648539077 Force two-norm initial, final = 0.244809 1.54107e-11 Force max component initial, final = 0.230049 1.33474e-11 Final line search alpha, max atom move = 1 1.33474e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5602 | 0.5602 | 0.5602 | 0.0 | 82.23 Neigh | 0.028495 | 0.028495 | 0.028495 | 0.0 | 4.18 Comm | 0.022982 | 0.022982 | 0.022982 | 0.0 | 3.37 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.04 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.14 Other | | 0.06839 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211752 -392.67546 -392.67546 -96.870672 15.486456 -46.95906 -259.13941 -392.67546 0 1211800 -392.67635 -392.67635 -9.7946899 -24.682216 -13.169759 8.4679052 -392.67635 0 1211900 -392.67637 -392.67637 -1.7498241 -0.70551861 -2.022066 -2.5218876 -392.67637 0 1212000 -392.67637 -392.67637 -0.10429513 0.063173666 -0.84475358 0.46869452 -392.67637 0 1212100 -392.67637 -392.67637 0.021529105 0.027351245 0.039287984 -0.002051913 -392.67637 0 1212200 -392.67637 -392.67637 0.00017656095 0.0023595533 0.002445582 -0.0042754524 -392.67637 0 1212300 -392.67637 -392.67637 4.4905951e-05 6.2760479e-05 2.7100338e-05 4.4857036e-05 -392.67637 0 1212400 -392.67637 -392.67637 5.0396407e-06 5.4166037e-06 4.8280347e-06 4.8742838e-06 -392.67637 0 1212433 -392.67637 -392.67637 -1.9821813e-07 8.9637351e-07 -4.7684358e-06 3.2774079e-06 -392.67637 0 Loop time of 0.444983 on 1 procs for 681 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 = -392.675463514 -392.676373194 -392.676373194 Force two-norm initial, final = 0.33008 7.13443e-09 Force max component initial, final = 0.312306 5.74579e-09 Final line search alpha, max atom move = 1 5.74579e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36214 | 0.36214 | 0.36214 | 0.0 | 81.38 Neigh | 0.022882 | 0.022882 | 0.022882 | 0.0 | 5.14 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 3.37 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.14 Other | | 0.04421 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212433 -392.71183 -392.71183 -99.664726 63.170458 -49.376018 -312.78862 -392.71183 0 1212500 -392.71315 -392.71315 11.240464 5.5855734 15.592342 12.543478 -392.71315 0 1212600 -392.71318 -392.71318 0.26230079 -0.97689406 0.1239221 1.6398743 -392.71318 0 1212700 -392.71318 -392.71318 0.0032346219 0.017936547 -0.077198746 0.068966065 -392.71318 0 1212800 -392.71318 -392.71318 0.02031908 0.015756181 0.014114342 0.031086719 -392.71318 0 1212816 -392.71318 -392.71318 0.00036741961 0.00033897333 0.00059157721 0.00017170828 -392.71318 0 Loop time of 0.273781 on 1 procs for 383 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 = -392.7118306 -392.71317762 -392.71317762 Force two-norm initial, final = 0.403716 2.47291e-06 Force max component initial, final = 0.376893 7.12703e-07 Final line search alpha, max atom move = 1 7.12703e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21617 | 0.21617 | 0.21617 | 0.0 | 78.96 Neigh | 0.020427 | 0.020427 | 0.020427 | 0.0 | 7.46 Comm | 0.0096226 | 0.0096226 | 0.0096226 | 0.0 | 3.51 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.14 Other | | 0.02711 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212816 -392.75537 -392.75537 -100.93442 106.94574 -54.502234 -355.24677 -392.75537 0 1212900 -392.75713 -392.75713 3.8629451 4.870464 2.8710041 3.8473671 -392.75713 0 1213000 -392.75715 -392.75715 0.14180928 -0.35834931 0.54952175 0.23425539 -392.75715 0 1213100 -392.75715 -392.75715 0.69146539 0.22164523 0.70779355 1.1449574 -392.75715 0 1213200 -392.75715 -392.75715 0.0012547377 -0.004443053 0.0010277118 0.0071795542 -392.75715 0 1213300 -392.75715 -392.75715 0.0011613714 0.0076339084 -0.0032363522 -0.00091344203 -392.75715 0 1213400 -392.75715 -392.75715 4.5309116e-06 -1.3118199e-05 -4.5757697e-05 7.2468631e-05 -392.75715 0 1213420 -392.75715 -392.75715 5.4066802e-05 3.943346e-05 4.738352e-05 7.5383428e-05 -392.75715 0 Loop time of 0.396239 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.755374236 -392.757145399 -392.757145399 Force two-norm initial, final = 0.468251 1.48137e-07 Force max component initial, final = 0.427969 9.0826e-08 Final line search alpha, max atom move = 1 9.0826e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32248 | 0.32248 | 0.32248 | 0.0 | 81.39 Neigh | 0.020466 | 0.020466 | 0.020466 | 0.0 | 5.16 Comm | 0.013318 | 0.013318 | 0.013318 | 0.0 | 3.36 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.14 Other | | 0.03932 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213420 -392.80417 -392.80417 -117.7293 107.488 -61.261984 -399.41393 -392.80417 0 1213500 -392.80638 -392.80638 -3.0832448 -13.935723 2.2017777 2.484211 -392.80638 0 1213600 -392.80643 -392.80643 2.7008975 2.1551197 2.0967759 3.850797 -392.80643 0 1213700 -392.80643 -392.80643 -0.33907322 -0.25287671 -0.20325052 -0.56109243 -392.80643 0 1213800 -392.80643 -392.80643 -0.069190668 0.10996769 -0.059243724 -0.25829597 -392.80643 0 1213900 -392.80643 -392.80643 -0.058451346 0.29760396 -0.39119697 -0.081761031 -392.80643 0 1214000 -392.80643 -392.80643 -0.0058968169 0.0089861053 -0.028527635 0.0018510786 -392.80643 0 1214100 -392.80643 -392.80643 -0.00047475749 -0.00025003021 -0.00048957697 -0.0006846653 -392.80643 0 1214200 -392.80643 -392.80643 -1.2562069e-08 7.3982325e-09 -6.405406e-08 1.8969621e-08 -392.80643 0 1214273 -392.80643 -392.80643 -3.4886455e-09 -5.7477488e-09 -8.7311653e-09 4.0129774e-09 -392.80643 0 Loop time of 0.573085 on 1 procs for 853 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 = -392.804173786 -392.806434802 -392.806434802 Force two-norm initial, final = 0.52226 2.2179e-11 Force max component initial, final = 0.48108 1.05146e-11 Final line search alpha, max atom move = 1 1.05146e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46371 | 0.46371 | 0.46371 | 0.0 | 80.91 Neigh | 0.032596 | 0.032596 | 0.032596 | 0.0 | 5.69 Comm | 0.01936 | 0.01936 | 0.01936 | 0.0 | 3.38 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.13 Other | | 0.05654 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214273 -392.85712 -392.85712 -142.3957 80.524378 -64.769444 -442.94205 -392.85712 0 1214300 -392.85961 -392.85961 -24.448511 -33.07557 -67.203476 26.933514 -392.85961 0 1214400 -392.85982 -392.85982 1.9665617 -9.3738519 15.841036 -0.56749929 -392.85982 0 1214500 -392.85983 -392.85983 0.17841583 0.74378023 -1.222215 1.0136823 -392.85983 0 1214600 -392.85983 -392.85983 -0.095863345 -0.79621666 0.6645913 -0.15596467 -392.85983 0 1214700 -392.85983 -392.85983 -0.27562784 -0.25938284 -0.12982933 -0.43767136 -392.85983 0 1214800 -392.85983 -392.85983 -0.0094813598 -0.0040579443 -0.0097336937 -0.014652441 -392.85983 0 1214900 -392.85983 -392.85983 0.0030935642 0.010228662 0.0075671763 -0.0085151459 -392.85983 0 1215000 -392.85983 -392.85983 -0.0019559482 -0.0015814262 -0.0010931198 -0.0031932987 -392.85983 0 Loop time of 0.499004 on 1 procs for 727 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.857116903 -392.85982968 -392.85982968 Force two-norm initial, final = 0.567861 5.98445e-06 Force max component initial, final = 0.533383 3.84587e-06 Final line search alpha, max atom move = 1 3.84587e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39786 | 0.39786 | 0.39786 | 0.0 | 79.73 Neigh | 0.034554 | 0.034554 | 0.034554 | 0.0 | 6.92 Comm | 0.016982 | 0.016982 | 0.016982 | 0.0 | 3.40 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.13 Other | | 0.04885 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 101 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215000 -392.91153 -392.91153 -137.73187 92.837549 -61.172764 -444.8604 -392.91153 0 1215100 -392.91416 -392.91416 5.5745029 10.543759 -14.92072 21.100469 -392.91416 0 1215200 -392.91417 -392.91417 -1.5543012 -1.9388271 -1.2661533 -1.4579231 -392.91417 0 1215300 -392.91418 -392.91418 -0.72909606 -0.12807769 -0.93947076 -1.1197397 -392.91418 0 1215400 -392.91418 -392.91418 0.013378202 0.033243518 0.034246182 -0.027355094 -392.91418 0 1215500 -392.91418 -392.91418 0.00034500662 0.00077849254 -0.00014003585 0.00039656318 -392.91418 0 1215600 -392.91418 -392.91418 1.2656572e-07 3.7022524e-05 -4.1419568e-05 4.7767409e-06 -392.91418 0 1215700 -392.91418 -392.91418 2.6921071e-08 4.0944189e-08 3.3715835e-08 6.1031896e-09 -392.91418 0 1215766 -392.91418 -392.91418 4.660611e-09 1.0961033e-08 9.6189111e-09 -6.5981106e-09 -392.91418 0 Loop time of 0.492108 on 1 procs for 766 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 = -392.911531167 -392.914175238 -392.914175238 Force two-norm initial, final = 0.571354 1.98674e-11 Force max component initial, final = 0.53555 1.31892e-11 Final line search alpha, max atom move = 1 1.31892e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40267 | 0.40267 | 0.40267 | 0.0 | 81.83 Neigh | 0.024145 | 0.024145 | 0.024145 | 0.0 | 4.91 Comm | 0.016422 | 0.016422 | 0.016422 | 0.0 | 3.34 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.13 Other | | 0.04812 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215766 -392.96169 -392.96169 -112.14415 109.18708 -50.962472 -394.65707 -392.96169 0 1215800 -392.96357 -392.96357 -56.441691 -20.863636 -78.443598 -70.017839 -392.96357 0 1215900 -392.96372 -392.96372 0.96933286 0.91437072 0.73708668 1.2565412 -392.96372 0 1216000 -392.96372 -392.96372 0.066503046 0.021773775 0.42763797 -0.24990261 -392.96372 0 1216100 -392.96372 -392.96372 0.049716246 0.05769101 0.042194284 0.049263444 -392.96372 0 1216200 -392.96372 -392.96372 0.11755208 0.073166215 0.14673724 0.13275279 -392.96372 0 1216300 -392.96372 -392.96372 0.050346755 0.21440937 -0.018985769 -0.044383339 -392.96372 0 1216400 -392.96372 -392.96372 0.0028939847 0.0041441886 0.0064901326 -0.0019523671 -392.96372 0 1216477 -392.96372 -392.96372 -8.576667e-05 -0.0011557449 0.00077982886 0.00011861607 -392.96372 0 Loop time of 0.47471 on 1 procs for 711 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 = -392.961694261 -392.963723181 -392.963723181 Force two-norm initial, final = 0.513262 5.93858e-06 Force max component initial, final = 0.474994 1.61965e-06 Final line search alpha, max atom move = 1 1.61965e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38577 | 0.38577 | 0.38577 | 0.0 | 81.26 Neigh | 0.025361 | 0.025361 | 0.025361 | 0.0 | 5.34 Comm | 0.015774 | 0.015774 | 0.015774 | 0.0 | 3.32 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.13 Other | | 0.04708 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216477 -393.00058 -393.00058 -79.220331 98.704863 -39.640843 -296.72501 -393.00058 0 1216500 -393.0016 -393.0016 -11.116487 -7.7736382 -25.865771 0.28994864 -393.0016 0 1216600 -393.0017 -393.0017 -3.0821249 -1.9566524 -0.6364006 -6.6533217 -393.0017 0 1216700 -393.0017 -393.0017 -3.2305139 -2.354423 -3.9756484 -3.3614704 -393.0017 0 1216800 -393.00171 -393.00171 -1.1506241 -1.0840874 -0.86079868 -1.5069862 -393.00171 0 1216900 -393.00172 -393.00172 0.24998219 1.2879511 -0.2382176 -0.29978695 -393.00172 0 1217000 -393.00172 -393.00172 0.075243776 0.21806048 -0.33438354 0.34205438 -393.00172 0 1217100 -393.00172 -393.00172 0.024740791 0.15155629 -0.021466392 -0.055867528 -393.00172 0 1217200 -393.00172 -393.00172 0.013300576 0.089681046 0.058082644 -0.10786196 -393.00172 0 1217300 -393.00172 -393.00172 0.00080379251 0.0005055993 0.000736454 0.0011693242 -393.00172 0 1217400 -393.00172 -393.00172 1.1901896e-06 -9.1210858e-06 -7.4219793e-06 2.0113634e-05 -393.00172 0 1217500 -393.00172 -393.00172 1.5087852e-07 1.1467358e-07 1.2659351e-07 2.1136848e-07 -393.00172 0 1217515 -393.00172 -393.00172 -1.5849889e-07 -2.0917227e-07 -6.4087938e-08 -2.0223646e-07 -393.00172 0 Loop time of 0.658732 on 1 procs for 1038 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 = -393.000584965 -393.001716204 -393.001716204 Force two-norm initial, final = 0.391677 3.6307e-10 Force max component initial, final = 0.357058 2.51616e-10 Final line search alpha, max atom move = 1 2.51616e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55136 | 0.55136 | 0.55136 | 0.0 | 83.70 Neigh | 0.018342 | 0.018342 | 0.018342 | 0.0 | 2.78 Comm | 0.021413 | 0.021413 | 0.021413 | 0.0 | 3.25 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.13 Other | | 0.06658 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217515 -393.02239 -393.02239 -49.090418 46.027503 -29.054247 -164.24451 -393.02239 0 1217600 -393.02274 -393.02274 0.45210722 -4.4588075 2.8724446 2.9426846 -393.02274 0 1217700 -393.02275 -393.02275 0.18250455 0.21702458 -0.19518675 0.52567581 -393.02275 0 1217800 -393.02275 -393.02275 0.22536039 0.6363708 0.068959828 -0.029249463 -393.02275 0 1217900 -393.02275 -393.02275 -0.043905438 -0.15916699 -0.24912368 0.27657436 -393.02275 0 1218000 -393.02275 -393.02275 0.0027046161 -0.024564205 0.013492142 0.019185911 -393.02275 0 1218100 -393.02275 -393.02275 -0.00072246412 0.0038334871 -0.0068698409 0.00086896154 -393.02275 0 1218200 -393.02275 -393.02275 0.00088015738 0.001036156 0.00089076962 0.00071354653 -393.02275 0 1218300 -393.02275 -393.02275 -2.0811409e-08 -5.6631504e-09 -1.149092e-08 -4.5280156e-08 -393.02275 0 1218380 -393.02275 -393.02275 5.8562479e-09 6.7655055e-09 7.1236053e-09 3.679633e-09 -393.02275 0 Loop time of 0.552632 on 1 procs for 865 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.022391506 -393.022746913 -393.022746913 Force two-norm initial, final = 0.215484 1.33612e-11 Force max component initial, final = 0.197616 8.57071e-12 Final line search alpha, max atom move = 1 8.57071e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46025 | 0.46025 | 0.46025 | 0.0 | 83.28 Neigh | 0.017226 | 0.017226 | 0.017226 | 0.0 | 3.12 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 3.26 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.13 Other | | 0.05626 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13426 ave 13426 max 13426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13426 Ave neighs/atom = 115.741 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218380 -393.0237 -393.0237 2.8756245 7.3133613 -5.2634998 6.577012 -393.0237 0 1218400 -393.02373 -393.02373 7.3226096 8.8153044 3.4607927 9.6917316 -393.02373 0 1218500 -393.02373 -393.02373 0.69093724 0.015416265 0.56919011 1.4882054 -393.02373 0 1218600 -393.02373 -393.02373 1.1821154 1.1248068 1.9080777 0.51346179 -393.02373 0 1218700 -393.02373 -393.02373 0.47476021 0.55020666 0.60184939 0.27222458 -393.02373 0 1218800 -393.02374 -393.02374 0.046975192 0.017432601 -0.061666291 0.18515927 -393.02374 0 1218900 -393.02374 -393.02374 0.0058102701 0.0034046336 0.0068820454 0.0071441313 -393.02374 0 1218970 -393.02374 -393.02374 0.027508075 0.02683805 0.061628588 -0.0059424123 -393.02374 0 Loop time of 0.374033 on 1 procs for 590 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 = -393.023703047 -393.023735284 -393.023735284 Force two-norm initial, final = 0.0218208 8.21659e-05 Force max component initial, final = 0.00879865 7.41458e-05 Final line search alpha, max atom move = 1 7.41458e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.321 | 0.321 | 0.321 | 0.0 | 85.82 Neigh | 0.0032489 | 0.0032489 | 0.0032489 | 0.0 | 0.87 Comm | 0.011619 | 0.011619 | 0.011619 | 0.0 | 3.11 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.13 Other | | 0.03758 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13218 Ave neighs/atom = 113.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218970 -393.00398 -393.00398 57.074473 -32.155987 19.542005 183.8374 -393.00398 0 1219000 -393.00437 -393.00437 -15.943294 -19.577937 -12.193772 -16.058173 -393.00437 0 1219100 -393.0044 -393.0044 -1.9131989 0.99036894 -4.4643143 -2.2656514 -393.0044 0 1219200 -393.0044 -393.0044 -0.44078813 -0.48368595 -0.41023932 -0.42843912 -393.0044 0 1219300 -393.0044 -393.0044 0.049435049 -0.035701735 0.13083231 0.053174575 -393.0044 0 1219400 -393.0044 -393.0044 -0.00011554393 0.00071032989 0.0011674505 -0.0022244122 -393.0044 0 1219500 -393.0044 -393.0044 -1.2314727e-06 8.729739e-07 4.0110031e-06 -8.5783951e-06 -393.0044 0 1219564 -393.0044 -393.0044 -1.0012757e-08 -2.2996704e-07 -4.8616297e-08 2.4854506e-07 -393.0044 0 Loop time of 0.372436 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.003975184 -393.004396923 -393.004396923 Force two-norm initial, final = 0.234426 4.37065e-10 Force max component initial, final = 0.221174 2.99e-10 Final line search alpha, max atom move = 1 2.99e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.308 | 0.308 | 0.308 | 0.0 | 82.70 Neigh | 0.015323 | 0.015323 | 0.015323 | 0.0 | 4.11 Comm | 0.011982 | 0.011982 | 0.011982 | 0.0 | 3.22 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.13 Other | | 0.03653 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219564 -392.96596 -392.96596 93.796323 -87.361137 34.411334 334.33877 -392.96596 0 1219600 -392.96717 -392.96717 4.4149843 27.979768 0.46223095 -15.197046 -392.96717 0 1219700 -392.96725 -392.96725 -0.58030786 4.1225332 -1.0803128 -4.783144 -392.96725 0 1219800 -392.96725 -392.96725 0.072991967 0.19096127 -0.045081175 0.073095801 -392.96725 0 1219900 -392.96725 -392.96725 0.01229163 -0.0020155871 0.0057023848 0.033188091 -392.96725 0 1220000 -392.96725 -392.96725 -0.0001154874 -0.00065404307 -0.00068574851 0.00099332938 -392.96725 0 1220100 -392.96725 -392.96725 1.2675403e-05 1.1201889e-05 1.384737e-05 1.2976951e-05 -392.96725 0 1220200 -392.96725 -392.96725 -4.5971765e-08 -4.1953455e-08 -3.5876386e-08 -6.0085455e-08 -392.96725 0 1220232 -392.96725 -392.96725 8.482784e-09 -6.4585968e-10 8.9677768e-09 1.7126435e-08 -392.96725 0 Loop time of 0.397807 on 1 procs for 668 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 = -392.965960085 -392.967251067 -392.967251067 Force two-norm initial, final = 0.432271 2.57719e-11 Force max component initial, final = 0.402273 2.06032e-11 Final line search alpha, max atom move = 1 2.06032e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33089 | 0.33089 | 0.33089 | 0.0 | 83.18 Neigh | 0.01467 | 0.01467 | 0.01467 | 0.0 | 3.69 Comm | 0.013025 | 0.013025 | 0.013025 | 0.0 | 3.27 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.13 Other | | 0.03857 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220232 -392.91501 -392.91501 131.6148 -108.30042 48.416598 454.72821 -392.91501 0 1220300 -392.91724 -392.91724 -0.11934985 -0.74860232 -2.9947825 3.3853352 -392.91724 0 1220400 -392.91732 -392.91732 0.45352473 0.71433081 0.23103927 0.41520411 -392.91732 0 1220500 -392.91732 -392.91732 0.15028832 0.036682622 0.4211664 -0.0069840628 -392.91732 0 1220600 -392.91732 -392.91732 -0.041972774 0.035758012 0.19329892 -0.35497526 -392.91732 0 1220700 -392.91732 -392.91732 -0.077098326 -0.045076645 -0.097189351 -0.089028982 -392.91732 0 1220800 -392.91732 -392.91732 -0.052752249 0.07380312 -0.16331816 -0.068741708 -392.91732 0 1220900 -392.91732 -392.91732 -0.0310319 -0.015584376 -0.04783382 -0.029677503 -392.91732 0 1221000 -392.91732 -392.91732 -0.0087850976 -0.01385262 -0.0087268541 -0.0037758189 -392.91732 0 1221100 -392.91732 -392.91732 -0.020202382 -0.018467921 -0.0013281914 -0.040811034 -392.91732 0 1221200 -392.91732 -392.91732 -0.00027894489 -0.00011445683 0.00092389448 -0.0016462723 -392.91732 0 1221300 -392.91732 -392.91732 -8.4152343e-06 -2.0459228e-05 4.3023125e-06 -9.0887878e-06 -392.91732 0 1221400 -392.91732 -392.91732 -2.9150729e-09 -1.1775664e-08 -9.7687815e-09 1.2799227e-08 -392.91732 0 1221426 -392.91732 -392.91732 -2.4556273e-09 -8.7864489e-09 4.1953165e-09 -2.7757496e-09 -392.91732 0 Loop time of 0.730096 on 1 procs for 1194 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.915008143 -392.917318968 -392.917318968 Force two-norm initial, final = 0.584711 3.42615e-11 Force max component initial, final = 0.547197 1.05779e-11 Final line search alpha, max atom move = 1 1.05779e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60972 | 0.60972 | 0.60972 | 0.0 | 83.51 Neigh | 0.023097 | 0.023097 | 0.023097 | 0.0 | 3.16 Comm | 0.023535 | 0.023535 | 0.023535 | 0.0 | 3.22 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.13 Other | | 0.07262 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221426 -392.85829 -392.85829 164.98721 -98.551871 60.984707 532.52878 -392.85829 0 1221500 -392.86134 -392.86134 -16.538873 -59.930313 -10.884367 21.198062 -392.86134 0 1221600 -392.86138 -392.86138 0.51982519 0.972125 0.70767284 -0.12032228 -392.86138 0 1221700 -392.86138 -392.86138 0.022959695 0.029962874 0.0511206 -0.012204389 -392.86138 0 1221800 -392.86138 -392.86138 -0.0013024231 -0.0003758128 -0.0022094308 -0.0013220257 -392.86138 0 1221889 -392.86138 -392.86138 0.02129405 0.026244426 0.015008469 0.022629255 -392.86138 0 Loop time of 0.284905 on 1 procs for 463 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 = -392.858291058 -392.861383459 -392.861383459 Force two-norm initial, final = 0.678045 4.56603e-05 Force max component initial, final = 0.640942 3.16029e-05 Final line search alpha, max atom move = 1 3.16029e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2296 | 0.2296 | 0.2296 | 0.0 | 80.59 Neigh | 0.018331 | 0.018331 | 0.018331 | 0.0 | 6.43 Comm | 0.0099654 | 0.0099654 | 0.0099654 | 0.0 | 3.50 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.13 Other | | 0.02656 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13174 ave 13174 max 13174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13174 Ave neighs/atom = 113.569 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221889 -392.80229 -392.80229 181.03749 -82.71609 66.324791 559.50378 -392.80229 0 1221900 -392.80502 -392.80502 -35.692497 -75.655163 -29.295668 -2.1266588 -392.80502 0 1222000 -392.80562 -392.80562 -2.6733444 -6.3529191 -1.7207296 0.053615486 -392.80562 0 1222100 -392.80564 -392.80564 0.82700469 0.81393525 0.82224384 0.84483498 -392.80564 0 1222200 -392.80564 -392.80564 -0.20139076 -0.33697517 -0.082477865 -0.18471925 -392.80564 0 1222300 -392.80564 -392.80564 0.070271691 -0.028130459 0.16966378 0.069281754 -392.80564 0 1222400 -392.80564 -392.80564 0.001202989 0.0027258125 0.0035025192 -0.0026193646 -392.80564 0 1222500 -392.80564 -392.80564 0.00016441125 0.000540295 0.0010150153 -0.0010620766 -392.80564 0 1222600 -392.80564 -392.80564 -0.0001060696 -8.826319e-05 -0.00012564571 -0.00010429989 -392.80564 0 1222700 -392.80564 -392.80564 -1.420701e-07 -1.4543382e-07 -1.8372796e-07 -9.7048518e-08 -392.80564 0 1222736 -392.80564 -392.80564 1.1635165e-09 8.3870833e-09 1.6573478e-09 -6.5538816e-09 -392.80564 0 Loop time of 0.533792 on 1 procs for 847 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 = -392.802293017 -392.805641467 -392.805641467 Force two-norm initial, final = 0.708203 1.5061e-11 Force max component initial, final = 0.673579 1.01021e-11 Final line search alpha, max atom move = 1 1.01021e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43582 | 0.43582 | 0.43582 | 0.0 | 81.65 Neigh | 0.027405 | 0.027405 | 0.027405 | 0.0 | 5.13 Comm | 0.017708 | 0.017708 | 0.017708 | 0.0 | 3.32 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.12 Other | | 0.05206 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222736 -392.75111 -392.75111 166.3899 -96.412794 62.903196 532.67928 -392.75111 0 1222800 -392.75401 -392.75401 10.347196 16.972467 -20.213687 34.282809 -392.75401 0 1222900 -392.75407 -392.75407 -3.0577985 -5.6824549 -10.791042 7.3001011 -392.75407 0 1223000 -392.75407 -392.75407 0.24254378 0.051637996 0.0035173079 0.67247603 -392.75407 0 1223100 -392.75407 -392.75407 0.0062854538 0.065794522 -0.11611009 0.069171926 -392.75407 0 1223200 -392.75407 -392.75407 0.0005291616 0.00055631237 0.00060964662 0.0004215258 -392.75407 0 1223300 -392.75407 -392.75407 2.5919635e-06 2.0739033e-06 2.5231502e-06 3.1788369e-06 -392.75407 0 Loop time of 0.375725 on 1 procs for 564 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 = -392.751105658 -392.754070186 -392.754070186 Force two-norm initial, final = 0.676984 5.90832e-09 Force max component initial, final = 0.641471 3.82752e-09 Final line search alpha, max atom move = 1 3.82752e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30132 | 0.30132 | 0.30132 | 0.0 | 80.20 Neigh | 0.024064 | 0.024064 | 0.024064 | 0.0 | 6.40 Comm | 0.012866 | 0.012866 | 0.012866 | 0.0 | 3.42 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.13 Other | | 0.0369 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13160 Ave neighs/atom = 113.448 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223300 -392.70571 -392.70571 134.80853 -111.79055 53.582235 462.63391 -392.70571 0 1223400 -392.70792 -392.70792 15.735084 26.80725 4.9285689 15.469434 -392.70792 0 1223500 -392.70793 -392.70793 0.20876881 0.38161279 -1.177326 1.4220196 -392.70793 0 1223600 -392.70793 -392.70793 -0.11845138 -0.19831705 0.014276196 -0.17131329 -392.70793 0 1223700 -392.70793 -392.70793 0.0094493725 0.013871254 0.0056420921 0.0088347716 -392.70793 0 1223800 -392.70793 -392.70793 2.1054992e-07 1.8412485e-06 2.656482e-06 -3.8660808e-06 -392.70793 0 1223866 -392.70793 -392.70793 2.0603955e-09 2.8385917e-10 2.124548e-09 3.7727793e-09 -392.70793 0 Loop time of 0.359027 on 1 procs for 566 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 = -392.705708125 -392.707927607 -392.707927607 Force two-norm initial, final = 0.594745 9.40351e-12 Force max component initial, final = 0.55727 4.54395e-12 Final line search alpha, max atom move = 1 4.54395e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2899 | 0.2899 | 0.2899 | 0.0 | 80.75 Neigh | 0.021763 | 0.021763 | 0.021763 | 0.0 | 6.06 Comm | 0.012192 | 0.012192 | 0.012192 | 0.0 | 3.40 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.13 Other | | 0.03463 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223866 -392.66696 -392.66696 118.75803 -73.803145 45.088433 384.9888 -392.66696 0 1223900 -392.66845 -392.66845 8.0204241 6.7883082 9.670246 7.6027182 -392.66845 0 1224000 -392.66853 -392.66853 -9.3811683 -9.5247795 -6.2251824 -12.393543 -392.66853 0 1224100 -392.66853 -392.66853 -0.081655328 -0.35365534 0.47160437 -0.36291501 -392.66853 0 1224200 -392.66853 -392.66853 -0.15938832 -0.37795759 -0.28286665 0.18265929 -392.66853 0 1224300 -392.66853 -392.66853 0.0037011999 0.010269378 0.0020410669 -0.0012068453 -392.66853 0 1224314 -392.66853 -392.66853 0.023979661 0.01462729 0.027239652 0.030072039 -392.66853 0 Loop time of 0.273999 on 1 procs for 448 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 = -392.666962198 -392.668533224 -392.668533224 Force two-norm initial, final = 0.491046 5.7794e-05 Force max component initial, final = 0.463844 3.62286e-05 Final line search alpha, max atom move = 1 3.62286e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22236 | 0.22236 | 0.22236 | 0.0 | 81.15 Neigh | 0.016066 | 0.016066 | 0.016066 | 0.0 | 5.86 Comm | 0.0091169 | 0.0091169 | 0.0091169 | 0.0 | 3.33 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.04 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.13 Other | | 0.02599 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224314 -392.63658 -392.63658 109.00812 -22.680366 40.113049 309.59167 -392.63658 0 1224400 -392.6376 -392.6376 -1.1963794 -5.5507764 -0.35720626 2.3188444 -392.6376 0 1224500 -392.63762 -392.63762 -0.92924848 -1.0457561 -2.0419905 0.3000012 -392.63762 0 1224600 -392.63762 -392.63762 -0.64537293 0.16446165 -0.43544899 -1.6651315 -392.63762 0 1224700 -392.63762 -392.63762 -0.044271677 -0.16995722 -0.068060882 0.10520307 -392.63762 0 1224800 -392.63762 -392.63762 0.00098064175 0.019927562 -0.002946295 -0.014039342 -392.63762 0 1224900 -392.63762 -392.63762 0.0012063249 -0.004086919 0.018303014 -0.010597121 -392.63762 0 1225000 -392.63762 -392.63762 0.00081119212 0.00085842515 -0.00034631503 0.0019214663 -392.63762 0 1225100 -392.63762 -392.63762 1.985376e-07 1.2446064e-07 1.7539805e-07 2.957541e-07 -392.63762 0 1225196 -392.63762 -392.63762 1.6415249e-08 -4.8718935e-09 4.2593894e-08 1.1523745e-08 -392.63762 0 Loop time of 0.52086 on 1 procs for 882 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 = -392.636576297 -392.637616749 -392.637616749 Force two-norm initial, final = 0.390268 5.55087e-11 Force max component initial, final = 0.373076 5.13367e-11 Final line search alpha, max atom move = 1 5.13367e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43093 | 0.43093 | 0.43093 | 0.0 | 82.73 Neigh | 0.021873 | 0.021873 | 0.021873 | 0.0 | 4.20 Comm | 0.017018 | 0.017018 | 0.017018 | 0.0 | 3.27 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.13 Other | | 0.05021 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225196 -392.61554 -392.61554 88.624591 5.532191 34.771341 225.57024 -392.61554 0 1225200 -392.61567 -392.61567 -87.203021 -183.82319 -227.6871 149.90123 -392.61567 0 1225300 -392.6161 -392.6161 2.2880543 2.5665527 4.2649184 0.03269188 -392.6161 0 1225400 -392.6161 -392.6161 -0.15578255 -0.16731966 -0.13193864 -0.16808935 -392.6161 0 1225500 -392.6161 -392.6161 -0.22057966 -0.33196466 -0.12099183 -0.20878249 -392.6161 0 1225600 -392.6161 -392.6161 -0.0041761953 -0.0091689415 -0.0033338545 -2.5790025e-05 -392.6161 0 1225700 -392.6161 -392.6161 0.00021367707 0.0029703734 -0.00062457375 -0.0017047684 -392.6161 0 1225781 -392.6161 -392.6161 -1.9718741e-05 -3.9526924e-05 -3.4574538e-05 1.494524e-05 -392.6161 0 Loop time of 0.368528 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.615537955 -392.61610482 -392.61610482 Force two-norm initial, final = 0.284824 1.1614e-07 Force max component initial, final = 0.271874 4.7648e-08 Final line search alpha, max atom move = 1 4.7648e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30651 | 0.30651 | 0.30651 | 0.0 | 83.17 Neigh | 0.012287 | 0.012287 | 0.012287 | 0.0 | 3.33 Comm | 0.012001 | 0.012001 | 0.012001 | 0.0 | 3.26 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.13 Other | | 0.03717 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225781 -392.60365 -392.60365 55.184123 6.8617219 25.258672 133.43198 -392.60365 0 1225800 -392.60383 -392.60383 12.062313 0.37883182 14.855244 20.952863 -392.60383 0 1225900 -392.60385 -392.60385 0.2921495 -0.28537671 0.60611192 0.55571328 -392.60385 0 1226000 -392.60385 -392.60385 -0.13709202 0.24194381 -0.21309948 -0.44012038 -392.60385 0 1226100 -392.60385 -392.60385 -0.033134135 -0.024443455 -0.020014387 -0.054944562 -392.60385 0 1226200 -392.60385 -392.60385 0.038527713 0.032221501 0.033846359 0.049515278 -392.60385 0 1226300 -392.60385 -392.60385 0.00049613084 8.6460496e-05 -9.90831e-05 0.0015010151 -392.60385 0 1226400 -392.60385 -392.60385 1.9455097e-06 -8.7217044e-07 -4.6637772e-06 1.1372477e-05 -392.60385 0 1226462 -392.60385 -392.60385 5.0876972e-07 -1.0434931e-05 3.171628e-06 8.7896123e-06 -392.60385 0 Loop time of 0.432317 on 1 procs for 681 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 = -392.603648862 -392.603854075 -392.603854075 Force two-norm initial, final = 0.169654 1.69743e-08 Force max component initial, final = 0.160845 1.25799e-08 Final line search alpha, max atom move = 1 1.25799e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36454 | 0.36454 | 0.36454 | 0.0 | 84.32 Neigh | 0.0092337 | 0.0092337 | 0.0092337 | 0.0 | 2.14 Comm | 0.014069 | 0.014069 | 0.014069 | 0.0 | 3.25 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.14 Other | | 0.04377 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226462 -392.60002 -392.60002 13.105894 -2.0093131 3.6327601 37.694234 -392.60002 0 1226500 -392.60004 -392.60004 -0.48324647 -0.32584906 -0.64582458 -0.47806577 -392.60004 0 1226600 -392.60004 -392.60004 0.079771329 0.06554283 -0.38900684 0.562778 -392.60004 0 1226700 -392.60004 -392.60004 -0.16082417 -0.13788778 0.037428205 -0.38201293 -392.60004 0 1226800 -392.60004 -392.60004 -0.27836865 -0.35275442 -0.13685876 -0.34549278 -392.60004 0 1226900 -392.60004 -392.60004 -0.060186709 -0.08043404 -0.064591016 -0.03553507 -392.60004 0 1227000 -392.60004 -392.60004 -0.00050492393 -0.00045291532 -0.00010981861 -0.00095203788 -392.60004 0 1227100 -392.60004 -392.60004 -0.00010565879 6.7269832e-05 -4.8752043e-05 -0.00033549416 -392.60004 0 1227149 -392.60004 -392.60004 5.5694704e-07 1.6335525e-06 -1.6859827e-06 1.7232714e-06 -392.60004 0 Loop time of 0.445729 on 1 procs for 687 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 = -392.60002348 -392.600044355 -392.600044355 Force two-norm initial, final = 0.0477039 4.22044e-09 Force max component initial, final = 0.0454425 2.07749e-09 Final line search alpha, max atom move = 1 2.07749e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37798 | 0.37798 | 0.37798 | 0.0 | 84.80 Neigh | 0.0047729 | 0.0047729 | 0.0047729 | 0.0 | 1.07 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 3.24 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.14 Other | | 0.04783 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227149 -392.60433 -392.60433 -22.797673 1.5024713 -17.066939 -52.828552 -392.60433 0 1227200 -392.60438 -392.60438 -0.90069511 -0.59269304 -4.0192037 1.9098114 -392.60438 0 1227300 -392.60438 -392.60438 -0.79598971 -0.76024535 -0.97960578 -0.64811799 -392.60438 0 1227400 -392.60438 -392.60438 -0.18238297 -0.52308712 -0.28087585 0.25681406 -392.60438 0 1227500 -392.60438 -392.60438 0.17053689 0.1329779 0.1843926 0.19424018 -392.60438 0 1227600 -392.60438 -392.60438 0.15919963 0.12336632 0.34672882 0.0075037321 -392.60438 0 1227700 -392.60438 -392.60438 -0.018251678 0.0049325693 -0.01930389 -0.040383714 -392.60438 0 1227800 -392.60438 -392.60438 -0.023052754 -0.022158677 -0.024983922 -0.022015664 -392.60438 0 1227900 -392.60438 -392.60438 -0.00024055161 0.00011840002 -0.0015534388 0.0007133839 -392.60438 0 1228000 -392.60438 -392.60438 -1.0699723e-06 -5.0679423e-06 2.4394745e-05 -2.253672e-05 -392.60438 0 1228089 -392.60438 -392.60438 5.2029475e-07 6.4445012e-07 6.8803473e-07 2.283994e-07 -392.60438 0 Loop time of 0.605582 on 1 procs for 940 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.604332681 -392.604380955 -392.604380955 Force two-norm initial, final = 0.0702509 1.76774e-09 Force max component initial, final = 0.0636891 8.29457e-10 Final line search alpha, max atom move = 1 8.29457e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51811 | 0.51811 | 0.51811 | 0.0 | 85.56 Neigh | 0.0024021 | 0.0024021 | 0.0024021 | 0.0 | 0.40 Comm | 0.019265 | 0.019265 | 0.019265 | 0.0 | 3.18 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.15 Other | | 0.06473 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228089 -392.61739 -392.61739 -62.920159 -8.2170449 -33.895541 -146.64789 -392.61739 0 1228100 -392.61763 -392.61763 36.341881 25.876823 54.199119 28.949701 -392.61763 0 1228200 -392.61768 -392.61768 -0.25937683 0.94266161 2.8855958 -4.6063879 -392.61768 0 1228300 -392.61768 -392.61768 -0.59218261 -0.56712484 -2.2903081 1.0808851 -392.61768 0 1228400 -392.61768 -392.61768 -0.86407885 -0.0557103 -1.0960358 -1.4404905 -392.61768 0 1228500 -392.61768 -392.61768 0.0028083873 0.0056059308 -0.0074678964 0.010287127 -392.61768 0 1228600 -392.61768 -392.61768 0.00011655627 3.9799813e-05 0.00058371413 -0.00027384512 -392.61768 0 1228700 -392.61768 -392.61768 7.6095408e-05 -7.1599807e-05 -6.563641e-05 0.00036552244 -392.61768 0 1228800 -392.61768 -392.61768 -1.1036933e-05 -1.1112889e-05 -1.1162993e-05 -1.0834916e-05 -392.61768 0 1228896 -392.61768 -392.61768 -1.8902619e-09 3.5941193e-09 -7.0755896e-09 -2.1893153e-09 -392.61768 0 Loop time of 0.568289 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.617388403 -392.61768209 -392.61768209 Force two-norm initial, final = 0.188694 1.12977e-11 Force max component initial, final = 0.176789 8.52895e-12 Final line search alpha, max atom move = 1 8.52895e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46825 | 0.46825 | 0.46825 | 0.0 | 82.40 Neigh | 0.019434 | 0.019434 | 0.019434 | 0.0 | 3.42 Comm | 0.019143 | 0.019143 | 0.019143 | 0.0 | 3.37 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.15 Other | | 0.06047 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228896 -392.64011 -392.64011 -87.670746 1.6317269 -38.293825 -226.35014 -392.64011 0 1228900 -392.64034 -392.64034 -271.0626 -448.3219 -237.97396 -126.89194 -392.64034 0 1229000 -392.64079 -392.64079 1.0599662 -3.3262701 6.0906186 0.41555007 -392.64079 0 1229100 -392.6408 -392.6408 -0.6516622 -0.39667625 -1.1592127 -0.39909771 -392.6408 0 1229200 -392.6408 -392.6408 -0.093669328 -0.11706032 -0.083925657 -0.080022007 -392.6408 0 1229300 -392.6408 -392.6408 0.036730112 0.037796255 0.054558383 0.017835698 -392.6408 0 1229334 -392.6408 -392.6408 7.2668554e-05 0.0007762499 -0.00053490389 -2.3340354e-05 -392.6408 0 Loop time of 0.321329 on 1 procs for 438 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.640107977 -392.640797433 -392.640797433 Force two-norm initial, final = 0.287266 1.62843e-06 Force max component initial, final = 0.272841 9.3551e-07 Final line search alpha, max atom move = 1 9.3551e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25595 | 0.25595 | 0.25595 | 0.0 | 79.65 Neigh | 0.019711 | 0.019711 | 0.019711 | 0.0 | 6.13 Comm | 0.011275 | 0.011275 | 0.011275 | 0.0 | 3.51 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.13 Other | | 0.03387 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13158 ave 13158 max 13158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13158 Ave neighs/atom = 113.431 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229334 -392.67248 -392.67248 -97.589626 37.346106 -40.62156 -289.49342 -392.67248 0 1229400 -392.67361 -392.67361 -6.825454 -8.2751727 -2.255603 -9.9455863 -392.67361 0 1229500 -392.67362 -392.67362 0.044608906 -0.64380468 0.34589774 0.43173366 -392.67362 0 1229600 -392.67362 -392.67362 -0.00094261946 0.012438426 -0.20314423 0.18787795 -392.67362 0 1229700 -392.67362 -392.67362 -5.16122e-06 -5.0266017e-07 -9.4399175e-06 -5.5410822e-06 -392.67362 0 1229794 -392.67362 -392.67362 -3.3927234e-08 -3.1883434e-08 -1.0701287e-08 -5.919698e-08 -392.67362 0 Loop time of 0.338449 on 1 procs for 460 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 = -392.672480756 -392.673622984 -392.673622984 Force two-norm initial, final = 0.368725 1.16641e-10 Force max component initial, final = 0.348895 7.13475e-11 Final line search alpha, max atom move = 1 7.13475e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27488 | 0.27488 | 0.27488 | 0.0 | 81.22 Neigh | 0.015064 | 0.015064 | 0.015064 | 0.0 | 4.45 Comm | 0.011663 | 0.011663 | 0.011663 | 0.0 | 3.45 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.13 Other | | 0.03632 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229794 -392.71324 -392.71324 -97.405338 89.912887 -43.733396 -338.39551 -392.71324 0 1229800 -392.71432 -392.71432 100.4517 68.780021 134.99003 97.585052 -392.71432 0 1229900 -392.71482 -392.71482 -3.0913224 4.610879 -1.1412145 -12.743632 -392.71482 0 1230000 -392.71482 -392.71482 -0.095460903 -0.084749539 -0.1820633 -0.019569868 -392.71482 0 1230100 -392.71482 -392.71482 -0.085964624 -0.13626733 -0.052437861 -0.069188679 -392.71482 0 1230200 -392.71482 -392.71482 -0.11467766 -0.26128393 0.0014678457 -0.084216909 -392.71482 0 1230300 -392.71482 -392.71482 0.0068556226 0.0087986001 0.012169791 -0.00040152342 -392.71482 0 1230385 -392.71482 -392.71482 4.8235149e-05 0.0006044346 0.0005587072 -0.0010184363 -392.71482 0 Loop time of 0.421094 on 1 procs for 591 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 = -392.713239246 -392.714824211 -392.714824211 Force two-norm initial, final = 0.440823 3.61534e-06 Force max component initial, final = 0.407753 1.2273e-06 Final line search alpha, max atom move = 1 1.2273e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34176 | 0.34176 | 0.34176 | 0.0 | 81.16 Neigh | 0.017939 | 0.017939 | 0.017939 | 0.0 | 4.26 Comm | 0.014301 | 0.014301 | 0.014301 | 0.0 | 3.40 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.13 Other | | 0.04642 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230385 -392.76035 -392.76035 -105.42654 116.38334 -51.079545 -381.58342 -392.76035 0 1230400 -392.76207 -392.76207 0.65926367 50.921765 -41.570475 -7.3734989 -392.76207 0 1230500 -392.7624 -392.7624 -0.46343273 -0.59885529 -1.0356517 0.24420884 -392.7624 0 1230600 -392.7624 -392.7624 0.55760301 0.94254653 1.1949079 -0.46464545 -392.7624 0 1230700 -392.7624 -392.7624 0.10062628 0.13756978 0.047728747 0.11658031 -392.7624 0 1230800 -392.7624 -392.7624 0.047272951 0.032781128 0.078627275 0.030410451 -392.7624 0 1230900 -392.7624 -392.7624 0.027131267 -0.0021278933 0.010301722 0.073219973 -392.7624 0 1231000 -392.7624 -392.7624 0.0081236234 0.0063338127 0.0024256545 0.015611403 -392.7624 0 1231100 -392.7624 -392.7624 0.00058239359 0.00084006146 5.970827e-05 0.00084741105 -392.7624 0 1231200 -392.7624 -392.7624 1.0750174e-05 1.227879e-05 1.0372322e-05 9.5994109e-06 -392.7624 0 1231300 -392.7624 -392.7624 4.4395183e-09 5.9060586e-08 2.8647511e-08 -7.4389542e-08 -392.7624 0 1231343 -392.7624 -392.7624 1.1011397e-08 -1.1540347e-08 4.1898093e-08 2.6764443e-09 -392.7624 0 Loop time of 0.66151 on 1 procs for 958 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 = -392.760349193 -392.762403588 -392.762403588 Force two-norm initial, final = 0.502201 5.53662e-11 Force max component initial, final = 0.459701 5.04676e-11 Final line search alpha, max atom move = 1 5.04676e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5392 | 0.5392 | 0.5392 | 0.0 | 81.51 Neigh | 0.028084 | 0.028084 | 0.028084 | 0.0 | 4.25 Comm | 0.023787 | 0.023787 | 0.023787 | 0.0 | 3.60 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.13 Other | | 0.06941 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231343 -392.81245 -392.81245 -136.20292 85.527372 -58.417121 -435.719 -392.81245 0 1231400 -392.81501 -392.81501 13.584193 22.197045 37.048366 -18.492833 -392.81501 0 1231500 -392.81511 -392.81511 -1.0942859 1.4547117 -0.12132053 -4.6162489 -392.81511 0 1231600 -392.81511 -392.81511 -1.2054408 -1.8832906 -1.3373717 -0.39566018 -392.81511 0 1231700 -392.81511 -392.81511 -1.5380655 -0.3558133 -0.70763501 -3.5507481 -392.81511 0 1231800 -392.81511 -392.81511 -0.067646489 0.10697453 -0.12220404 -0.18770996 -392.81511 0 1231900 -392.81511 -392.81511 -0.0046529846 -0.02693063 0.0082904402 0.0046812362 -392.81511 0 1232000 -392.81511 -392.81511 -0.0083390638 0.0067978694 -0.018304814 -0.013510246 -392.81511 0 1232100 -392.81511 -392.81511 2.5723777e-05 0.00027013046 -0.00035701643 0.0001640573 -392.81511 0 1232200 -392.81511 -392.81511 -1.0551076e-05 -7.8454203e-06 -1.4396366e-05 -9.4114433e-06 -392.81511 0 1232236 -392.81511 -392.81511 3.9582665e-07 -9.3229635e-06 7.875843e-06 2.6346004e-06 -392.81511 0 Loop time of 0.61862 on 1 procs for 893 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 = -392.812451063 -392.815109575 -392.815109575 Force two-norm initial, final = 0.559587 1.86838e-08 Force max component initial, final = 0.524805 1.12241e-08 Final line search alpha, max atom move = 1 1.12241e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49323 | 0.49323 | 0.49323 | 0.0 | 79.73 Neigh | 0.039035 | 0.039035 | 0.039035 | 0.0 | 6.31 Comm | 0.021854 | 0.021854 | 0.021854 | 0.0 | 3.53 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.13 Other | | 0.06353 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232236 -392.86845 -392.86845 -151.30991 75.267707 -60.1657 -469.03173 -392.86845 0 1232300 -392.87135 -392.87135 -16.90259 -11.778375 -10.241535 -28.687858 -392.87135 0 1232400 -392.87142 -392.87142 -0.83054785 -0.10294683 4.3389029 -6.7275996 -392.87142 0 1232500 -392.87142 -392.87142 0.14177536 0.51943316 -0.17276392 0.078656831 -392.87142 0 1232600 -392.87142 -392.87142 -0.21279849 -0.21458006 -0.19753864 -0.22627677 -392.87142 0 1232700 -392.87142 -392.87142 -0.018283285 -0.025447481 -0.016853125 -0.012549248 -392.87142 0 1232800 -392.87142 -392.87142 -0.00037535455 -3.6321475e-05 -0.00046148784 -0.00062825432 -392.87142 0 1232900 -392.87142 -392.87142 -3.4202546e-05 -9.6880029e-06 -9.4255405e-05 1.3357713e-06 -392.87142 0 1233000 -392.87142 -392.87142 -5.3635704e-08 -5.1018624e-08 -5.3745004e-08 -5.6143485e-08 -392.87142 0 1233013 -392.87142 -392.87142 5.4587023e-09 -3.9675452e-08 -1.627705e-08 7.2328609e-08 -392.87142 0 Loop time of 0.503495 on 1 procs for 777 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 = -392.868446021 -392.871419757 -392.871419757 Force two-norm initial, final = 0.597361 1.04777e-10 Force max component initial, final = 0.564779 8.71072e-11 Final line search alpha, max atom move = 1 8.71072e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40846 | 0.40846 | 0.40846 | 0.0 | 81.13 Neigh | 0.026536 | 0.026536 | 0.026536 | 0.0 | 5.27 Comm | 0.017095 | 0.017095 | 0.017095 | 0.0 | 3.40 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.13 Other | | 0.05059 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233013 -392.92432 -392.92432 -139.61996 89.1343 -54.245786 -453.74838 -392.92432 0 1233100 -392.92694 -392.92694 1.6756962 -15.800336 -12.648194 33.475618 -392.92694 0 1233200 -392.92702 -392.92702 0.19195055 0.4870153 0.3557934 -0.26695705 -392.92702 0 1233300 -392.92702 -392.92702 0.281931 -0.012199084 0.52194345 0.33604862 -392.92702 0 1233400 -392.92702 -392.92702 0.013628901 0.16908434 -0.036020982 -0.092176655 -392.92702 0 1233500 -392.92702 -392.92702 -0.0039571119 0.011659515 0.0030151547 -0.026546006 -392.92702 0 1233565 -392.92702 -392.92702 0.0002488886 -5.4335203e-05 0.00013674156 0.00066425944 -392.92702 0 Loop time of 0.382632 on 1 procs for 552 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 = -392.924318968 -392.927017031 -392.927017031 Force two-norm initial, final = 0.579935 1.02475e-06 Force max component initial, final = 0.546222 7.99783e-07 Final line search alpha, max atom move = 1 7.99783e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29921 | 0.29921 | 0.29921 | 0.0 | 78.20 Neigh | 0.031325 | 0.031325 | 0.031325 | 0.0 | 8.19 Comm | 0.01372 | 0.01372 | 0.01372 | 0.0 | 3.59 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.13 Other | | 0.0378 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233565 -392.97359 -392.97359 -109.86734 97.791063 -42.25272 -385.14037 -392.97359 0 1233600 -392.97538 -392.97538 -32.439053 -66.515624 -33.94817 3.1466356 -392.97538 0 1233700 -392.97549 -392.97549 -0.28989129 -0.5900518 -0.16241935 -0.11720273 -392.97549 0 1233800 -392.97549 -392.97549 1.1181921 1.7832661 0.47884709 1.0924631 -392.97549 0 1233900 -392.97549 -392.97549 0.23761286 0.13769449 0.21190068 0.36324341 -392.97549 0 1234000 -392.97549 -392.97549 -0.0144457 -0.024946944 0.0069188237 -0.025308979 -392.97549 0 1234100 -392.97549 -392.97549 0.0074732416 0.0013999828 0.013959956 0.0070597865 -392.97549 0 1234187 -392.97549 -392.97549 0.014546841 0.019376261 0.024885458 -0.00062119675 -392.97549 0 Loop time of 0.42392 on 1 procs for 622 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 = -392.973592114 -392.975494407 -392.975494407 Force two-norm initial, final = 0.497199 4.07895e-05 Force max component initial, final = 0.463519 2.99461e-05 Final line search alpha, max atom move = 1 2.99461e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34674 | 0.34674 | 0.34674 | 0.0 | 81.79 Neigh | 0.017109 | 0.017109 | 0.017109 | 0.0 | 4.04 Comm | 0.014433 | 0.014433 | 0.014433 | 0.0 | 3.40 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.13 Other | | 0.04496 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234187 -393.00925 -393.00925 -76.417205 71.639305 -28.666834 -272.22409 -393.00925 0 1234200 -393.01004 -393.01004 4.7730597 1.9871167 1.4621021 10.86996 -393.01004 0 1234300 -393.01016 -393.01016 -4.0954283 -3.4680719 -1.9101996 -6.9080135 -393.01016 0 1234400 -393.01019 -393.01019 -0.027079631 -0.0086469767 -0.17658627 0.10399436 -393.01019 0 1234500 -393.01019 -393.01019 -0.044383466 -0.052386247 -0.039642934 -0.041121217 -393.01019 0 1234600 -393.01019 -393.01019 0.0026030038 0.0030656117 -9.2423635e-05 0.0048358234 -393.01019 0 1234645 -393.01019 -393.01019 -0.00020159962 -0.00024180401 -0.00018821872 -0.00017477614 -393.01019 0 Loop time of 0.319904 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009245145 -393.010187772 -393.010187772 Force two-norm initial, final = 0.352192 4.63265e-07 Force max component initial, final = 0.327564 2.90873e-07 Final line search alpha, max atom move = 1 2.90873e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24714 | 0.24714 | 0.24714 | 0.0 | 77.25 Neigh | 0.028425 | 0.028425 | 0.028425 | 0.0 | 8.89 Comm | 0.011642 | 0.011642 | 0.011642 | 0.0 | 3.64 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.13 Other | | 0.03219 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234645 -393.02631 -393.02631 -37.752727 20.88468 -11.228987 -122.91387 -393.02631 0 1234700 -393.02651 -393.02651 1.9316818 1.7665223 2.4407613 1.5877618 -393.02651 0 1234800 -393.02652 -393.02652 -0.073373813 0.3636399 -0.21470225 -0.36905909 -393.02652 0 1234900 -393.02652 -393.02652 0.064204268 0.18319174 -0.26528542 0.27470648 -393.02652 0 1235000 -393.02652 -393.02652 -0.22772806 -0.22567956 -0.23181509 -0.22568953 -393.02652 0 1235100 -393.02652 -393.02652 -0.00058233292 0.0035636086 -0.0067697667 0.0014591594 -393.02652 0 1235200 -393.02652 -393.02652 -1.940092e-06 0.0001910035 2.7410396e-05 -0.00022423417 -393.02652 0 1235300 -393.02652 -393.02652 2.6692445e-06 -5.9558824e-07 4.6317079e-06 3.9716137e-06 -393.02652 0 1235343 -393.02652 -393.02652 -7.8256384e-09 4.8484502e-08 1.4589751e-08 -8.6551167e-08 -393.02652 0 Loop time of 0.41595 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026305024 -393.026519131 -393.026519131 Force two-norm initial, final = 0.156874 1.64404e-10 Force max component initial, final = 0.147884 1.0414e-10 Final line search alpha, max atom move = 1 1.0414e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34967 | 0.34967 | 0.34967 | 0.0 | 84.07 Neigh | 0.0087399 | 0.0087399 | 0.0087399 | 0.0 | 2.10 Comm | 0.013585 | 0.013585 | 0.013585 | 0.0 | 3.27 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.14 Other | | 0.04327 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235343 -393.0222 -393.0222 18.726255 -14.709463 15.00371 55.884517 -393.0222 0 1235400 -393.02226 -393.02226 -7.1872244 -11.101604 -14.337918 3.8778495 -393.02226 0 1235500 -393.02226 -393.02226 -0.85177773 -1.0876416 -1.0779478 -0.38974376 -393.02226 0 1235600 -393.02226 -393.02226 -0.46428632 -0.69331435 -0.42778074 -0.27176387 -393.02226 0 1235700 -393.02226 -393.02226 -1.8840087 -4.5567785 -1.4215361 0.32628857 -393.02226 0 1235800 -393.02227 -393.02227 -0.39719814 -0.21724958 -0.39241919 -0.58192563 -393.02227 0 1235900 -393.02227 -393.02227 -0.049963837 -0.011233542 -0.040300989 -0.09835698 -393.02227 0 1236000 -393.02227 -393.02227 -0.00055743707 0.0021319982 -0.0033728309 -0.00043147856 -393.02227 0 1236100 -393.02227 -393.02227 9.7183358e-05 8.8781751e-05 0.00014980661 5.2961713e-05 -393.02227 0 1236200 -393.02227 -393.02227 1.3164251e-09 -1.3833197e-11 -3.3876553e-10 4.301874e-09 -393.02227 0 1236276 -393.02227 -393.02227 6.1990696e-09 3.1307347e-09 3.9544357e-09 1.1512038e-08 -393.02227 0 Loop time of 0.587292 on 1 procs for 933 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 = -393.02219778 -393.022265038 -393.022265038 Force two-norm initial, final = 0.0759608 1.54877e-11 Force max component initial, final = 0.0672339 1.38497e-11 Final line search alpha, max atom move = 1 1.38497e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4975 | 0.4975 | 0.4975 | 0.0 | 84.71 Neigh | 0.0045016 | 0.0045016 | 0.0045016 | 0.0 | 0.77 Comm | 0.018772 | 0.018772 | 0.018772 | 0.0 | 3.20 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.14 Other | | 0.06552 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236276 -392.99763 -392.99763 66.707974 -61.479289 35.350384 226.25283 -392.99763 0 1236300 -392.99817 -392.99817 3.3823176 -12.952629 8.1892755 14.910307 -392.99817 0 1236400 -392.99823 -392.99823 -0.070904921 0.17174414 -0.70328758 0.31882867 -392.99823 0 1236500 -392.99823 -392.99823 0.039582591 -0.14246923 -0.03319688 0.29441389 -392.99823 0 1236600 -392.99823 -392.99823 -0.10158976 0.006417377 -0.17810556 -0.1330811 -392.99823 0 1236700 -392.99823 -392.99823 -0.011509712 -0.0032909249 -0.019058734 -0.012179478 -392.99823 0 1236800 -392.99823 -392.99823 0.000136026 0.00042701089 -0.00065804402 0.00063911114 -392.99823 0 1236900 -392.99823 -392.99823 -1.2491297e-06 -2.9658975e-06 2.3192209e-06 -3.1007124e-06 -392.99823 0 1237000 -392.99823 -392.99823 -5.2823628e-08 -4.8598233e-08 -5.0398172e-08 -5.9474479e-08 -392.99823 0 1237100 -392.99823 -392.99823 3.0299628e-09 -3.8607118e-09 6.8492306e-09 6.1013695e-09 -392.99823 0 1237105 -392.99823 -392.99823 -5.5238578e-09 -6.9848584e-09 -4.0287662e-09 -5.5579488e-09 -392.99823 0 Loop time of 0.54249 on 1 procs for 829 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.997630035 -392.998230749 -392.998230749 Force two-norm initial, final = 0.294939 1.24547e-11 Force max component initial, final = 0.272208 8.40565e-12 Final line search alpha, max atom move = 1 8.40565e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45411 | 0.45411 | 0.45411 | 0.0 | 83.71 Neigh | 0.010786 | 0.010786 | 0.010786 | 0.0 | 1.99 Comm | 0.017879 | 0.017879 | 0.017879 | 0.0 | 3.30 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.14 Other | | 0.05882 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237105 -392.95631 -392.95631 98.161621 -112.91193 44.645389 362.7514 -392.95631 0 1237200 -392.95778 -392.95778 -1.0194336 -3.1402309 -0.073294146 0.15522429 -392.95778 0 1237300 -392.9578 -392.9578 -0.519342 -0.58066388 -0.46070007 -0.51666204 -392.9578 0 1237400 -392.9578 -392.9578 0.041618774 -0.16528542 0.071650479 0.21849126 -392.9578 0 1237500 -392.9578 -392.9578 -0.015241835 -0.027181536 0.0067147703 -0.02525874 -392.9578 0 1237600 -392.9578 -392.9578 0.015536861 0.013617397 0.017864969 0.015128218 -392.9578 0 1237700 -392.9578 -392.9578 -0.00086666608 -0.0011486046 -0.00066249228 -0.00078890142 -392.9578 0 1237783 -392.9578 -392.9578 -8.5212623e-05 -0.00036566681 -0.00075504969 0.00086507863 -392.9578 0 Loop time of 0.807124 on 1 procs for 678 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 = -392.956312002 -392.957797941 -392.957797941 Force two-norm initial, final = 0.475283 1.46458e-06 Force max component initial, final = 0.436471 1.0407e-06 Final line search alpha, max atom move = 1 1.0407e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63482 | 0.63482 | 0.63482 | 0.0 | 78.65 Neigh | 0.026546 | 0.026546 | 0.026546 | 0.0 | 3.29 Comm | 0.017353 | 0.017353 | 0.017353 | 0.0 | 2.15 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.08 Other | | 0.1276 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237783 -392.9044 -392.9044 136.3567 -117.98817 58.16828 468.89 -392.9044 0 1237800 -392.90654 -392.90654 8.8553471 99.532677 -54.225269 -18.741367 -392.90654 0 1237900 -392.90681 -392.90681 13.283555 9.7619916 15.141413 14.947262 -392.90681 0 1238000 -392.90682 -392.90682 -0.25779869 -0.1701152 -0.38049674 -0.22278413 -392.90682 0 1238100 -392.90682 -392.90682 -0.16567114 -0.070141225 -0.19506112 -0.23181109 -392.90682 0 1238200 -392.90682 -392.90682 0.062316913 0.48669107 -0.31381322 0.014072886 -392.90682 0 1238300 -392.90682 -392.90682 0.002833329 0.0050460451 0.001729908 0.0017240338 -392.90682 0 1238400 -392.90682 -392.90682 -0.00059265791 -0.00062723173 -0.0010606392 -9.0102851e-05 -392.90682 0 1238484 -392.90682 -392.90682 -0.00013521539 -0.00020508849 -0.0001795986 -2.0959081e-05 -392.90682 0 Loop time of 0.689546 on 1 procs for 701 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.904396594 -392.906818102 -392.906818102 Force two-norm initial, final = 0.605392 3.92956e-07 Force max component initial, final = 0.564258 2.46915e-07 Final line search alpha, max atom move = 1 2.46915e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57873 | 0.57873 | 0.57873 | 0.0 | 83.93 Neigh | 0.032995 | 0.032995 | 0.032995 | 0.0 | 4.78 Comm | 0.01572 | 0.01572 | 0.01572 | 0.0 | 2.28 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.09 Other | | 0.06133 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238484 -392.84903 -392.84903 165.86951 -100.43019 68.71304 529.32569 -392.84903 0 1238500 -392.85154 -392.85154 -42.187163 -133.76499 -53.108045 60.311546 -392.85154 0 1238600 -392.85204 -392.85204 0.93224045 0.63891638 1.1548295 1.0029755 -392.85204 0 1238700 -392.85205 -392.85205 -0.88207172 -1.2277222 -0.61812005 -0.80037285 -392.85205 0 1238800 -392.85205 -392.85205 -0.41501556 -0.63360928 -0.47844006 -0.13299736 -392.85205 0 1238900 -392.85205 -392.85205 -0.46544165 -0.0012555582 -1.1414928 -0.25357664 -392.85205 0 1239000 -392.85205 -392.85205 -0.00049301297 0.00069082442 -0.0037623322 0.0015924689 -392.85205 0 1239100 -392.85205 -392.85205 -0.00062445936 -0.0012071151 -0.00026853537 -0.00039772763 -392.85205 0 1239200 -392.85205 -392.85205 -8.9955988e-09 -1.2141967e-05 1.1861304e-05 2.5367622e-07 -392.85205 0 1239300 -392.85205 -392.85205 3.9445811e-08 3.919923e-08 3.8931745e-08 4.0206459e-08 -392.85205 0 1239310 -392.85205 -392.85205 -4.935336e-08 -7.5781298e-08 -3.6401355e-08 -3.5877428e-08 -392.85205 0 Loop time of 0.653709 on 1 procs for 826 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 = -392.849025355 -392.85205105 -392.85205105 Force two-norm initial, final = 0.675315 1.10565e-10 Force max component initial, final = 0.637114 9.12573e-11 Final line search alpha, max atom move = 1 9.12573e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53632 | 0.53632 | 0.53632 | 0.0 | 82.04 Neigh | 0.029292 | 0.029292 | 0.029292 | 0.0 | 4.48 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 3.23 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.13 Other | | 0.06594 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239310 -392.88706 -392.88706 -107.93098 -39.978922 22.856669 -306.67068 -392.88706 0 1239400 -392.88821 -392.88821 -5.9020185 -2.5134335 -2.6228293 -12.569793 -392.88821 0 1239500 -392.88821 -392.88821 1.3277619 0.26753832 2.2060429 1.5097045 -392.88821 0 1239600 -392.88821 -392.88821 0.0069220874 -0.076378727 0.04950503 0.04763996 -392.88821 0 1239700 -392.88821 -392.88821 -0.0022434351 -0.0025057932 -0.0024215933 -0.0018029187 -392.88821 0 1239800 -392.88821 -392.88821 -7.5207121e-06 -4.8085286e-06 -5.4748572e-06 -1.227875e-05 -392.88821 0 1239900 -392.88821 -392.88821 -1.0199785e-07 -4.0943458e-07 3.1901709e-07 -2.1557606e-07 -392.88821 0 1239987 -392.88821 -392.88821 -7.6833424e-10 -1.4899157e-10 -3.28494e-09 1.1289289e-09 -392.88821 0 Loop time of 0.911124 on 1 procs for 677 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 = -392.8870566 -392.888212436 -392.888212436 Force two-norm initial, final = 0.38683 1.08027e-11 Force max component initial, final = 0.369214 3.95389e-12 Final line search alpha, max atom move = 1 3.95389e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80694 | 0.80694 | 0.80694 | 0.0 | 88.57 Neigh | 0.016218 | 0.016218 | 0.016218 | 0.0 | 1.78 Comm | 0.027272 | 0.027272 | 0.027272 | 0.0 | 2.99 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.07 Other | | 0.05996 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239987 -392.83439 -392.83439 162.60942 -99.606269 82.229138 505.20538 -392.83439 0 1240000 -392.83664 -392.83664 -26.237584 -36.426979 -31.875838 -10.409935 -392.83664 0 1240100 -392.83712 -392.83712 -12.900624 -5.2564986 -18.443467 -15.001907 -392.83712 0 1240200 -392.83713 -392.83713 1.4780672 0.18630401 2.7128748 1.5350229 -392.83713 0 1240300 -392.83713 -392.83713 -0.53261597 -1.7151361 0.38597713 -0.26868897 -392.83713 0 1240387 -392.83714 -392.83714 -0.033541577 -0.026855371 -0.034323895 -0.039445467 -392.83714 0 Loop time of 0.623066 on 1 procs for 400 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 = -392.834390477 -392.83713512 -392.83713512 Force two-norm initial, final = 0.647882 9.03707e-05 Force max component initial, final = 0.608133 4.74749e-05 Final line search alpha, max atom move = 1 4.74749e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45417 | 0.45417 | 0.45417 | 0.0 | 72.89 Neigh | 0.10203 | 0.10203 | 0.10203 | 0.0 | 16.38 Comm | 0.011625 | 0.011625 | 0.011625 | 0.0 | 1.87 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.07 Other | | 0.05473 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240387 -392.78715 -392.78715 147.43998 -113.84962 80.100383 476.06919 -392.78715 0 1240400 -392.78911 -392.78911 22.338279 41.172779 58.01194 -32.169881 -392.78911 0 1240500 -392.78954 -392.78954 0.15789437 0.2393975 2.022723 -1.7884374 -392.78954 0 1240600 -392.78954 -392.78954 0.080296017 0.26006086 -0.048660221 0.029487411 -392.78954 0 1240700 -392.78954 -392.78954 -0.062688297 -0.10689399 -0.070346305 -0.0108246 -392.78954 0 1240800 -392.78954 -392.78954 7.1296689e-05 0.0017748763 -0.0022062523 0.000645266 -392.78954 0 1240900 -392.78954 -392.78954 4.9437636e-05 4.4257804e-05 4.3733049e-05 6.0322056e-05 -392.78954 0 1241000 -392.78954 -392.78954 5.2442794e-08 1.4839715e-06 -1.4357351e-06 1.0909195e-07 -392.78954 0 1241100 -392.78954 -392.78954 2.0339413e-09 3.2502393e-09 3.2045501e-09 -3.5296542e-10 -392.78954 0 1241106 -392.78954 -392.78954 4.0862417e-08 4.5746313e-08 2.0637544e-08 5.6203394e-08 -392.78954 0 Loop time of 0.922675 on 1 procs for 719 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 = -392.787146215 -392.789541536 -392.789541536 Force two-norm initial, final = 0.615536 9.12585e-11 Force max component initial, final = 0.573206 6.76617e-11 Final line search alpha, max atom move = 1 6.76617e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.706 | 0.706 | 0.706 | 0.0 | 76.52 Neigh | 0.018152 | 0.018152 | 0.018152 | 0.0 | 1.97 Comm | 0.063171 | 0.063171 | 0.063171 | 0.0 | 6.85 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.07 Other | | 0.1346 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241106 -392.74541 -392.74541 132.71394 -91.514461 73.506473 416.14981 -392.74541 0 1241200 -392.74725 -392.74725 1.4712535 1.877055 1.4318738 1.1048316 -392.74725 0 1241300 -392.74725 -392.74725 0.066082153 -0.11416823 0.13198217 0.18043252 -392.74725 0 1241400 -392.74725 -392.74725 0.0016402673 0.0020902638 0.0094273458 -0.0065968076 -392.74725 0 1241500 -392.74725 -392.74725 0.00064696421 0.00094112759 0.0014590368 -0.0004592718 -392.74725 0 1241600 -392.74725 -392.74725 1.6682231e-07 1.0102733e-06 7.5812165e-08 -5.8561853e-07 -392.74725 0 1241668 -392.74725 -392.74725 -3.0636792e-09 3.2624099e-09 -1.8686946e-08 6.2334991e-09 -392.74725 0 Loop time of 0.396175 on 1 procs for 562 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 = -392.745407165 -392.747250607 -392.747250607 Force two-norm initial, final = 0.537171 3.31816e-11 Force max component initial, final = 0.501179 2.25086e-11 Final line search alpha, max atom move = 1 2.25086e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31811 | 0.31811 | 0.31811 | 0.0 | 80.29 Neigh | 0.01748 | 0.01748 | 0.01748 | 0.0 | 4.41 Comm | 0.022287 | 0.022287 | 0.022287 | 0.0 | 5.63 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.13 Other | | 0.03767 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241668 -392.71078 -392.71078 120.5128 -46.768397 65.763342 342.54344 -392.71078 0 1241700 -392.71198 -392.71198 15.697568 15.324559 11.115287 20.652857 -392.71198 0 1241800 -392.71207 -392.71207 -0.12872286 0.20284952 -0.35793109 -0.231087 -392.71207 0 1241900 -392.71207 -392.71207 -0.34049462 -0.11410294 -0.026263677 -0.88111726 -392.71207 0 1242000 -392.71207 -392.71207 -0.089987324 -0.19076013 0.20266849 -0.28187033 -392.71207 0 1242100 -392.71207 -392.71207 0.00023492153 0.0070960383 -0.017308796 0.010917522 -392.71207 0 1242200 -392.71207 -392.71207 -0.00072156778 -0.0022579405 -0.00035457024 0.00044780738 -392.71207 0 1242300 -392.71207 -392.71207 -0.00011212895 0.00012384653 0.0010449298 -0.0015051631 -392.71207 0 1242332 -392.71207 -392.71207 -4.2737014e-06 -2.7991951e-05 1.4529117e-05 6.4172913e-07 -392.71207 0 Loop time of 0.757173 on 1 procs for 664 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 = -392.710781454 -392.71207306 -392.71207306 Force two-norm initial, final = 0.438255 1.28457e-07 Force max component initial, final = 0.41262 3.37279e-08 Final line search alpha, max atom move = 1 3.37279e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66609 | 0.66609 | 0.66609 | 0.0 | 87.97 Neigh | 0.01404 | 0.01404 | 0.01404 | 0.0 | 1.85 Comm | 0.03111 | 0.03111 | 0.03111 | 0.0 | 4.11 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.08 Other | | 0.04524 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242332 -392.68468 -392.68468 105.93233 -5.2942093 57.945988 265.14522 -392.68468 0 1242400 -392.68546 -392.68546 -1.4432375 -1.8350324 -3.4282229 0.93354276 -392.68546 0 1242500 -392.68548 -392.68548 -0.12003992 -0.12782578 -0.070991153 -0.16130284 -392.68548 0 1242600 -392.68548 -392.68548 -0.023480809 -0.0099122441 -0.088766352 0.02823617 -392.68548 0 1242700 -392.68548 -392.68548 -6.4449221e-05 0.0021694654 -0.0048515732 0.0024887602 -392.68548 0 1242800 -392.68548 -392.68548 -4.3572799e-09 -8.3914402e-06 7.5575224e-06 8.2084596e-07 -392.68548 0 1242894 -392.68548 -392.68548 1.9138798e-09 9.9298151e-09 1.0940341e-08 -1.5128517e-08 -392.68548 0 Loop time of 0.465258 on 1 procs for 562 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 = -392.684681446 -392.685483347 -392.685483347 Force two-norm initial, final = 0.338506 3.36931e-11 Force max component initial, final = 0.31945 1.82268e-11 Final line search alpha, max atom move = 1 1.82268e-11 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36494 | 0.36494 | 0.36494 | 0.0 | 78.44 Neigh | 0.020326 | 0.020326 | 0.020326 | 0.0 | 4.37 Comm | 0.028588 | 0.028588 | 0.028588 | 0.0 | 6.14 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.11 Other | | 0.05079 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242894 -392.66769 -392.66769 76.186024 8.3656831 44.354221 175.83817 -392.66769 0 1242900 -392.66794 -392.66794 6.0328647 14.733499 -21.023446 24.388541 -392.66794 0 1243000 -392.66806 -392.66806 0.35751236 0.18679936 0.14730684 0.73843087 -392.66806 0 1243100 -392.66806 -392.66806 0.030623161 0.327755 -0.27697057 0.041085044 -392.66806 0 1243200 -392.66806 -392.66806 0.011228425 0.022828013 -0.00041926928 0.011276533 -392.66806 0 1243238 -392.66806 -392.66806 0.012249579 0.0096993298 0.018105404 0.0089440039 -392.66806 0 Loop time of 0.469172 on 1 procs for 344 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 = -392.667688853 -392.66805957 -392.66805957 Force two-norm initial, final = 0.226526 2.79504e-05 Force max component initial, final = 0.211888 2.18198e-05 Final line search alpha, max atom move = 1 2.18198e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38232 | 0.38232 | 0.38232 | 0.0 | 81.49 Neigh | 0.03949 | 0.03949 | 0.03949 | 0.0 | 8.42 Comm | 0.008604 | 0.008604 | 0.008604 | 0.0 | 1.83 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.08 Other | | 0.03834 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243238 -392.65952 -392.65952 31.561242 -1.2567236 20.573143 75.367307 -392.65952 0 1243300 -392.6596 -392.6596 0.86464441 0.79445406 0.68677444 1.1127047 -392.6596 0 1243400 -392.6596 -392.6596 0.18080496 0.39808054 0.22972207 -0.085387732 -392.6596 0 1243500 -392.6596 -392.6596 0.11501743 -0.013568524 0.19267907 0.16594175 -392.6596 0 1243600 -392.6596 -392.6596 0.0027878032 0.013691128 -0.010859007 0.0055312888 -392.6596 0 1243700 -392.6596 -392.6596 0.0044402405 0.002239951 0.0020936136 0.0089871568 -392.6596 0 1243800 -392.6596 -392.6596 1.2509874e-05 6.5503726e-06 2.3873374e-05 7.1058751e-06 -392.6596 0 1243900 -392.6596 -392.6596 -8.0760937e-09 -1.6190556e-08 -4.123429e-09 -3.9142957e-09 -392.6596 0 1243953 -392.6596 -392.6596 4.1493049e-09 3.5251369e-09 6.0593869e-09 2.8633909e-09 -392.6596 0 Loop time of 0.507126 on 1 procs for 715 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 = -392.659520044 -392.659601183 -392.659601183 Force two-norm initial, final = 0.0980579 1.14083e-11 Force max component initial, final = 0.0908301 7.3029e-12 Final line search alpha, max atom move = 1 7.3029e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43043 | 0.43043 | 0.43043 | 0.0 | 84.88 Neigh | 0.0038507 | 0.0038507 | 0.0038507 | 0.0 | 0.76 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 3.21 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.14 Other | | 0.05574 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243953 -392.6599 -392.6599 -9.4800047 0.68293354 -7.7227771 -21.400171 -392.6599 0 1244000 -392.65991 -392.65991 -3.6177409 -6.9454727 -1.5500804 -2.3576695 -392.65991 0 1244100 -392.65991 -392.65991 0.14318496 -0.10590097 -0.01529446 0.55075031 -392.65991 0 1244200 -392.65991 -392.65991 0.092170343 0.15119339 0.043827877 0.081489763 -392.65991 0 1244300 -392.65991 -392.65991 0.25886315 0.025137245 0.45338929 0.29806292 -392.65991 0 1244400 -392.65991 -392.65991 0.0033896635 -0.01730557 0.0025942459 0.024880315 -392.65991 0 1244445 -392.65991 -392.65991 -0.00026613873 -0.00067879397 -0.00028478432 0.0001651621 -392.65991 0 Loop time of 0.656346 on 1 procs for 492 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 = -392.659898598 -392.659910712 -392.659910712 Force two-norm initial, final = 0.0292544 2.02936e-06 Force max component initial, final = 0.0257922 8.18087e-07 Final line search alpha, max atom move = 1 8.18087e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55892 | 0.55892 | 0.55892 | 0.0 | 85.16 Neigh | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 0.26 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 1.65 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.08 Other | | 0.08422 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244445 -392.66894 -392.66894 -50.454951 -3.8181254 -35.185555 -112.36117 -392.66894 0 1244500 -392.6691 -392.6691 -1.2705874 -1.2029835 -1.1058022 -1.5029764 -392.6691 0 1244600 -392.66911 -392.66911 0.011670204 0.044872821 0.04373459 -0.053596797 -392.66911 0 1244700 -392.66911 -392.66911 -0.0013283644 0.00048349535 -0.0022158094 -0.0022527793 -392.66911 0 1244800 -392.66911 -392.66911 -6.6575147e-05 -4.4753776e-05 -7.3087685e-05 -8.1883981e-05 -392.66911 0 1244900 -392.66911 -392.66911 4.4414201e-09 8.7417013e-09 1.7787319e-09 2.8038271e-09 -392.66911 0 1244923 -392.66911 -392.66911 1.8216617e-09 -3.2271326e-09 -9.0273692e-09 1.7719487e-08 -392.66911 0 Loop time of 0.337321 on 1 procs for 478 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.668944978 -392.669109253 -392.669109253 Force two-norm initial, final = 0.146912 2.90175e-11 Force max component initial, final = 0.135419 2.13557e-11 Final line search alpha, max atom move = 1 2.13557e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28141 | 0.28141 | 0.28141 | 0.0 | 83.42 Neigh | 0.0081055 | 0.0081055 | 0.0081055 | 0.0 | 2.40 Comm | 0.011071 | 0.011071 | 0.011071 | 0.0 | 3.28 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.13 Other | | 0.03619 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244923 -392.68712 -392.68712 -84.172284 -7.1743311 -52.051687 -193.29084 -392.68712 0 1245000 -392.68761 -392.68761 -2.6809021 -3.6211335 2.6441855 -7.0657584 -392.68761 0 1245100 -392.68761 -392.68761 0.27571107 0.58551203 0.96856024 -0.72693908 -392.68761 0 1245200 -392.68761 -392.68761 0.99753029 1.2525472 0.48893064 1.2511131 -392.68761 0 1245300 -392.68762 -392.68762 0.0072958838 -0.62144846 0.14308624 0.50024988 -392.68762 0 1245400 -392.68762 -392.68762 0.048914503 0.11628432 0.077990931 -0.047531737 -392.68762 0 1245500 -392.68762 -392.68762 0.0022272537 0.0011027925 0.00084667028 0.0047322983 -392.68762 0 1245600 -392.68762 -392.68762 -0.00050578172 -0.00074001778 0.00016641347 -0.00094374087 -392.68762 0 1245699 -392.68762 -392.68762 3.9296933e-09 3.3741091e-09 7.1655044e-09 1.2494665e-09 -392.68762 0 Loop time of 0.899764 on 1 procs for 776 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 = -392.687118283 -392.687615149 -392.687615149 Force two-norm initial, final = 0.250207 1.04658e-10 Force max component initial, final = 0.232936 1.69356e-11 Final line search alpha, max atom move = 0.5 8.46782e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71092 | 0.71092 | 0.71092 | 0.0 | 79.01 Neigh | 0.026788 | 0.026788 | 0.026788 | 0.0 | 2.98 Comm | 0.035075 | 0.035075 | 0.035075 | 0.0 | 3.90 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.09 Other | | 0.126 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245699 -392.71461 -392.71461 -101.24497 16.0153 -60.032895 -259.71732 -392.71461 0 1245700 -392.71464 -392.71464 62.642074 114.08908 74.007655 -0.17051771 -392.71464 0 1245800 -392.71551 -392.71551 -4.2334465 -0.09140766 -12.908451 0.29951865 -392.71551 0 1245900 -392.71552 -392.71552 -0.69880248 -1.2178619 0.15810209 -1.0366477 -392.71552 0 1246000 -392.71552 -392.71552 -0.49054973 -0.71690004 -0.51391255 -0.2408366 -392.71552 0 1246100 -392.71552 -392.71552 -0.021282246 0.015688339 -0.075051126 -0.0044839513 -392.71552 0 1246200 -392.71552 -392.71552 -0.0014934056 -0.0019150084 0.00010148194 -0.0026666903 -392.71552 0 1246300 -392.71552 -392.71552 -0.00071918421 -0.00058883822 -0.0012169543 -0.00035176009 -392.71552 0 1246400 -392.71552 -392.71552 -0.00033560454 -0.00017814285 -0.00019642478 -0.000632246 -392.71552 0 1246500 -392.71552 -392.71552 -4.4177163e-08 -4.5977087e-08 -5.1691303e-08 -3.48631e-08 -392.71552 0 1246537 -392.71552 -392.71552 4.5473833e-09 2.5081741e-09 8.5201807e-09 2.6137951e-09 -392.71552 0 Loop time of 0.837132 on 1 procs for 838 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 = -392.714605058 -392.715521678 -392.715521678 Force two-norm initial, final = 0.333955 3.27574e-11 Force max component initial, final = 0.31294 1.02645e-11 Final line search alpha, max atom move = 1 1.02645e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7102 | 0.7102 | 0.7102 | 0.0 | 84.84 Neigh | 0.038558 | 0.038558 | 0.038558 | 0.0 | 4.61 Comm | 0.021604 | 0.021604 | 0.021604 | 0.0 | 2.58 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.10 Other | | 0.06573 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13173 ave 13173 max 13173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13173 Ave neighs/atom = 113.56 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246537 -392.75057 -392.75057 -103.90987 62.514182 -64.245882 -309.9979 -392.75057 0 1246600 -392.75188 -392.75188 0.0014561588 -3.6772979 -2.8383613 6.5200277 -392.75188 0 1246700 -392.7519 -392.7519 -1.620746 -1.2524724 -2.6071454 -1.0026202 -392.7519 0 1246800 -392.7519 -392.7519 0.45749316 0.29072314 0.98031651 0.10143982 -392.7519 0 1246900 -392.7519 -392.7519 -0.047933894 -0.020427627 -0.066526503 -0.056847552 -392.7519 0 1247000 -392.7519 -392.7519 -0.05409729 0.013473989 -0.1071988 -0.068567061 -392.7519 0 1247100 -392.7519 -392.7519 -0.021999998 -0.030581446 -0.014315803 -0.021102745 -392.7519 0 1247200 -392.7519 -392.7519 -0.0082779669 -0.0059001482 -0.0099130361 -0.0090207164 -392.7519 0 1247300 -392.7519 -392.7519 0.0001530454 -0.00027253103 0.0073585316 -0.0066268644 -392.7519 0 1247388 -392.7519 -392.7519 4.3500203e-07 2.9635545e-07 -5.2067653e-08 1.0607183e-06 -392.7519 0 Loop time of 0.612239 on 1 procs for 851 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 = -392.750570281 -392.751903387 -392.751903387 Force two-norm initial, final = 0.40338 1.91557e-08 Force max component initial, final = 0.373455 5.20011e-09 Final line search alpha, max atom move = 1 5.20011e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49053 | 0.49053 | 0.49053 | 0.0 | 80.12 Neigh | 0.039304 | 0.039304 | 0.039304 | 0.0 | 6.42 Comm | 0.019848 | 0.019848 | 0.019848 | 0.0 | 3.24 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.14 Other | | 0.06157 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247388 -392.79323 -392.79323 -104.82614 103.08136 -69.703801 -347.85596 -392.79323 0 1247400 -392.79465 -392.79465 -21.278568 -2.4935237 33.67304 -95.015219 -392.79465 0 1247500 -392.79493 -392.79493 -8.4549678 -6.7705357 -9.5023411 -9.0920267 -392.79493 0 1247600 -392.79494 -392.79494 0.082259982 -0.26374847 0.24171528 0.26881314 -392.79494 0 1247700 -392.79494 -392.79494 -0.25289103 -0.79934558 0.21440403 -0.17373153 -392.79494 0 1247800 -392.79494 -392.79494 -0.016233968 -0.48465686 0.04862462 0.38733034 -392.79494 0 1247900 -392.79494 -392.79494 -0.0089504169 -0.013432877 -0.0056333566 -0.0077850171 -392.79494 0 1248000 -392.79494 -392.79494 -0.00011109443 0.00021549726 0.0048594157 -0.0054081963 -392.79494 0 1248100 -392.79494 -392.79494 7.1165589e-06 2.9657171e-05 -1.5534539e-05 7.2270453e-06 -392.79494 0 1248200 -392.79494 -392.79494 -3.3822707e-08 -7.3163365e-09 -1.2602724e-07 3.1875456e-08 -392.79494 0 1248214 -392.79494 -392.79494 1.1543501e-09 2.1351602e-09 2.281973e-09 -9.5408285e-10 -392.79494 0 Loop time of 0.955417 on 1 procs for 826 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.793226678 -392.794943497 -392.794943497 Force two-norm initial, final = 0.461387 6.00412e-12 Force max component initial, final = 0.418981 2.74818e-12 Final line search alpha, max atom move = 1 2.74818e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81552 | 0.81552 | 0.81552 | 0.0 | 85.36 Neigh | 0.029506 | 0.029506 | 0.029506 | 0.0 | 3.09 Comm | 0.035609 | 0.035609 | 0.035609 | 0.0 | 3.73 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.09 Other | | 0.07372 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248214 -392.84048 -392.84048 -116.02672 109.82353 -73.862575 -384.04112 -392.84048 0 1248300 -392.84258 -392.84258 6.7639458 9.46391 7.3321339 3.4957934 -392.84258 0 1248400 -392.84259 -392.84259 -1.6816484 -2.5588319 -2.0333867 -0.45272683 -392.84259 0 1248500 -392.84259 -392.84259 0.33676426 0.031361201 0.2106174 0.76831416 -392.84259 0 1248560 -392.84259 -392.84259 -0.017741881 -0.022087516 -0.042527387 0.011389261 -392.84259 0 Loop time of 0.497732 on 1 procs for 346 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.840479657 -392.842590119 -392.842590119 Force two-norm initial, final = 0.507201 9.30118e-05 Force max component initial, final = 0.462471 5.12046e-05 Final line search alpha, max atom move = 1 5.12046e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42734 | 0.42734 | 0.42734 | 0.0 | 85.86 Neigh | 0.033633 | 0.033633 | 0.033633 | 0.0 | 6.76 Comm | 0.012841 | 0.012841 | 0.012841 | 0.0 | 2.58 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.06 Other | | 0.02358 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248560 -392.89073 -392.89073 -132.10189 92.975609 -74.265207 -415.01608 -392.89073 0 1248600 -392.89298 -392.89298 4.8052392 4.4638374 7.1588092 2.7930711 -392.89298 0 1248700 -392.89312 -392.89312 -0.1396357 -2.0544176 0.39253071 1.2429798 -392.89312 0 1248800 -392.89313 -392.89313 -0.98568591 -2.9359772 0.03953834 -0.060618894 -392.89313 0 1248900 -392.89313 -392.89313 -0.32161613 -1.2918104 -0.45331164 0.78027362 -392.89313 0 1249000 -392.89313 -392.89313 0.0034336613 -0.0070054512 -0.042763571 0.060070006 -392.89313 0 1249100 -392.89313 -392.89313 0.0012800131 0.001404856 0.00088412121 0.001551062 -392.89313 0 1249200 -392.89313 -392.89313 1.6291805e-06 1.8892614e-06 4.4110208e-06 -1.4127407e-06 -392.89313 0 1249300 -392.89313 -392.89313 -2.9952467e-08 -1.0284487e-07 5.6159645e-08 -4.3172173e-08 -392.89313 0 1249361 -392.89313 -392.89313 6.7679495e-08 9.110545e-08 3.8058329e-08 7.3874707e-08 -392.89313 0 Loop time of 1.29235 on 1 procs for 801 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 = -392.890726888 -392.893125687 -392.893125687 Force two-norm initial, final = 0.538673 1.48697e-10 Force max component initial, final = 0.499659 1.09637e-10 Final line search alpha, max atom move = 1 1.09637e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 82.84 Neigh | 0.041905 | 0.041905 | 0.041905 | 0.0 | 3.24 Comm | 0.066315 | 0.066315 | 0.066315 | 0.0 | 5.13 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.017059 | 0.017059 | 0.017059 | 0.0 | 1.32 Other | | 0.0963 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249361 -392.9406 -392.9406 -117.66265 114.3913 -67.59229 -399.78697 -392.9406 0 1249400 -392.94263 -392.94263 4.7721503 11.209344 12.423557 -9.3164506 -392.94263 0 1249500 -392.94275 -392.94275 12.109276 12.329927 17.160677 6.8372239 -392.94275 0 1249600 -392.94275 -392.94275 -0.92379851 -0.64880521 -1.1668783 -0.95571202 -392.94275 0 1249700 -392.94275 -392.94275 -0.01880321 -0.085148498 0.032588965 -0.0038500963 -392.94275 0 1249800 -392.94275 -392.94275 0.032626579 0.017844592 0.055265765 0.024769379 -392.94275 0 1249900 -392.94275 -392.94275 0.00056578095 0.0014437619 0.00074404044 -0.00049045944 -392.94275 0 1250000 -392.94275 -392.94275 4.8149858e-06 5.8075367e-06 2.0259353e-05 -1.1621932e-05 -392.94275 0 1250100 -392.94275 -392.94275 -1.7226548e-08 -2.1985614e-08 -2.4797868e-08 -4.8961611e-09 -392.94275 0 1250101 -392.94275 -392.94275 2.3859334e-08 9.6673838e-09 3.3863431e-09 5.8524275e-08 -392.94275 0 Loop time of 1.19529 on 1 procs for 740 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 = -392.940599995 -392.942754863 -392.942754863 Force two-norm initial, final = 0.524291 7.7162e-11 Force max component initial, final = 0.481206 7.04556e-11 Final line search alpha, max atom move = 1 7.04556e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94336 | 0.94336 | 0.94336 | 0.0 | 78.92 Neigh | 0.060024 | 0.060024 | 0.060024 | 0.0 | 5.02 Comm | 0.052454 | 0.052454 | 0.052454 | 0.0 | 4.39 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.07 Other | | 0.1385 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13187 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13187 Ave neighs/atom = 113.681 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250101 -392.98392 -392.98392 -86.019859 131.65308 -56.269533 -333.44312 -392.98392 0 1250200 -392.98538 -392.98538 -0.84595498 4.1178768 -1.5653303 -5.0904114 -392.98538 0 1250300 -392.98539 -392.98539 -0.060048789 -1.0593073 -0.27282608 1.151987 -392.98539 0 1250400 -392.98539 -392.98539 0.24348658 0.31467016 0.61294883 -0.19715925 -392.98539 0 1250500 -392.98539 -392.98539 -0.15541304 -0.15716499 -0.14551373 -0.1635604 -392.98539 0 1250600 -392.98539 -392.98539 -0.00018604549 -9.1936944e-05 -0.00029392855 -0.00017227098 -392.98539 0 1250686 -392.98539 -392.98539 -1.0411044e-05 -1.5841341e-05 -4.4238056e-06 -1.0967985e-05 -392.98539 0 Loop time of 0.68029 on 1 procs for 585 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.983918905 -392.985386652 -392.985386652 Force two-norm initial, final = 0.450314 2.40872e-08 Force max component initial, final = 0.401266 1.90556e-08 Final line search alpha, max atom move = 1 1.90556e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55331 | 0.55331 | 0.55331 | 0.0 | 81.33 Neigh | 0.060406 | 0.060406 | 0.060406 | 0.0 | 8.88 Comm | 0.016228 | 0.016228 | 0.016228 | 0.0 | 2.39 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.09 Other | | 0.04963 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250686 -393.014 -393.014 -55.579622 107.37762 -47.862743 -226.25374 -393.014 0 1250700 -393.01453 -393.01453 -49.280153 -21.372635 -49.871429 -76.596396 -393.01453 0 1250800 -393.01467 -393.01467 0.26725336 -1.142608 3.0306863 -1.0863182 -393.01467 0 1250900 -393.01467 -393.01467 -0.80772625 -1.2860631 -0.93256991 -0.20454574 -393.01467 0 1251000 -393.01467 -393.01467 -1.2295099 -1.1805606 -0.56244993 -1.9455194 -393.01467 0 1251100 -393.01467 -393.01467 -0.011009072 -0.056195131 0.013341893 0.0098260237 -393.01467 0 1251200 -393.01467 -393.01467 0.00062786702 0.0024240324 0.011106491 -0.011646922 -393.01467 0 1251300 -393.01467 -393.01467 0.012374679 0.016898741 0.0040607729 0.016164524 -393.01467 0 1251400 -393.01467 -393.01467 0.00055702868 0.00068814189 0.00018683109 0.00079611306 -393.01467 0 1251500 -393.01467 -393.01467 3.7232377e-08 -1.5336137e-08 7.2166503e-08 5.4866765e-08 -393.01467 0 1251505 -393.01467 -393.01467 -2.4191427e-09 1.1583488e-08 -1.5493968e-08 -3.346948e-09 -393.01467 0 Loop time of 1.31082 on 1 procs for 819 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 = -393.013999913 -393.014670224 -393.014670224 Force two-norm initial, final = 0.315725 3.00783e-11 Force max component initial, final = 0.272234 1.86425e-11 Final line search alpha, max atom move = 1 1.86425e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0872 | 1.0872 | 1.0872 | 0.0 | 82.94 Neigh | 0.027588 | 0.027588 | 0.027588 | 0.0 | 2.10 Comm | 0.093246 | 0.093246 | 0.093246 | 0.0 | 7.11 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.07 Other | | 0.1017 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251505 -393.02593 -393.02593 -24.67316 51.658275 -39.49204 -86.185715 -393.02593 0 1251600 -393.02604 -393.02604 0.039936849 -3.4385158 -1.4239005 4.9822269 -393.02604 0 1251700 -393.02604 -393.02604 0.93578456 1.5601336 0.89696489 0.35025523 -393.02604 0 1251800 -393.02604 -393.02604 -0.54518634 -0.7297143 0.55748117 -1.4633259 -393.02604 0 1251900 -393.02604 -393.02604 0.0011907217 0.0076597258 0.011850039 -0.0159376 -393.02604 0 1252000 -393.02604 -393.02604 -0.00037434609 -0.00038401029 -0.00031842426 -0.00042060371 -393.02604 0 1252022 -393.02604 -393.02604 -2.1874609e-05 -0.00013718224 9.3497902e-05 -2.1939484e-05 -393.02604 0 Loop time of 0.67628 on 1 procs for 517 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 = -393.025928375 -393.026044354 -393.026044354 Force two-norm initial, final = 0.133524 2.85587e-07 Force max component initial, final = 0.103691 1.65023e-07 Final line search alpha, max atom move = 1 1.65023e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53477 | 0.53477 | 0.53477 | 0.0 | 79.07 Neigh | 0.0063126 | 0.0063126 | 0.0063126 | 0.0 | 0.93 Comm | 0.010819 | 0.010819 | 0.010819 | 0.0 | 1.60 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.07 Other | | 0.1238 | | | 18.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13218 Ave neighs/atom = 113.948 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252022 -393.01696 -393.01696 27.680796 13.786808 -16.703094 85.958675 -393.01696 0 1252100 -393.01709 -393.01709 -1.2291881 -5.8674862 -10.491091 12.671013 -393.01709 0 1252200 -393.01709 -393.01709 -1.1962266 -1.2145871 -0.29782765 -2.076265 -393.01709 0 1252300 -393.01709 -393.01709 -0.22651624 -0.4804992 -0.085696816 -0.11335271 -393.01709 0 1252400 -393.01709 -393.01709 0.056169313 0.12672675 0.061752319 -0.019971125 -393.01709 0 1252500 -393.01709 -393.01709 0.028760486 0.026361264 0.031243247 0.028676947 -393.01709 0 1252600 -393.01709 -393.01709 0.012690791 0.016174536 0.0081567029 0.013741133 -393.01709 0 1252658 -393.01709 -393.01709 4.8369497e-05 4.3407661e-05 0.00011387757 -1.2176735e-05 -393.01709 0 Loop time of 0.811932 on 1 procs for 636 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 = -393.016963413 -393.017092649 -393.017092649 Force two-norm initial, final = 0.112412 3.74288e-07 Force max component initial, final = 0.103414 1.37012e-07 Final line search alpha, max atom move = 1 1.37012e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66129 | 0.66129 | 0.66129 | 0.0 | 81.45 Neigh | 0.029055 | 0.029055 | 0.029055 | 0.0 | 3.58 Comm | 0.013206 | 0.013206 | 0.013206 | 0.0 | 1.63 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.07 Other | | 0.1077 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252658 -392.98768 -392.98768 76.039908 -33.452894 5.4541179 256.1185 -392.98768 0 1252700 -392.98843 -392.98843 7.4031195 -15.627426 17.040052 20.796732 -392.98843 0 1252800 -392.9885 -392.9885 -0.45367868 5.2198046 -1.7971049 -4.7837357 -392.9885 0 1252900 -392.9885 -392.9885 0.95543176 0.77964756 0.54946202 1.5371857 -392.9885 0 1253000 -392.9885 -392.9885 -0.045149218 -0.29286937 -0.27258236 0.43000408 -392.9885 0 1253100 -392.9885 -392.9885 0.0011107952 -0.0033877319 -0.0027552029 0.0094753203 -392.9885 0 1253200 -392.9885 -392.9885 -0.00042775799 -0.00020369886 -0.00047682824 -0.00060274686 -392.9885 0 1253300 -392.9885 -392.9885 6.9560656e-05 3.055232e-05 9.0020392e-05 8.8109254e-05 -392.9885 0 1253400 -392.9885 -392.9885 -2.5802253e-07 -2.389792e-07 -2.6098583e-07 -2.7410256e-07 -392.9885 0 1253460 -392.9885 -392.9885 4.2591134e-09 1.6365826e-08 -8.3272037e-09 4.7387176e-09 -392.9885 0 Loop time of 1.01371 on 1 procs for 802 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 = -392.987680973 -392.988498141 -392.988498141 Force two-norm initial, final = 0.323267 2.43409e-11 Force max component initial, final = 0.308141 1.96946e-11 Final line search alpha, max atom move = 1 1.96946e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83423 | 0.83423 | 0.83423 | 0.0 | 82.29 Neigh | 0.035234 | 0.035234 | 0.035234 | 0.0 | 3.48 Comm | 0.036005 | 0.036005 | 0.036005 | 0.0 | 3.55 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.09 Other | | 0.1072 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253460 -392.94162 -392.94162 115.56303 -79.57221 24.492821 401.76848 -392.94162 0 1253500 -392.94341 -392.94341 -1.9941821 -0.53373991 -5.6654453 0.21663896 -392.94341 0 1253600 -392.9435 -392.9435 0.064115174 1.331369 -0.2303757 -0.90864777 -392.9435 0 1253700 -392.9435 -392.9435 -0.26693926 0.3211098 -1.4832249 0.3612973 -392.9435 0 1253800 -392.94351 -392.94351 0.28355677 0.20646192 0.31461701 0.32959137 -392.94351 0 1253900 -392.94351 -392.94351 0.028688684 -0.099364579 0.27565064 -0.09022001 -392.94351 0 1254000 -392.94351 -392.94351 0.0015918603 0.0008584873 0.00035708081 0.0035600127 -392.94351 0 1254100 -392.94351 -392.94351 3.0354488e-06 8.4676907e-06 1.711616e-05 -1.6477504e-05 -392.94351 0 1254200 -392.94351 -392.94351 3.764972e-07 4.3076101e-07 3.5014143e-07 3.4858918e-07 -392.94351 0 1254214 -392.94351 -392.94351 2.0402266e-07 2.3400508e-07 1.777736e-07 2.0028929e-07 -392.94351 0 Loop time of 0.527935 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.941620406 -392.943505367 -392.943505367 Force two-norm initial, final = 0.511772 4.28323e-10 Force max component initial, final = 0.483427 2.81675e-10 Final line search alpha, max atom move = 1 2.81675e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43554 | 0.43554 | 0.43554 | 0.0 | 82.50 Neigh | 0.019316 | 0.019316 | 0.019316 | 0.0 | 3.66 Comm | 0.017427 | 0.017427 | 0.017427 | 0.0 | 3.30 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.14 Other | | 0.05474 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254214 -392.88491 -392.88491 157.97095 -86.318373 45.551465 514.67975 -392.88491 0 1254300 -392.88786 -392.88786 1.2285088 -3.2127891 5.044451 1.8538645 -392.88786 0 1254400 -392.88789 -392.88789 0.70446146 0.75734711 0.86249348 0.4935438 -392.88789 0 1254500 -392.88789 -392.88789 1.3199424 1.7770692 1.9736798 0.20907821 -392.88789 0 1254600 -392.88789 -392.88789 0.0030268234 0.0016674491 0.00097031925 0.006442702 -392.88789 0 1254659 -392.88789 -392.88789 -2.4322375e-05 -0.0054742576 0.0051177211 0.00028356944 -392.88789 0 Loop time of 0.31765 on 1 procs for 445 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 = -392.884908991 -392.887887883 -392.887887883 Force two-norm initial, final = 0.652808 1.54352e-05 Force max component initial, final = 0.61939 6.59115e-06 Final line search alpha, max atom move = 1 6.59115e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24829 | 0.24829 | 0.24829 | 0.0 | 78.16 Neigh | 0.02708 | 0.02708 | 0.02708 | 0.0 | 8.53 Comm | 0.011052 | 0.011052 | 0.011052 | 0.0 | 3.48 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.12 Other | | 0.03077 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254659 -392.82483 -392.82483 185.41258 -77.745996 57.400462 576.58327 -392.82483 0 1254700 -392.82832 -392.82832 5.4807675 -40.06591 32.842883 23.66533 -392.82832 0 1254800 -392.82847 -392.82847 -0.059010513 0.76779234 0.61845412 -1.563278 -392.82847 0 1254900 -392.82847 -392.82847 0.49756836 0.74000288 0.40590746 0.34679473 -392.82847 0 1255000 -392.82847 -392.82847 -0.013101653 -0.017512016 -0.013046267 -0.0087466761 -392.82847 0 1255100 -392.82847 -392.82847 1.5860716e-06 1.5833193e-06 1.5157228e-06 1.6591726e-06 -392.82847 0 1255200 -392.82847 -392.82847 2.3399678e-08 3.0080749e-08 2.8323297e-08 1.1794988e-08 -392.82847 0 1255240 -392.82847 -392.82847 -2.0233263e-11 1.5754726e-09 -5.7334208e-10 -1.0628303e-09 -392.82847 0 Loop time of 0.575171 on 1 procs for 581 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.824825789 -392.828468511 -392.828468511 Force two-norm initial, final = 0.728072 3.00743e-12 Force max component initial, final = 0.694054 1.89743e-12 Final line search alpha, max atom move = 1 1.89743e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47361 | 0.47361 | 0.47361 | 0.0 | 82.34 Neigh | 0.026259 | 0.026259 | 0.026259 | 0.0 | 4.57 Comm | 0.015448 | 0.015448 | 0.015448 | 0.0 | 2.69 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.11 Other | | 0.05913 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13174 ave 13174 max 13174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13174 Ave neighs/atom = 113.569 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255240 -392.76724 -392.76724 192.11085 -69.452327 59.720364 586.0645 -392.76724 0 1255300 -392.77085 -392.77085 -17.436497 -24.418225 -8.1941802 -19.697084 -392.77085 0 1255400 -392.77093 -392.77093 1.144866 1.7240248 -0.81152306 2.5220962 -392.77093 0 1255500 -392.77093 -392.77093 0.76778558 1.3118268 0.2737156 0.7178144 -392.77093 0 1255600 -392.77093 -392.77093 1.1570144 1.6970675 2.5035711 -0.72959554 -392.77093 0 1255700 -392.77093 -392.77093 0.11512946 0.1793736 0.066394933 0.099619846 -392.77093 0 1255800 -392.77093 -392.77093 0.022876967 0.078576447 0.011102287 -0.021047834 -392.77093 0 1255900 -392.77093 -392.77093 0.071933509 -0.0073384378 0.10604883 0.11709013 -392.77093 0 1256000 -392.77093 -392.77093 -0.073762688 -0.029887954 -0.12601834 -0.065381768 -392.77093 0 1256100 -392.77093 -392.77093 -2.7683093e-05 -9.1366278e-05 5.9313079e-05 -5.0996081e-05 -392.77093 0 1256200 -392.77093 -392.77093 1.2407867e-05 8.9067345e-06 1.4367518e-05 1.3949349e-05 -392.77093 0 1256300 -392.77093 -392.77093 -6.1690831e-08 -9.397475e-08 -8.3462022e-08 -7.6357215e-09 -392.77093 0 1256351 -392.77093 -392.77093 -5.5747955e-09 -9.0591512e-09 -9.554461e-09 1.8892255e-09 -392.77093 0 Loop time of 0.887159 on 1 procs for 1111 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 = -392.767244827 -392.7709345 -392.7709345 Force two-norm initial, final = 0.7382 2.30672e-11 Force max component initial, final = 0.705673 1.15075e-11 Final line search alpha, max atom move = 1 1.15075e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72339 | 0.72339 | 0.72339 | 0.0 | 81.54 Neigh | 0.032542 | 0.032542 | 0.032542 | 0.0 | 3.67 Comm | 0.025908 | 0.025908 | 0.025908 | 0.0 | 2.92 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.12 Other | | 0.1041 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256351 -392.71544 -392.71544 167.58744 -92.894215 53.072923 542.58361 -392.71544 0 1256400 -392.71844 -392.71844 4.8646928 12.030662 -5.0216687 7.5850852 -392.71844 0 1256500 -392.71853 -392.71853 1.146421 1.5698087 2.3986416 -0.52918736 -392.71853 0 1256600 -392.71853 -392.71853 0.38085872 -0.15978009 1.0496924 0.25266386 -392.71853 0 1256700 -392.71853 -392.71853 0.46154944 0.53605428 0.97240604 -0.12381201 -392.71853 0 1256800 -392.71853 -392.71853 -0.11751278 -0.38402892 0.052886264 -0.021395689 -392.71853 0 1256900 -392.71853 -392.71853 -0.020806467 -0.042739734 0.013047116 -0.032726783 -392.71853 0 1257000 -392.71853 -392.71853 -0.0037837994 -0.0046232982 -0.00052299564 -0.0062051045 -392.71853 0 1257100 -392.71853 -392.71853 -0.00022404217 0.00037690105 -8.3795548e-06 -0.001040648 -392.71853 0 1257200 -392.71853 -392.71853 8.9114063e-09 3.4954526e-08 2.9633078e-08 -3.7853385e-08 -392.71853 0 1257228 -392.71853 -392.71853 2.8443543e-08 8.4781721e-09 3.0538522e-08 4.6313936e-08 -392.71853 0 Loop time of 0.9439 on 1 procs for 877 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 = -392.715441679 -392.718528123 -392.718528123 Force two-norm initial, final = 0.68745 6.7935e-11 Force max component initial, final = 0.653523 5.57757e-11 Final line search alpha, max atom move = 1 5.57757e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82111 | 0.82111 | 0.82111 | 0.0 | 86.99 Neigh | 0.027508 | 0.027508 | 0.027508 | 0.0 | 2.91 Comm | 0.025499 | 0.025499 | 0.025499 | 0.0 | 2.70 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.10 Other | | 0.06871 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257228 -392.6697 -392.6697 129.2941 -112.91409 41.190529 459.60585 -392.6697 0 1257300 -392.6719 -392.6719 5.9998432 0.54344679 9.4565614 7.9995214 -392.6719 0 1257400 -392.67191 -392.67191 -0.43523721 0.1215181 0.38795885 -1.8151886 -392.67191 0 1257500 -392.67191 -392.67191 -0.41760695 0.43924512 0.3010657 -1.9931317 -392.67191 0 1257600 -392.67191 -392.67191 0.11623851 0.19857394 0.11764013 0.032501475 -392.67191 0 1257700 -392.67191 -392.67191 -0.048994253 -0.024542061 -0.037736379 -0.084704318 -392.67191 0 1257708 -392.67191 -392.67191 -0.0063792464 -0.0080774683 0.010116726 -0.021176997 -392.67191 0 Loop time of 0.734282 on 1 procs for 480 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 = -392.669698202 -392.671909574 -392.671909574 Force two-norm initial, final = 0.590451 3.99669e-05 Force max component initial, final = 0.553733 2.55108e-05 Final line search alpha, max atom move = 1 2.55108e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57243 | 0.57243 | 0.57243 | 0.0 | 77.96 Neigh | 0.044226 | 0.044226 | 0.044226 | 0.0 | 6.02 Comm | 0.024207 | 0.024207 | 0.024207 | 0.0 | 3.30 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.07 Other | | 0.09277 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 113.379 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257708 -392.63076 -392.63076 113.81736 -70.95319 32.492517 379.91276 -392.63076 0 1257800 -392.63229 -392.63229 5.2353016 6.1257786 9.3142417 0.26588455 -392.63229 0 1257900 -392.63231 -392.63231 0.9531027 1.3952571 1.5863135 -0.12226249 -392.63231 0 1258000 -392.63231 -392.63231 0.46643836 0.74569422 1.0157249 -0.36210403 -392.63231 0 1258100 -392.63231 -392.63231 0.11145939 -0.24302388 -0.095606825 0.67300887 -392.63231 0 1258200 -392.63231 -392.63231 -0.011959346 -0.012860837 -0.032283225 0.0092660233 -392.63231 0 1258300 -392.63231 -392.63231 -0.00028755978 -0.00015983682 -0.00040891137 -0.00029393114 -392.63231 0 1258362 -392.63231 -392.63231 -0.00016191185 4.8017164e-05 -0.00058030663 4.6553914e-05 -392.63231 0 Loop time of 0.749438 on 1 procs for 654 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.630762298 -392.632310741 -392.632310741 Force two-norm initial, final = 0.483219 8.23991e-07 Force max component initial, final = 0.457817 6.99417e-07 Final line search alpha, max atom move = 1 6.99417e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66426 | 0.66426 | 0.66426 | 0.0 | 88.63 Neigh | 0.019285 | 0.019285 | 0.019285 | 0.0 | 2.57 Comm | 0.015723 | 0.015723 | 0.015723 | 0.0 | 2.10 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.09 Other | | 0.04938 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258362 -392.60049 -392.60049 102.38047 -21.736919 26.595086 302.28323 -392.60049 0 1258400 -392.60144 -392.60144 5.1356379 0.82502742 7.4621927 7.1196936 -392.60144 0 1258500 -392.60149 -392.60149 2.1912291 0.95151768 2.9654381 2.6567315 -392.60149 0 1258600 -392.60149 -392.60149 -0.17454524 -0.5237038 -0.78115376 0.78122185 -392.60149 0 1258700 -392.60149 -392.60149 -0.058104529 0.003992397 -0.69528742 0.51698143 -392.60149 0 1258800 -392.60149 -392.60149 -9.2266232e-05 -0.014674626 0.037933037 -0.02353521 -392.60149 0 1258900 -392.60149 -392.60149 0.0001752363 -0.00049994725 0.0020465198 -0.0010208636 -392.60149 0 1259000 -392.60149 -392.60149 1.1062644e-06 4.4386954e-06 -3.4382924e-07 -7.76073e-07 -392.60149 0 1259071 -392.60149 -392.60149 7.1807892e-08 8.1866767e-08 8.1148884e-08 5.2408024e-08 -392.60149 0 Loop time of 0.771268 on 1 procs for 709 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 = -392.600486324 -392.601490329 -392.601490329 Force two-norm initial, final = 0.379809 1.87137e-10 Force max component initial, final = 0.364338 9.86936e-11 Final line search alpha, max atom move = 1 9.86936e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67172 | 0.67172 | 0.67172 | 0.0 | 87.09 Neigh | 0.016497 | 0.016497 | 0.016497 | 0.0 | 2.14 Comm | 0.03163 | 0.03163 | 0.03163 | 0.0 | 4.10 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.09 Other | | 0.05063 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259071 -392.57975 -392.57975 79.909288 3.1403801 19.188458 217.39903 -392.57975 0 1259100 -392.58025 -392.58025 11.694586 35.979126 4.6009028 -5.4962705 -392.58025 0 1259200 -392.58028 -392.58028 1.4955986 0.98889903 1.0091025 2.4887943 -392.58028 0 1259300 -392.58028 -392.58028 0.32052518 -0.14757676 0.56029585 0.54885646 -392.58028 0 1259400 -392.58028 -392.58028 0.52901202 0.44352201 1.4138493 -0.27033524 -392.58028 0 1259500 -392.58028 -392.58028 0.12529933 0.14847391 0.1399658 0.087458283 -392.58028 0 1259600 -392.58028 -392.58028 -0.0013525428 -0.016088426 0.019885103 -0.0078543062 -392.58028 0 1259700 -392.58028 -392.58028 -0.0017856135 0.025871217 -0.022084059 -0.0091439979 -392.58028 0 1259800 -392.58028 -392.58028 3.4965611e-05 -0.0006058059 -0.00065931718 0.0013700199 -392.58028 0 1259900 -392.58028 -392.58028 -5.1857453e-06 -1.5813083e-06 -2.4632298e-05 1.065637e-05 -392.58028 0 1260000 -392.58028 -392.58028 -2.5296798e-09 -1.3385505e-08 6.3374334e-10 5.1627226e-09 -392.58028 0 1260032 -392.58028 -392.58028 -3.5037992e-11 9.8263678e-10 1.4024485e-09 -2.4901992e-09 -392.58028 0 Loop time of 1.33144 on 1 procs for 961 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 = -392.579749158 -392.580278438 -392.580278438 Force two-norm initial, final = 0.272642 9.40769e-12 Force max component initial, final = 0.262073 3.00188e-12 Final line search alpha, max atom move = 1 3.00188e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1242 | 1.1242 | 1.1242 | 0.0 | 84.44 Neigh | 0.026905 | 0.026905 | 0.026905 | 0.0 | 2.02 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 1.60 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.07 Other | | 0.1578 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260032 -392.56815 -392.56815 43.335414 0.009936144 4.3375827 125.65872 -392.56815 0 1260100 -392.56833 -392.56833 3.4064125 3.4050875 5.4743934 1.3397565 -392.56833 0 1260200 -392.56833 -392.56833 0.14916504 0.56761328 -0.22121882 0.10110068 -392.56833 0 1260300 -392.56833 -392.56833 0.12929758 0.094029222 0.31200092 -0.018137403 -392.56833 0 1260400 -392.56833 -392.56833 -0.010644911 -0.012640611 -0.0087116219 -0.010582499 -392.56833 0 1260500 -392.56833 -392.56833 -2.5860747e-07 -0.00013112762 -1.2698107e-05 0.0001430499 -392.56833 0 1260531 -392.56833 -392.56833 -2.6831683e-06 3.148067e-07 -3.1137974e-06 -5.2505141e-06 -392.56833 0 Loop time of 0.725378 on 1 procs for 499 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.568153714 -392.56833008 -392.56833008 Force two-norm initial, final = 0.156899 6.54249e-08 Force max component initial, final = 0.151501 1.39335e-08 Final line search alpha, max atom move = 1 1.39335e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63707 | 0.63707 | 0.63707 | 0.0 | 87.83 Neigh | 0.0095179 | 0.0095179 | 0.0095179 | 0.0 | 1.31 Comm | 0.040108 | 0.040108 | 0.040108 | 0.0 | 5.53 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.07 Other | | 0.03809 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260531 -392.56479 -392.56479 11.160359 -3.4574707 -2.2499633 39.188511 -392.56479 0 1260600 -392.56481 -392.56481 1.0750764 2.1009275 0.10216067 1.022141 -392.56481 0 1260700 -392.56481 -392.56481 0.50783126 0.40662957 0.79010642 0.3267578 -392.56481 0 1260800 -392.56481 -392.56481 0.36530714 0.32168763 0.29593176 0.47830204 -392.56481 0 1260900 -392.56481 -392.56481 -0.0096313214 0.15487604 -0.14117206 -0.042597944 -392.56481 0 1260981 -392.56481 -392.56481 0.062890209 0.070834085 0.061376729 0.056459813 -392.56481 0 Loop time of 0.406882 on 1 procs for 450 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 = -392.564791662 -392.564809995 -392.564809995 Force two-norm initial, final = 0.049099 0.000132827 Force max component initial, final = 0.0472512 8.54096e-05 Final line search alpha, max atom move = 1 8.54096e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35127 | 0.35127 | 0.35127 | 0.0 | 86.33 Neigh | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.32 Comm | 0.018762 | 0.018762 | 0.018762 | 0.0 | 4.61 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.11 Other | | 0.03504 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260981 -392.56946 -392.56946 -13.68334 6.5424944 -4.9612038 -42.631311 -392.56946 0 1261000 -392.5695 -392.5695 5.8909962 3.6440258 7.9186819 6.110281 -392.5695 0 1261100 -392.5695 -392.5695 0.23636853 -0.031023863 0.54879537 0.19133407 -392.5695 0 1261200 -392.5695 -392.5695 0.27291464 -0.13487915 0.22415128 0.72947177 -392.5695 0 1261300 -392.5695 -392.5695 0.41439163 0.31777427 0.16587187 0.75952876 -392.5695 0 1261400 -392.5695 -392.5695 0.14384256 0.2196856 -0.20174903 0.41359111 -392.5695 0 1261500 -392.5695 -392.5695 0.018238903 -0.00034077907 0.078902917 -0.023845428 -392.5695 0 1261600 -392.5695 -392.5695 0.086435622 0.11327439 0.017585546 0.12844693 -392.5695 0 1261700 -392.5695 -392.5695 -0.065287133 -0.028388647 -0.12089785 -0.046574898 -392.5695 0 1261758 -392.5695 -392.5695 0.00017900804 -0.0062957161 0.0077462432 -0.00091350305 -392.5695 0 Loop time of 0.824054 on 1 procs for 777 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 = -392.569464506 -392.569501886 -392.569501886 Force two-norm initial, final = 0.0558478 1.22563e-05 Force max component initial, final = 0.0514033 9.33992e-06 Final line search alpha, max atom move = 1 9.33992e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68955 | 0.68955 | 0.68955 | 0.0 | 83.68 Neigh | 0.0039005 | 0.0039005 | 0.0039005 | 0.0 | 0.47 Comm | 0.018342 | 0.018342 | 0.018342 | 0.0 | 2.23 Output | 0.024134 | 0.024134 | 0.024134 | 0.0 | 2.93 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.10 Other | | 0.08732 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261758 -392.58285 -392.58285 -49.195778 -1.3951765 -13.471987 -132.72017 -392.58285 0 1261800 -392.58309 -392.58309 7.332397 -8.1226244 9.6210455 20.49877 -392.58309 0 1261900 -392.5831 -392.5831 2.808174 6.5700257 -0.34352769 2.198024 -392.5831 0 1262000 -392.5831 -392.5831 -0.57179882 -1.1907491 -0.76555861 0.2409112 -392.5831 0 1262100 -392.5831 -392.5831 0.0015688585 -0.014896349 0.017066013 0.0025369114 -392.5831 0 1262200 -392.5831 -392.5831 0.0072978196 0.013713537 -0.0028498678 0.01102979 -392.5831 0 1262300 -392.5831 -392.5831 -0.00013998732 0.00011338817 -0.00044856846 -8.4781679e-05 -392.5831 0 1262400 -392.5831 -392.5831 -6.4956063e-07 -8.408834e-07 -3.9913283e-07 -7.0866566e-07 -392.5831 0 1262500 -392.5831 -392.5831 9.2807303e-08 -1.3883803e-07 -7.7922622e-08 4.9518256e-07 -392.5831 0 1262573 -392.5831 -392.5831 -4.4657798e-09 1.4379471e-10 -1.2640113e-08 -9.0102112e-10 -392.5831 0 Loop time of 0.623364 on 1 procs for 815 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 = -392.582849347 -392.583103444 -392.583103444 Force two-norm initial, final = 0.167919 2.52346e-11 Force max component initial, final = 0.160025 1.52391e-11 Final line search alpha, max atom move = 1 1.52391e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53262 | 0.53262 | 0.53262 | 0.0 | 85.44 Neigh | 0.012831 | 0.012831 | 0.012831 | 0.0 | 2.06 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 2.98 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.12 Other | | 0.05841 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262573 -392.60593 -392.60593 -80.810141 3.9895675 -25.425915 -220.99408 -392.60593 0 1262600 -392.60653 -392.60653 -32.009994 -35.297069 -49.013618 -11.719294 -392.60653 0 1262700 -392.6066 -392.6066 0.21318758 -0.075448537 0.14913634 0.56587493 -392.6066 0 1262800 -392.6066 -392.6066 0.057701515 0.67635978 -0.041058163 -0.46219708 -392.6066 0 1262900 -392.6066 -392.6066 -0.030720384 -0.02837636 -0.029963948 -0.033820842 -392.6066 0 1263000 -392.6066 -392.6066 5.7653716e-05 5.62903e-05 5.998794e-05 5.6682906e-05 -392.6066 0 1263100 -392.6066 -392.6066 3.7214007e-07 1.5550711e-07 3.7472835e-07 5.8618474e-07 -392.6066 0 1263188 -392.6066 -392.6066 2.2406591e-09 4.5363968e-09 4.870964e-09 -2.6853835e-09 -392.6066 0 Loop time of 0.870572 on 1 procs for 615 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 = -392.605931784 -392.606602906 -392.606602906 Force two-norm initial, final = 0.27888 1.24473e-11 Force max component initial, final = 0.266434 5.87158e-12 Final line search alpha, max atom move = 1 5.87158e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66819 | 0.66819 | 0.66819 | 0.0 | 76.75 Neigh | 0.057562 | 0.057562 | 0.057562 | 0.0 | 6.61 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 1.71 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.07 Other | | 0.1292 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263188 -392.63893 -392.63893 -94.803314 37.434099 -29.354834 -292.48921 -392.63893 0 1263200 -392.63987 -392.63987 51.684116 -66.540201 38.270567 183.32198 -392.63987 0 1263300 -392.64008 -392.64008 -6.0685372 2.9510629 -8.883983 -12.272691 -392.64008 0 1263400 -392.64009 -392.64009 -0.30174794 -0.88091863 -0.017938539 -0.006386653 -392.64009 0 1263500 -392.64009 -392.64009 0.60025163 0.7289413 1.5186271 -0.44681352 -392.64009 0 1263600 -392.64009 -392.64009 0.0089563105 0.008319703 0.0075986024 0.010950626 -392.64009 0 1263700 -392.64009 -392.64009 0.0022376249 0.0058616944 -0.0010403651 0.0018915455 -392.64009 0 1263800 -392.64009 -392.64009 4.1628363e-06 2.3886725e-06 5.3231025e-06 4.7767339e-06 -392.64009 0 1263900 -392.64009 -392.64009 -3.2411065e-08 -2.1818802e-08 -7.140056e-08 -4.0138348e-09 -392.64009 0 1263951 -392.64009 -392.64009 6.9557199e-08 6.7718172e-08 8.3590169e-08 5.7363254e-08 -392.64009 0 Loop time of 0.527645 on 1 procs for 763 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.638927015 -392.640091009 -392.640091009 Force two-norm initial, final = 0.370807 1.52522e-10 Force max component initial, final = 0.352574 1.00743e-10 Final line search alpha, max atom move = 1 1.00743e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41127 | 0.41127 | 0.41127 | 0.0 | 77.95 Neigh | 0.045861 | 0.045861 | 0.045861 | 0.0 | 8.69 Comm | 0.017591 | 0.017591 | 0.017591 | 0.0 | 3.33 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.13 Other | | 0.05207 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263951 -392.68066 -392.68066 -96.392284 89.695876 -33.392036 -345.48069 -392.68066 0 1264000 -392.68224 -392.68224 17.716236 57.731597 -15.366675 10.783787 -392.68224 0 1264100 -392.6823 -392.6823 -0.7373196 -0.87978936 -0.57410655 -0.7580629 -392.6823 0 1264200 -392.6823 -392.6823 -0.62380609 -0.25677474 -1.0957828 -0.51886069 -392.6823 0 1264300 -392.6823 -392.6823 -0.25349207 -0.39107153 -0.18662043 -0.18278424 -392.6823 0 1264400 -392.6823 -392.6823 -0.37456126 -0.46198501 -0.56627778 -0.095420977 -392.6823 0 1264500 -392.6823 -392.6823 0.038201356 0.083982281 0.13865755 -0.10803576 -392.6823 0 1264600 -392.6823 -392.6823 0.0049263533 -0.079852679 0.10997719 -0.015345448 -392.6823 0 1264700 -392.6823 -392.6823 -0.00059586723 -2.9207819e-05 -0.0016640309 -9.4362998e-05 -392.6823 0 1264800 -392.6823 -392.6823 -6.4947629e-06 -1.0058323e-05 -3.8046591e-06 -5.621307e-06 -392.6823 0 1264818 -392.6823 -392.6823 -3.3647944e-06 -5.5085768e-06 -4.6248269e-06 3.9020619e-08 -392.6823 0 Loop time of 0.821456 on 1 procs for 867 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 = -392.680660269 -392.682300582 -392.682300582 Force two-norm initial, final = 0.447841 9.24554e-09 Force max component initial, final = 0.41637 6.63657e-09 Final line search alpha, max atom move = 1 6.63657e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71101 | 0.71101 | 0.71101 | 0.0 | 86.56 Neigh | 0.016311 | 0.016311 | 0.016311 | 0.0 | 1.99 Comm | 0.018624 | 0.018624 | 0.018624 | 0.0 | 2.27 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.10 Other | | 0.07456 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264818 -392.72904 -392.72904 -105.67995 117.41949 -41.511204 -392.94815 -392.72904 0 1264900 -392.73117 -392.73117 2.6962409 3.7207566 -2.481097 6.849063 -392.73117 0 1265000 -392.73119 -392.73119 -0.62390199 -1.4827282 -0.37461927 -0.014358523 -392.73119 0 1265100 -392.73119 -392.73119 -0.13151208 0.18544693 -0.75120421 0.17122103 -392.73119 0 1265200 -392.73119 -392.73119 1.2499233 1.5520927 1.0351865 1.1624907 -392.73119 0 1265300 -392.73119 -392.73119 0.01154587 -0.018482141 0.1509694 -0.097849645 -392.73119 0 1265400 -392.73119 -392.73119 -0.013087638 -0.057017393 -0.0058517619 0.023606242 -392.73119 0 1265500 -392.73119 -392.73119 0.029472675 0.02334237 0.061900857 0.0031747996 -392.73119 0 1265563 -392.73119 -392.73119 7.9552566e-05 -0.0054545783 0.0064770162 -0.00078378017 -392.73119 0 Loop time of 0.822745 on 1 procs for 745 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.729036453 -392.731194206 -392.731194206 Force two-norm initial, final = 0.514647 1.0635e-05 Force max component initial, final = 0.473481 7.80316e-06 Final line search alpha, max atom move = 1 7.80316e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61463 | 0.61463 | 0.61463 | 0.0 | 74.71 Neigh | 0.05093 | 0.05093 | 0.05093 | 0.0 | 6.19 Comm | 0.028807 | 0.028807 | 0.028807 | 0.0 | 3.50 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.08 Other | | 0.1276 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13182 ave 13182 max 13182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13182 Ave neighs/atom = 113.638 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265563 -392.78287 -392.78287 -142.7666 78.577815 -51.444352 -455.43327 -392.78287 0 1265600 -392.78561 -392.78561 -24.170514 27.398458 -61.697961 -38.212041 -392.78561 0 1265700 -392.78575 -392.78575 -0.66392401 4.4866079 0.5698094 -7.0481893 -392.78575 0 1265800 -392.78575 -392.78575 0.078319683 0.020512826 0.026636254 0.18780997 -392.78575 0 1265900 -392.78575 -392.78575 0.013171219 0.0084999974 0.010985336 0.020028323 -392.78575 0 1266000 -392.78575 -392.78575 7.6495621e-06 -1.1649025e-07 2.7306802e-06 2.0334496e-05 -392.78575 0 1266100 -392.78575 -392.78575 7.5936093e-09 9.9964884e-08 1.5458147e-08 -9.2642202e-08 -392.78575 0 1266149 -392.78575 -392.78575 -1.8695392e-09 -2.2016755e-08 2.0576645e-09 1.4350473e-08 -392.78575 0 Loop time of 0.457487 on 1 procs for 586 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 = -392.782874851 -392.785754238 -392.785754238 Force two-norm initial, final = 0.581078 3.29114e-11 Force max component initial, final = 0.54865 2.65109e-11 Final line search alpha, max atom move = 1 2.65109e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36547 | 0.36547 | 0.36547 | 0.0 | 79.89 Neigh | 0.038029 | 0.038029 | 0.038029 | 0.0 | 8.31 Comm | 0.014484 | 0.014484 | 0.014484 | 0.0 | 3.17 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.11 Other | | 0.03887 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266149 -392.84158 -392.84158 -165.35406 60.100441 -55.828462 -500.33416 -392.84158 0 1266200 -392.84486 -392.84486 -7.7252368 -5.2871476 -7.1116883 -10.776875 -392.84486 0 1266300 -392.84494 -392.84494 -0.11503203 0.039989154 0.085822853 -0.47090811 -392.84494 0 1266400 -392.84494 -392.84494 0.12400001 0.10169182 0.16196756 0.10834065 -392.84494 0 1266500 -392.84494 -392.84494 0.13396801 0.13235709 0.13483901 0.13470791 -392.84494 0 1266600 -392.84494 -392.84494 0.058054412 0.028920644 0.1145254 0.030717189 -392.84494 0 1266700 -392.84494 -392.84494 0.039531526 0.018054438 0.059606488 0.040933652 -392.84494 0 1266800 -392.84494 -392.84494 0.0041036079 0.0049323923 0.017377962 -0.0099995302 -392.84494 0 1266896 -392.84494 -392.84494 7.1217605e-08 1.1110011e-05 -9.6706133e-06 -1.2257444e-06 -392.84494 0 Loop time of 0.619674 on 1 procs for 747 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.841583945 -392.844941632 -392.844941632 Force two-norm initial, final = 0.632663 4.88213e-08 Force max component initial, final = 0.602571 1.33736e-08 Final line search alpha, max atom move = 1 1.33736e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49255 | 0.49255 | 0.49255 | 0.0 | 79.49 Neigh | 0.052184 | 0.052184 | 0.052184 | 0.0 | 8.42 Comm | 0.018009 | 0.018009 | 0.018009 | 0.0 | 2.91 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.12 Other | | 0.05608 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266896 -392.90175 -392.90175 -161.62088 66.552763 -51.901132 -499.51427 -392.90175 0 1266900 -392.90276 -392.90276 -602.30079 -971.29451 -418.28715 -417.3207 -392.90276 0 1267000 -392.90498 -392.90498 1.9254847 -6.2260456 -2.7275314 14.730031 -392.90498 0 1267100 -392.90499 -392.90499 1.3527168 -0.89999263 0.94462832 4.0135147 -392.90499 0 1267200 -392.90499 -392.90499 0.61191471 0.87304991 -0.50867417 1.4713684 -392.90499 0 1267300 -392.90499 -392.90499 -0.018251903 0.0063156654 -0.1055602 0.044488824 -392.90499 0 1267400 -392.90499 -392.90499 -0.057299443 -0.016603957 -0.052375668 -0.1029187 -392.90499 0 1267500 -392.90499 -392.90499 -0.042600741 -0.033098069 -0.11395998 0.01925583 -392.90499 0 1267600 -392.90499 -392.90499 -0.0016015601 -0.11555536 0.050493581 0.0602571 -392.90499 0 1267700 -392.90499 -392.90499 9.121194e-06 0.0002745907 -0.00020858103 -3.8646092e-05 -392.90499 0 1267800 -392.90499 -392.90499 1.0480149e-06 3.5854458e-05 -4.8683704e-05 1.5973291e-05 -392.90499 0 1267900 -392.90499 -392.90499 1.9576058e-08 -1.4274871e-08 -7.5139944e-08 1.4814299e-07 -392.90499 0 1267947 -392.90499 -392.90499 6.7653407e-09 9.318425e-09 -1.5168424e-08 2.6146021e-08 -392.90499 0 Loop time of 1.43315 on 1 procs for 1051 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 = -392.901752199 -392.904993911 -392.904993911 Force two-norm initial, final = 0.631352 4.58962e-11 Force max component initial, final = 0.601399 3.14846e-11 Final line search alpha, max atom move = 1 3.14846e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2404 | 1.2404 | 1.2404 | 0.0 | 86.55 Neigh | 0.048341 | 0.048341 | 0.048341 | 0.0 | 3.37 Comm | 0.040845 | 0.040845 | 0.040845 | 0.0 | 2.85 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.07 Other | | 0.1024 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267947 -392.95731 -392.95731 -134.53047 76.902612 -37.466873 -443.02714 -392.95731 0 1268000 -392.95974 -392.95974 29.240807 34.495678 62.254992 -9.0282492 -392.95974 0 1268100 -392.9598 -392.9598 -0.96047071 3.1696976 -0.59516024 -5.4559495 -392.9598 0 1268200 -392.9598 -392.9598 0.43920265 0.74240047 0.14301093 0.43219657 -392.9598 0 1268300 -392.9598 -392.9598 -0.0018733785 -0.72015075 0.13152924 0.58300138 -392.9598 0 1268400 -392.9598 -392.9598 0.013654945 0.0059464962 0.020462446 0.014555893 -392.9598 0 1268500 -392.9598 -392.9598 7.0396885e-05 4.320642e-05 0.00010048756 6.7496676e-05 -392.9598 0 1268600 -392.9598 -392.9598 6.134085e-08 4.3311627e-07 3.2507008e-07 -5.741638e-07 -392.9598 0 1268605 -392.9598 -392.9598 -2.6437749e-06 -3.5896845e-06 -5.2728639e-06 9.3122382e-07 -392.9598 0 Loop time of 0.647647 on 1 procs for 658 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 = -392.957311221 -392.959804337 -392.959804337 Force two-norm initial, final = 0.56201 7.76474e-09 Force max component initial, final = 0.53324 6.34544e-09 Final line search alpha, max atom move = 1 6.34544e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45517 | 0.45517 | 0.45517 | 0.0 | 70.28 Neigh | 0.1077 | 0.1077 | 0.1077 | 0.0 | 16.63 Comm | 0.017046 | 0.017046 | 0.017046 | 0.0 | 2.63 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.10 Other | | 0.06696 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 91 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268605 -393.00102 -393.00102 -94.645573 66.95314 -15.839209 -335.05065 -393.00102 0 1268700 -393.00242 -393.00242 -13.730945 -16.107984 -12.07707 -13.00778 -393.00242 0 1268800 -393.00243 -393.00243 -0.21892478 1.0009599 -1.077968 -0.5797663 -393.00243 0 1268900 -393.00243 -393.00243 -0.23780478 0.094573618 -0.1892664 -0.61872154 -393.00243 0 1269000 -393.00243 -393.00243 -0.019608354 0.064756716 -0.05216028 -0.071421498 -393.00243 0 1269100 -393.00243 -393.00243 -0.024018931 -0.036112732 -0.04274203 0.0067979686 -393.00243 0 1269200 -393.00243 -393.00243 0.018660812 0.022020026 0.022781813 0.011180597 -393.00243 0 1269300 -393.00243 -393.00243 -0.0019423104 -0.0020822059 0.0014993197 -0.0052440448 -393.00243 0 1269400 -393.00243 -393.00243 6.0830119e-05 0.00025599698 1.9606235e-05 -9.3112857e-05 -393.00243 0 1269500 -393.00243 -393.00243 -1.1796982e-07 2.2095141e-07 -3.3025422e-07 -2.4460665e-07 -393.00243 0 1269535 -393.00243 -393.00243 1.2008693e-08 8.2058428e-09 1.6191117e-08 1.1629119e-08 -393.00243 0 Loop time of 0.683382 on 1 procs for 930 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 = -393.001021131 -393.002434757 -393.002434757 Force two-norm initial, final = 0.426223 2.98367e-11 Force max component initial, final = 0.403188 1.94815e-11 Final line search alpha, max atom move = 1 1.94815e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55889 | 0.55889 | 0.55889 | 0.0 | 81.78 Neigh | 0.027201 | 0.027201 | 0.027201 | 0.0 | 3.98 Comm | 0.02335 | 0.02335 | 0.02335 | 0.0 | 3.42 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.14 Other | | 0.07281 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269535 -393.02709 -393.02709 -58.697125 16.066534 1.5144855 -193.67239 -393.02709 0 1269600 -393.02756 -393.02756 -10.644899 -22.482004 -8.4908446 -0.96184783 -393.02756 0 1269700 -393.02758 -393.02758 -1.8439011 -0.96407502 -4.1889867 -0.37864158 -393.02758 0 1269800 -393.02758 -393.02758 -0.7411635 -1.8024041 0.42180016 -0.84288653 -393.02758 0 1269900 -393.02758 -393.02758 0.30475092 0.13586712 0.41121141 0.36717421 -393.02758 0 1270000 -393.02758 -393.02758 -0.054786797 -0.076370227 -0.046625359 -0.041364804 -393.02758 0 1270100 -393.02758 -393.02758 0.00059200856 -0.00065062139 0.00072861596 0.0016980311 -393.02758 0 1270172 -393.02758 -393.02758 -3.9393804e-05 2.4720428e-05 -2.3063978e-05 -0.00011983786 -393.02758 0 Loop time of 0.761382 on 1 procs for 637 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 = -393.027093727 -393.027582741 -393.027582741 Force two-norm initial, final = 0.243167 1.70301e-07 Force max component initial, final = 0.233025 1.442e-07 Final line search alpha, max atom move = 1 1.442e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60519 | 0.60519 | 0.60519 | 0.0 | 79.49 Neigh | 0.019436 | 0.019436 | 0.019436 | 0.0 | 2.55 Comm | 0.03312 | 0.03312 | 0.03312 | 0.0 | 4.35 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.09 Other | | 0.1028 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270172 -393.03232 -393.03232 -4.5128226 -23.202637 26.846198 -17.182029 -393.03232 0 1270200 -393.03235 -393.03235 0.91698073 -0.14669414 -5.9326766 8.8303129 -393.03235 0 1270300 -393.03236 -393.03236 -0.14561074 1.8722739 -1.4299499 -0.87915623 -393.03236 0 1270400 -393.03236 -393.03236 -0.34522164 -1.1612518 -1.5294221 1.6550089 -393.03236 0 1270500 -393.03236 -393.03236 -0.53181601 -0.1971025 -1.136101 -0.26224455 -393.03236 0 1270600 -393.03236 -393.03236 -0.0081039081 -0.12255171 0.27060475 -0.17236477 -393.03236 0 1270700 -393.03236 -393.03236 0.00062651695 0.0006419807 -0.00087612503 0.0021136952 -393.03236 0 1270800 -393.03236 -393.03236 0.00015467635 0.00045654592 7.1040821e-05 -6.3557699e-05 -393.03236 0 1270900 -393.03236 -393.03236 5.2593952e-07 -2.327784e-05 -2.6326547e-05 5.1182206e-05 -393.03236 0 1270985 -393.03236 -393.03236 4.014059e-09 2.752244e-08 -1.8695843e-10 -1.5293304e-08 -393.03236 0 Loop time of 0.638364 on 1 procs for 813 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 = -393.032318354 -393.032358828 -393.032358828 Force two-norm initial, final = 0.0511484 3.8607e-11 Force max component initial, final = 0.0322985 3.31128e-11 Final line search alpha, max atom move = 1 3.31128e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52256 | 0.52256 | 0.52256 | 0.0 | 81.86 Neigh | 0.036334 | 0.036334 | 0.036334 | 0.0 | 5.69 Comm | 0.018399 | 0.018399 | 0.018399 | 0.0 | 2.88 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.12 Other | | 0.06012 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270985 -393.01649 -393.01649 45.379993 -67.349759 45.86625 157.62349 -393.01649 0 1271000 -393.01673 -393.01673 -47.86838 -47.504742 -66.368244 -29.732154 -393.01673 0 1271100 -393.01678 -393.01678 -0.43190281 -0.41025533 -1.1419253 0.25647216 -393.01678 0 1271200 -393.01678 -393.01678 -0.80369141 -2.3213549 0.18789871 -0.27761808 -393.01678 0 1271300 -393.01678 -393.01678 -0.45650701 -0.82868349 0.26337161 -0.80420916 -393.01678 0 1271400 -393.01678 -393.01678 -0.01970695 -0.18857417 -0.0055816389 0.13503496 -393.01678 0 1271500 -393.01678 -393.01678 -0.099737978 -0.06638762 -0.22907542 -0.0037508908 -393.01678 0 1271600 -393.01678 -393.01678 -0.039971874 -0.060169467 -0.0012362837 -0.058509872 -393.01678 0 1271700 -393.01678 -393.01678 -0.018027273 -0.01587203 -0.020155143 -0.018054645 -393.01678 0 1271800 -393.01678 -393.01678 0.00030189112 0.00021361834 0.00028904651 0.00040300851 -393.01678 0 1271900 -393.01678 -393.01678 7.775807e-07 -2.3514776e-06 8.5069145e-07 3.8335282e-06 -393.01678 0 1272000 -393.01678 -393.01678 1.0696153e-08 8.1214007e-08 5.7046125e-08 -1.0617167e-07 -393.01678 0 1272054 -393.01678 -393.01678 -1.2436195e-08 -1.4498116e-08 -1.7161254e-08 -5.6492132e-09 -393.01678 0 Loop time of 1.11021 on 1 procs for 1069 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 = -393.016489869 -393.01678225 -393.01678225 Force two-norm initial, final = 0.219487 2.9202e-11 Force max component initial, final = 0.189634 2.06463e-11 Final line search alpha, max atom move = 1 2.06463e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98099 | 0.98099 | 0.98099 | 0.0 | 88.36 Neigh | 0.00948 | 0.00948 | 0.00948 | 0.0 | 0.85 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 1.95 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.08 Other | | 0.09698 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272054 -392.98273 -392.98273 74.441803 -126.21015 52.141913 297.39365 -392.98273 0 1272100 -392.98369 -392.98369 2.6753832 5.0541186 0.54292699 2.4291041 -392.98369 0 1272200 -392.98372 -392.98372 -0.37623024 0.51983082 -0.010739594 -1.637782 -392.98372 0 1272300 -392.98372 -392.98372 -1.4222522 -1.0252619 -2.0285756 -1.2129191 -392.98372 0 1272400 -392.98372 -392.98372 0.060069741 -0.11846228 0.65618691 -0.3575154 -392.98372 0 1272500 -392.98372 -392.98372 -0.041716285 -0.033525494 -0.042542313 -0.049081048 -392.98372 0 1272600 -392.98372 -392.98372 0.00018138483 0.00022864869 -0.000110406 0.0004259118 -392.98372 0 1272700 -392.98372 -392.98372 -1.4372801e-05 -3.8924365e-06 4.8225923e-06 -4.4048558e-05 -392.98372 0 1272800 -392.98372 -392.98372 6.9752978e-08 1.4892062e-07 1.6621808e-07 -1.0587977e-07 -392.98372 0 1272844 -392.98372 -392.98372 -8.7737799e-08 -6.9009005e-08 -9.4824087e-08 -9.9380305e-08 -392.98372 0 Loop time of 0.62379 on 1 procs for 790 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 = -392.982729578 -392.983722088 -392.983722088 Force two-norm initial, final = 0.40521 1.89641e-10 Force max component initial, final = 0.357811 1.19551e-10 Final line search alpha, max atom move = 1 1.19551e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51142 | 0.51142 | 0.51142 | 0.0 | 81.99 Neigh | 0.012994 | 0.012994 | 0.012994 | 0.0 | 2.08 Comm | 0.031253 | 0.031253 | 0.031253 | 0.0 | 5.01 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.11 Other | | 0.0673 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272844 -392.93643 -392.93643 111.47813 -139.13364 63.965654 409.60239 -392.93643 0 1272900 -392.93823 -392.93823 -2.9390711 2.7845424 -7.7120695 -3.8896861 -392.93823 0 1273000 -392.93828 -392.93828 1.4682305 1.4608224 0.41910861 2.5247605 -392.93828 0 1273100 -392.93828 -392.93828 1.7927398 1.7648433 3.047327 0.56604906 -392.93828 0 1273200 -392.93828 -392.93828 1.1478443 0.99444183 2.1072113 0.34187989 -392.93828 0 1273300 -392.93828 -392.93828 -0.57287024 -0.92018222 -0.10800916 -0.69041934 -392.93828 0 1273400 -392.93828 -392.93828 -0.0044039209 -0.60128804 0.65738685 -0.069310573 -392.93828 0 1273500 -392.93828 -392.93828 0.081443037 0.32876428 -0.18698157 0.1025464 -392.93828 0 1273600 -392.93828 -392.93828 0.038685833 0.033622851 0.028646996 0.053787653 -392.93828 0 1273630 -392.93828 -392.93828 -0.0074793554 -0.0067419124 -0.0074420583 -0.0082540954 -392.93828 0 Loop time of 0.506934 on 1 procs for 786 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 = -392.936426596 -392.938281659 -392.938281659 Force two-norm initial, final = 0.542557 2.0266e-05 Force max component initial, final = 0.492866 9.93016e-06 Final line search alpha, max atom move = 1 9.93016e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41756 | 0.41756 | 0.41756 | 0.0 | 82.37 Neigh | 0.019542 | 0.019542 | 0.019542 | 0.0 | 3.85 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 3.35 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.13 Other | | 0.05202 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273630 -392.88454 -392.88454 146.55555 -118.76262 76.29888 482.13039 -392.88454 0 1273700 -392.88699 -392.88699 -2.9214968 -4.0974697 -1.1514056 -3.515615 -392.88699 0 1273800 -392.88708 -392.88708 -0.1473333 0.33841266 1.1276952 -1.9081078 -392.88708 0 1273900 -392.88708 -392.88708 0.29376271 -0.13246593 1.0479236 -0.03416952 -392.88708 0 1274000 -392.88708 -392.88708 1.0839136 1.0530598 1.0240823 1.1745988 -392.88708 0 1274100 -392.88708 -392.88708 -0.0063284594 0.17969294 -0.016365832 -0.18231249 -392.88708 0 1274200 -392.88708 -392.88708 0.0041280545 0.0098280948 0.0052122227 -0.0026561541 -392.88708 0 1274205 -392.88708 -392.88708 -0.0037141508 -0.0033922683 -0.0044685569 -0.0032816271 -392.88708 0 Loop time of 0.391183 on 1 procs for 575 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 = -392.88454448 -392.887079357 -392.887079357 Force two-norm initial, final = 0.624123 9.65672e-06 Force max component initial, final = 0.580231 5.37857e-06 Final line search alpha, max atom move = 1 5.37857e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31857 | 0.31857 | 0.31857 | 0.0 | 81.44 Neigh | 0.021639 | 0.021639 | 0.021639 | 0.0 | 5.53 Comm | 0.012862 | 0.012862 | 0.012862 | 0.0 | 3.29 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.13 Other | | 0.0375 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274205 -392.92372 -392.92372 -111.67906 -37.967187 15.341568 -312.41158 -392.92372 0 1274300 -392.92493 -392.92493 4.8077387 -2.211822 6.4860959 10.148942 -392.92493 0 1274400 -392.92493 -392.92493 0.35156754 0.38207978 0.015514464 0.65710837 -392.92493 0 1274500 -392.92493 -392.92493 -0.0023272448 0.027021824 -0.090753598 0.056750039 -392.92493 0 1274600 -392.92493 -392.92493 -3.8833643e-05 -0.001266549 -0.00084053106 0.0019905792 -392.92493 0 1274700 -392.92493 -392.92493 1.3934858e-07 -2.8373208e-08 3.8239714e-07 6.4021804e-08 -392.92493 0 1274776 -392.92493 -392.92493 -2.7389267e-09 7.187614e-09 -6.6287903e-09 -8.7756039e-09 -392.92493 0 Loop time of 0.504852 on 1 procs for 571 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 = -392.92371841 -392.924932656 -392.924932656 Force two-norm initial, final = 0.393435 1.77775e-11 Force max component initial, final = 0.376062 1.05644e-11 Final line search alpha, max atom move = 1 1.05644e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41056 | 0.41056 | 0.41056 | 0.0 | 81.32 Neigh | 0.0158 | 0.0158 | 0.0158 | 0.0 | 3.13 Comm | 0.012264 | 0.012264 | 0.012264 | 0.0 | 2.43 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.10 Other | | 0.06564 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274776 -392.87386 -392.87386 148.26177 -111.77472 94.699791 461.86025 -392.87386 0 1274800 -392.87602 -392.87602 -14.048932 -63.682067 8.6298063 12.905464 -392.87602 0 1274900 -392.87623 -392.87623 -1.7647714 1.7438898 -2.3328659 -4.7053382 -392.87623 0 1275000 -392.87623 -392.87623 -0.14403258 -0.66077889 0.79940979 -0.57072865 -392.87623 0 1275100 -392.87623 -392.87623 -0.041613152 -0.0082196745 0.074279908 -0.19089969 -392.87623 0 1275200 -392.87623 -392.87623 0.026150112 0.012014386 0.046855509 0.019580441 -392.87623 0 1275300 -392.87623 -392.87623 -0.00096326898 0.00015777579 1.060196e-05 -0.0030581847 -392.87623 0 1275400 -392.87623 -392.87623 8.1253081e-05 -4.8393201e-06 1.7563266e-05 0.0002310353 -392.87623 0 1275500 -392.87623 -392.87623 1.7545192e-05 1.7027443e-05 1.7951877e-05 1.7656257e-05 -392.87623 0 1275577 -392.87623 -392.87623 -6.0701876e-09 -5.4142014e-09 -9.4005088e-09 -3.3958527e-09 -392.87623 0 Loop time of 0.690706 on 1 procs for 801 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.873860854 -392.876231967 -392.876231967 Force two-norm initial, final = 0.602044 2.21579e-11 Force max component initial, final = 0.555863 1.13155e-11 Final line search alpha, max atom move = 1 1.13155e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59316 | 0.59316 | 0.59316 | 0.0 | 85.88 Neigh | 0.026016 | 0.026016 | 0.026016 | 0.0 | 3.77 Comm | 0.01774 | 0.01774 | 0.01774 | 0.0 | 2.57 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.05294 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275577 -392.82752 -392.82752 141.57086 -117.11519 95.461656 446.36612 -392.82752 0 1275600 -392.8295 -392.8295 -1.686761 4.3054708 -2.4498633 -6.9158904 -392.8295 0 1275700 -392.82971 -392.82971 -7.2679235 -5.3318126 -10.087366 -6.3845918 -392.82971 0 1275800 -392.82972 -392.82972 -1.8656919 -2.231948 -2.183867 -1.1812605 -392.82972 0 1275900 -392.82972 -392.82972 -0.52658189 -0.28493531 -1.2687992 -0.026011161 -392.82972 0 1276000 -392.82972 -392.82972 0.19265568 -0.019704029 0.26447325 0.33319782 -392.82972 0 1276100 -392.82972 -392.82972 0.11354755 0.23008903 0.10190351 0.0086501141 -392.82972 0 1276200 -392.82972 -392.82972 0.12744484 0.047971087 0.15406425 0.18029919 -392.82972 0 1276300 -392.82972 -392.82972 0.0093278894 0.020147015 0.033188888 -0.025352235 -392.82972 0 1276400 -392.82972 -392.82972 0.0072973812 0.0062490302 0.0083342493 0.0073088641 -392.82972 0 1276500 -392.82972 -392.82972 1.5184435e-05 2.4810242e-05 9.70872e-06 1.1034345e-05 -392.82972 0 1276600 -392.82972 -392.82972 1.4921535e-06 2.5225222e-06 -1.9297834e-08 1.9732361e-06 -392.82972 0 1276700 -392.82972 -392.82972 1.9120079e-08 7.9993066e-08 -5.5995694e-08 3.3362866e-08 -392.82972 0 1276800 -392.82972 -392.82972 3.0971343e-09 -1.0530274e-08 3.9318014e-08 -1.9496337e-08 -392.82972 0 1276820 -392.82972 -392.82972 -7.3037602e-09 -9.9452676e-09 -6.2902341e-09 -5.6757789e-09 -392.82972 0 Loop time of 0.997971 on 1 procs for 1243 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 = -392.827524909 -392.829717357 -392.829717357 Force two-norm initial, final = 0.585019 1.92409e-11 Force max component initial, final = 0.537338 1.19774e-11 Final line search alpha, max atom move = 1 1.19774e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80551 | 0.80551 | 0.80551 | 0.0 | 80.71 Neigh | 0.036525 | 0.036525 | 0.036525 | 0.0 | 3.66 Comm | 0.041445 | 0.041445 | 0.041445 | 0.0 | 4.15 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.10 Other | | 0.1132 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276820 -392.78607 -392.78607 133.8982 -86.608673 90.112801 398.19047 -392.78607 0 1276900 -392.78781 -392.78781 1.3683806 -22.67233 6.0866036 20.690868 -392.78781 0 1277000 -392.78784 -392.78784 0.66494848 -0.69471247 -0.48993447 3.1794924 -392.78784 0 1277100 -392.78784 -392.78784 0.28139402 0.16495649 0.34264046 0.3365851 -392.78784 0 1277200 -392.78784 -392.78784 0.00013810174 -0.00016557452 0.00046162872 0.00011825102 -392.78784 0 1277300 -392.78784 -392.78784 -4.3019757e-05 1.0258738e-06 -8.9501777e-05 -4.0583366e-05 -392.78784 0 1277400 -392.78784 -392.78784 1.67422e-07 2.1332864e-07 8.9012352e-08 1.99925e-07 -392.78784 0 1277405 -392.78784 -392.78784 -1.3407066e-07 -1.4444016e-07 -1.0950059e-07 -1.4827122e-07 -392.78784 0 Loop time of 0.628129 on 1 procs for 585 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 = -392.786069612 -392.78783663 -392.78783663 Force two-norm initial, final = 0.518842 2.84372e-10 Force max component initial, final = 0.479451 1.78513e-10 Final line search alpha, max atom move = 1 1.78513e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4549 | 0.4549 | 0.4549 | 0.0 | 72.42 Neigh | 0.084627 | 0.084627 | 0.084627 | 0.0 | 13.47 Comm | 0.016061 | 0.016061 | 0.016061 | 0.0 | 2.56 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.11 Other | | 0.07177 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277405 -392.75147 -392.75147 119.98044 -45.898761 79.300268 326.53981 -392.75147 0 1277500 -392.7527 -392.7527 5.1378218 8.2405032 5.9135506 1.2594115 -392.7527 0 1277600 -392.7527 -392.7527 0.94262746 2.9054177 1.7594017 -1.836937 -392.7527 0 1277700 -392.7527 -392.7527 1.0931348 1.3212766 2.5924064 -0.63427873 -392.7527 0 1277800 -392.75271 -392.75271 -0.68847645 -0.1124852 -1.3807317 -0.57221244 -392.75271 0 1277900 -392.75271 -392.75271 0.01240788 -0.067738582 -0.03107215 0.13603437 -392.75271 0 1278000 -392.75271 -392.75271 0.024481743 0.033600026 -0.0031040939 0.042949296 -392.75271 0 1278100 -392.75271 -392.75271 0.00062322089 0.020426022 -0.016508495 -0.0020478643 -392.75271 0 1278200 -392.75271 -392.75271 6.5833841e-06 6.009682e-05 0.000160795 -0.00020114167 -392.75271 0 1278230 -392.75271 -392.75271 2.9220683e-05 3.0959098e-05 1.2037496e-05 4.4665454e-05 -392.75271 0 Loop time of 0.597378 on 1 procs for 825 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 = -392.751466015 -392.752706658 -392.752706658 Force two-norm initial, final = 0.42278 1.40914e-07 Force max component initial, final = 0.393262 5.37895e-08 Final line search alpha, max atom move = 1 5.37895e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49188 | 0.49188 | 0.49188 | 0.0 | 82.34 Neigh | 0.020458 | 0.020458 | 0.020458 | 0.0 | 3.42 Comm | 0.019856 | 0.019856 | 0.019856 | 0.0 | 3.32 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.13 Other | | 0.06426 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278230 -392.72511 -392.72511 101.59143 -9.4312529 64.765939 249.43961 -392.72511 0 1278300 -392.72584 -392.72584 -5.9385248 -12.968363 -4.8181293 -0.029082672 -392.72584 0 1278400 -392.72586 -392.72586 0.039027745 1.2397117 -0.12090215 -1.0017263 -392.72586 0 1278500 -392.72586 -392.72586 -0.58998829 -0.48456993 -1.1504248 -0.13497012 -392.72586 0 1278600 -392.72586 -392.72586 -0.0036558844 -0.0037053919 0.018774423 -0.026036684 -392.72586 0 1278700 -392.72586 -392.72586 -0.027395707 -0.02843976 -0.096279774 0.042532412 -392.72586 0 1278800 -392.72586 -392.72586 0.0057747534 0.015346711 0.0059199781 -0.0039424291 -392.72586 0 1278900 -392.72586 -392.72586 -8.813926e-05 -0.00011589128 -0.00017131124 2.2784731e-05 -392.72586 0 1279000 -392.72586 -392.72586 -2.5192355e-08 3.7598754e-07 3.4553698e-07 -7.9710158e-07 -392.72586 0 1279100 -392.72586 -392.72586 1.271231e-08 2.8050081e-08 -6.7298347e-09 1.6816684e-08 -392.72586 0 1279122 -392.72586 -392.72586 5.8459632e-10 -5.1533726e-09 -7.0419536e-09 1.3949115e-08 -392.72586 0 Loop time of 0.802508 on 1 procs for 892 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.725105106 -392.725862178 -392.725862178 Force two-norm initial, final = 0.322062 2.2143e-11 Force max component initial, final = 0.300466 1.68024e-11 Final line search alpha, max atom move = 1 1.68024e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66658 | 0.66658 | 0.66658 | 0.0 | 83.06 Neigh | 0.031143 | 0.031143 | 0.031143 | 0.0 | 3.88 Comm | 0.021012 | 0.021012 | 0.021012 | 0.0 | 2.62 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.11 Other | | 0.08269 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279122 -392.70781 -392.70781 67.002972 0.10748685 40.070415 160.83102 -392.70781 0 1279200 -392.70813 -392.70813 3.2474483 -0.072055753 3.2510271 6.5633735 -392.70813 0 1279300 -392.70814 -392.70814 0.97596763 0.97964433 0.75571482 1.1925438 -392.70814 0 1279400 -392.70814 -392.70814 0.97931746 1.5219102 0.58081375 0.8352284 -392.70814 0 1279500 -392.70814 -392.70814 -0.61429071 -2.136365 -1.7248932 2.0183861 -392.70814 0 1279600 -392.70814 -392.70814 0.035994194 0.1284972 -0.060307806 0.039793188 -392.70814 0 1279700 -392.70814 -392.70814 6.9991291e-05 9.8123855e-05 4.8936173e-05 6.2913846e-05 -392.70814 0 1279800 -392.70814 -392.70814 8.8709002e-06 -1.341092e-05 3.7663385e-05 2.3602354e-06 -392.70814 0 1279890 -392.70814 -392.70814 -1.0706812e-08 -1.6244044e-08 -7.7565269e-09 -8.1198658e-09 -392.70814 0 Loop time of 0.557119 on 1 procs for 768 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 = -392.707812244 -392.708142917 -392.708142917 Force two-norm initial, final = 0.207309 5.43041e-11 Force max component initial, final = 0.193764 1.95727e-11 Final line search alpha, max atom move = 1 1.95727e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46422 | 0.46422 | 0.46422 | 0.0 | 83.33 Neigh | 0.014803 | 0.014803 | 0.014803 | 0.0 | 2.66 Comm | 0.018185 | 0.018185 | 0.018185 | 0.0 | 3.26 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.13 Other | | 0.05906 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279890 -392.69956 -392.69956 24.545302 -7.6103009 13.615934 67.630272 -392.69956 0 1279900 -392.69962 -392.69962 34.441117 10.465792 49.939429 42.91813 -392.69962 0 1280000 -392.69963 -392.69963 0.26896204 0.077272861 0.3675907 0.36202256 -392.69963 0 1280100 -392.69963 -392.69963 0.1799756 0.10649858 0.053293942 0.38013428 -392.69963 0 1280200 -392.69963 -392.69963 0.035763571 0.083554738 -0.030046618 0.053782593 -392.69963 0 1280300 -392.69963 -392.69963 0.024485933 0.039614295 0.019716903 0.014126602 -392.69963 0 1280400 -392.69963 -392.69963 0.0013486075 0.0077068923 -0.0028584514 -0.00080261845 -392.69963 0 1280500 -392.69963 -392.69963 0.00049242994 0.00086635342 0.00021754631 0.0003933901 -392.69963 0 1280600 -392.69963 -392.69963 2.062624e-05 -1.6633681e-05 -1.6694869e-05 9.520727e-05 -392.69963 0 1280700 -392.69963 -392.69963 7.5188442e-09 7.3900794e-09 -1.0366392e-08 2.5532845e-08 -392.69963 0 1280713 -392.69963 -392.69963 -1.3867448e-09 1.3356149e-08 -6.8295248e-08 5.0778865e-08 -392.69963 0 Loop time of 0.870112 on 1 procs for 823 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.69956476 -392.699630305 -392.699630305 Force two-norm initial, final = 0.08718 1.04512e-10 Force max component initial, final = 0.0814878 8.22923e-11 Final line search alpha, max atom move = 1 8.22923e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72989 | 0.72989 | 0.72989 | 0.0 | 83.88 Neigh | 0.0049586 | 0.0049586 | 0.0049586 | 0.0 | 0.57 Comm | 0.019044 | 0.019044 | 0.019044 | 0.0 | 2.19 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.10 Other | | 0.1152 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280713 -392.70004 -392.70004 -6.2749058 2.9053065 -4.8991549 -16.830869 -392.70004 0 1280800 -392.70005 -392.70005 -0.027442164 -0.087182863 0.15329815 -0.14844178 -392.70005 0 1280900 -392.70005 -392.70005 0.27019512 0.20780604 0.36384328 0.23893604 -392.70005 0 1281000 -392.70005 -392.70005 -0.037066708 0.041327621 -0.22850674 0.075978995 -392.70005 0 1281100 -392.70005 -392.70005 0.0081933733 0.0086839544 -0.0066341342 0.0225303 -392.70005 0 1281200 -392.70005 -392.70005 -0.0019962325 -0.0026619246 -0.0015357583 -0.0017910145 -392.70005 0 1281300 -392.70005 -392.70005 -0.00011803704 -0.00010910545 -5.1035613e-05 -0.00019397005 -392.70005 0 1281400 -392.70005 -392.70005 -6.1122384e-08 5.5917909e-08 1.5663904e-07 -3.959241e-07 -392.70005 0 1281500 -392.70005 -392.70005 -1.3442389e-08 -4.2137377e-09 -2.5971257e-08 -1.0142173e-08 -392.70005 0 1281600 -392.70005 -392.70005 8.653867e-10 -2.4226919e-09 3.4802338e-09 1.5386183e-09 -392.70005 0 1281603 -392.70005 -392.70005 -1.311315e-09 9.7096045e-10 -3.3822271e-09 -1.5226783e-09 -392.70005 0 Loop time of 0.631752 on 1 procs for 890 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 = -392.70004157 -392.700051404 -392.700051404 Force two-norm initial, final = 0.0234061 5.46504e-12 Force max component initial, final = 0.0202804 4.07539e-12 Final line search alpha, max atom move = 1 4.07539e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53929 | 0.53929 | 0.53929 | 0.0 | 85.36 Neigh | 0.0031672 | 0.0031672 | 0.0031672 | 0.0 | 0.50 Comm | 0.019923 | 0.019923 | 0.019923 | 0.0 | 3.15 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.14 Other | | 0.06832 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281603 -392.7094 -392.7094 -41.727254 4.3791126 -25.771675 -103.7892 -392.7094 0 1281700 -392.70955 -392.70955 5.8537589 8.5184476 4.4067213 4.6361079 -392.70955 0 1281800 -392.70955 -392.70955 0.12422023 0.065768297 0.097329552 0.20956284 -392.70955 0 1281900 -392.70955 -392.70955 0.18152246 0.3867233 0.15043456 0.0074095244 -392.70955 0 1282000 -392.70955 -392.70955 0.013822247 0.11274319 0.0070022911 -0.078278738 -392.70955 0 1282100 -392.70955 -392.70955 0.0045186654 -0.0020773749 0.0419759 -0.026342529 -392.70955 0 1282200 -392.70955 -392.70955 0.0017133065 -0.0010327161 0.010408253 -0.0042356174 -392.70955 0 1282300 -392.70955 -392.70955 0.00017510911 0.00014766881 0.00025151685 0.00012614166 -392.70955 0 1282400 -392.70955 -392.70955 8.1998678e-09 1.2244124e-08 -3.2654971e-08 4.5010451e-08 -392.70955 0 1282416 -392.70955 -392.70955 -2.7159493e-07 -5.1116478e-07 -1.1964359e-07 -1.8397643e-07 -392.70955 0 Loop time of 0.597259 on 1 procs for 813 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 = -392.709404497 -392.709551692 -392.709551692 Force two-norm initial, final = 0.133896 6.74056e-10 Force max component initial, final = 0.12506 6.15869e-10 Final line search alpha, max atom move = 1 6.15869e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51047 | 0.51047 | 0.51047 | 0.0 | 85.47 Neigh | 0.0063889 | 0.0063889 | 0.0063889 | 0.0 | 1.07 Comm | 0.018505 | 0.018505 | 0.018505 | 0.0 | 3.10 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.13 Other | | 0.06096 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282416 -392.72796 -392.72796 -81.829197 -1.8958622 -53.307616 -190.28411 -392.72796 0 1282500 -392.72844 -392.72844 8.5839632 12.080676 6.3531236 7.3180901 -392.72844 0 1282600 -392.72845 -392.72845 -0.017000416 -0.043077113 -0.10353788 0.095613748 -392.72845 0 1282700 -392.72845 -392.72845 -0.094871989 -0.033048797 -0.091239528 -0.16032764 -392.72845 0 1282746 -392.72845 -392.72845 -0.00062480239 -0.0019852381 -0.00010091234 0.0002117433 -392.72845 0 Loop time of 0.495548 on 1 procs for 330 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 = -392.727962564 -392.728448147 -392.728448147 Force two-norm initial, final = 0.246892 6.23235e-06 Force max component initial, final = 0.229264 2.39153e-06 Final line search alpha, max atom move = 1 2.39153e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38899 | 0.38899 | 0.38899 | 0.0 | 78.50 Neigh | 0.018028 | 0.018028 | 0.018028 | 0.0 | 3.64 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 5.05 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.07 Other | | 0.0631 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13161 ave 13161 max 13161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13161 Ave neighs/atom = 113.457 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282746 -392.75557 -392.75557 -103.13897 18.699639 -70.189653 -257.92688 -392.75557 0 1282800 -392.75644 -392.75644 -9.023388 2.3712705 -26.117245 -3.3241899 -392.75644 0 1282900 -392.75647 -392.75647 -1.0412074 -1.2421732 -0.15549152 -1.7259575 -392.75647 0 1283000 -392.75647 -392.75647 -0.40668582 -0.82183929 0.066048828 -0.46426699 -392.75647 0 1283100 -392.75648 -392.75648 0.18411817 0.16335022 0.15426375 0.23474053 -392.75648 0 1283200 -392.75648 -392.75648 -0.2067391 -0.29279327 -0.056693139 -0.27073089 -392.75648 0 1283300 -392.75648 -392.75648 -0.0075026738 -0.033701889 -0.015216146 0.026410014 -392.75648 0 1283361 -392.75648 -392.75648 0.0023605876 -0.00041488982 0.0026070095 0.004889643 -392.75648 0 Loop time of 0.834471 on 1 procs for 615 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 = -392.755566293 -392.7564752 -392.7564752 Force two-norm initial, final = 0.334928 9.25416e-06 Force max component initial, final = 0.310719 5.8906e-06 Final line search alpha, max atom move = 1 5.8906e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69206 | 0.69206 | 0.69206 | 0.0 | 82.93 Neigh | 0.030404 | 0.030404 | 0.030404 | 0.0 | 3.64 Comm | 0.013668 | 0.013668 | 0.013668 | 0.0 | 1.64 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.07 Other | | 0.09767 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13181 ave 13181 max 13181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13181 Ave neighs/atom = 113.629 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283361 -392.79118 -392.79118 -109.09132 58.906928 -79.4341 -306.74678 -392.79118 0 1283400 -392.79242 -392.79242 -11.67427 -46.89552 19.191539 -7.3188286 -392.79242 0 1283500 -392.79249 -392.79249 -2.4652419 0.55882497 -2.4263719 -5.5281787 -392.79249 0 1283600 -392.79249 -392.79249 -0.18746112 -0.27476822 -0.0067533178 -0.28086181 -392.79249 0 1283700 -392.79249 -392.79249 0.083850946 -0.020509797 0.073123438 0.1989392 -392.79249 0 1283800 -392.79249 -392.79249 -0.001056241 -0.11043345 0.057139051 0.050125672 -392.79249 0 1283900 -392.79249 -392.79249 0.00070689176 0.00067183966 0.00074278071 0.00070605491 -392.79249 0 1284000 -392.79249 -392.79249 -1.1680482e-05 2.4691364e-05 -1.5973108e-05 -4.3759704e-05 -392.79249 0 1284100 -392.79249 -392.79249 2.1490849e-07 8.6439328e-07 -1.5193008e-07 -6.7737724e-08 -392.79249 0 1284195 -392.79249 -392.79249 -2.0670818e-08 5.7024649e-09 -3.5773996e-08 -3.1940924e-08 -392.79249 0 Loop time of 1.1128 on 1 procs for 834 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 = -392.791177723 -392.792494914 -392.792494914 Force two-norm initial, final = 0.402773 6.11454e-11 Force max component initial, final = 0.369463 4.30819e-11 Final line search alpha, max atom move = 1 4.30819e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93983 | 0.93983 | 0.93983 | 0.0 | 84.46 Neigh | 0.03295 | 0.03295 | 0.03295 | 0.0 | 2.96 Comm | 0.032766 | 0.032766 | 0.032766 | 0.0 | 2.94 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.07 Other | | 0.1063 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284195 -392.83294 -392.83294 -108.20625 99.815065 -85.619217 -338.8146 -392.83294 0 1284200 -392.83388 -392.83388 -67.380204 -54.901836 265.72259 -412.96137 -392.83388 0 1284300 -392.83459 -392.83459 -2.4058994 -8.5211035 -0.44252914 1.7459343 -392.83459 0 1284400 -392.83459 -392.83459 -0.52014048 0.064471902 -1.7869405 0.16204716 -392.83459 0 1284500 -392.83459 -392.83459 -0.072903247 -0.0021984048 -0.26843126 0.051919921 -392.83459 0 1284600 -392.83459 -392.83459 -0.27692797 -0.29738839 -0.27629741 -0.25709812 -392.83459 0 1284700 -392.83459 -392.83459 -1.0860035e-05 5.1613704e-05 -0.00014056291 5.6369101e-05 -392.83459 0 1284790 -392.83459 -392.83459 -2.0812513e-05 -1.3133321e-05 -2.6123198e-05 -2.3181021e-05 -392.83459 0 Loop time of 0.526635 on 1 procs for 595 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 = -392.83294233 -392.834592122 -392.834592122 Force two-norm initial, final = 0.453832 4.54393e-08 Force max component initial, final = 0.408006 3.14541e-08 Final line search alpha, max atom move = 1 3.14541e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40817 | 0.40817 | 0.40817 | 0.0 | 77.51 Neigh | 0.036211 | 0.036211 | 0.036211 | 0.0 | 6.88 Comm | 0.013256 | 0.013256 | 0.013256 | 0.0 | 2.52 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.10 Other | | 0.06832 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284790 -392.87841 -392.87841 -113.35761 113.57694 -87.579398 -366.07037 -392.87841 0 1284800 -392.87983 -392.87983 31.860075 -120.4331 71.117173 144.89615 -392.87983 0 1284900 -392.88035 -392.88035 3.0014541 1.40815 2.0753132 5.5208992 -392.88035 0 1285000 -392.88035 -392.88035 0.03679336 -0.11380228 0.14542751 0.078754845 -392.88035 0 1285100 -392.88035 -392.88035 0.05342217 -0.18960128 -0.015481913 0.36534971 -392.88035 0 1285200 -392.88035 -392.88035 -0.20858636 -0.32802145 -0.0904386 -0.20729902 -392.88035 0 1285300 -392.88035 -392.88035 -0.00052934061 -0.00046338089 -0.00085867586 -0.00026596508 -392.88035 0 1285400 -392.88035 -392.88035 -7.2207262e-07 -7.925281e-07 -5.5078803e-07 -8.2290174e-07 -392.88035 0 1285455 -392.88035 -392.88035 1.1999237e-06 8.4199825e-07 1.390468e-06 1.367305e-06 -392.88035 0 Loop time of 0.880476 on 1 procs for 665 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 = -392.878411762 -392.880351337 -392.880351337 Force two-norm initial, final = 0.490607 2.59457e-09 Force max component initial, final = 0.440739 1.67387e-09 Final line search alpha, max atom move = 1 1.67387e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76136 | 0.76136 | 0.76136 | 0.0 | 86.47 Neigh | 0.033282 | 0.033282 | 0.033282 | 0.0 | 3.78 Comm | 0.014525 | 0.014525 | 0.014525 | 0.0 | 1.65 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.07 Other | | 0.0706 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285455 -392.92544 -392.92544 -120.37204 106.90366 -84.614456 -383.40532 -392.92544 0 1285500 -392.92738 -392.92738 -5.1308523 -9.1729247 0.76146164 -6.981094 -392.92738 0 1285600 -392.9275 -392.9275 -1.3767418 -3.7023459 -0.16229857 -0.26558104 -392.9275 0 1285700 -392.9275 -392.9275 -0.71079447 -0.19176859 -2.1918079 0.2511931 -392.9275 0 1285800 -392.9275 -392.9275 -0.00157434 0.020178192 -0.028484274 0.0035830624 -392.9275 0 1285900 -392.9275 -392.9275 0.1461745 0.17521081 0.10230293 0.16100977 -392.9275 0 1286000 -392.9275 -392.9275 0.099077125 0.097644783 0.13136993 0.068216667 -392.9275 0 1286100 -392.9275 -392.9275 0.03659743 0.048540316 0.013884831 0.047367143 -392.9275 0 1286200 -392.9275 -392.9275 0.0041296933 0.0059686427 0.0034886749 0.0029317622 -392.9275 0 1286295 -392.9275 -392.9275 -1.6253802e-05 -0.00035639048 0.00013218005 0.00017544902 -392.9275 0 Loop time of 1.16479 on 1 procs for 840 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 = -392.925436716 -392.927501417 -392.927501417 Force two-norm initial, final = 0.507159 5.33214e-07 Force max component initial, final = 0.461512 4.28801e-07 Final line search alpha, max atom move = 1 4.28801e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9112 | 0.9112 | 0.9112 | 0.0 | 78.23 Neigh | 0.065891 | 0.065891 | 0.065891 | 0.0 | 5.66 Comm | 0.059325 | 0.059325 | 0.059325 | 0.0 | 5.09 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.07 Other | | 0.1274 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286295 -392.96999 -392.96999 -96.436362 135.79517 -74.457703 -350.64655 -392.96999 0 1286300 -392.97093 -392.97093 -21.667328 74.507846 257.63745 -397.14728 -392.97093 0 1286400 -392.97167 -392.97167 2.2991463 0.48403232 3.2971486 3.116258 -392.97167 0 1286500 -392.97167 -392.97167 0.078913477 -0.63731393 0.26543548 0.60861888 -392.97167 0 1286600 -392.97167 -392.97167 0.025936087 -0.033792275 -0.14490586 0.2565064 -392.97167 0 1286671 -392.97167 -392.97167 -0.0010627704 0.0035242051 -0.0071493122 0.00043679577 -392.97167 0 Loop time of 0.567734 on 1 procs for 376 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 = -392.969992571 -392.97167207 -392.97167207 Force two-norm initial, final = 0.476053 9.89922e-06 Force max component initial, final = 0.421986 8.60318e-06 Final line search alpha, max atom move = 1 8.60318e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43464 | 0.43464 | 0.43464 | 0.0 | 76.56 Neigh | 0.046822 | 0.046822 | 0.046822 | 0.0 | 8.25 Comm | 0.034084 | 0.034084 | 0.034084 | 0.0 | 6.00 Output | 0.02403 | 0.02403 | 0.02403 | 0.0 | 4.23 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.06 Other | | 0.0278 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286671 -393.00567 -393.00567 -60.363058 149.83783 -61.552511 -269.37449 -393.00567 0 1286700 -393.00655 -393.00655 13.9864 25.639071 0.91339083 15.406738 -393.00655 0 1286800 -393.00664 -393.00664 -2.7676721 14.52145 -18.207586 -4.6168803 -393.00664 0 1286900 -393.00665 -393.00665 0.45966461 0.048350805 -0.1275343 1.4581773 -393.00665 0 1287000 -393.00665 -393.00665 -0.093068238 0.12015098 -0.32189202 -0.077463675 -393.00665 0 1287100 -393.00665 -393.00665 -0.077927402 0.099747591 -0.25736648 -0.076163314 -393.00665 0 1287200 -393.00665 -393.00665 -0.050471571 -0.079131634 -0.031841359 -0.040441718 -393.00665 0 1287300 -393.00665 -393.00665 -0.012397787 -0.015746013 0.01053828 -0.031985627 -393.00665 0 1287400 -393.00665 -393.00665 -0.0006938553 -0.0009309401 -0.001222976 7.2350196e-05 -393.00665 0 1287500 -393.00665 -393.00665 -2.2359915e-05 -5.1497918e-05 -3.6683502e-05 2.1101674e-05 -393.00665 0 1287600 -393.00665 -393.00665 -5.3272736e-07 -5.9724286e-07 -2.9707861e-07 -7.038606e-07 -393.00665 0 1287613 -393.00665 -393.00665 1.9175795e-08 3.4104326e-09 1.917789e-08 3.4939064e-08 -393.00665 0 Loop time of 1.05276 on 1 procs for 942 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 = -393.005673395 -393.006651989 -393.006651989 Force two-norm initial, final = 0.388574 5.2972e-11 Force max component initial, final = 0.324123 4.20474e-11 Final line search alpha, max atom move = 1 4.20474e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81935 | 0.81935 | 0.81935 | 0.0 | 77.83 Neigh | 0.059289 | 0.059289 | 0.059289 | 0.0 | 5.63 Comm | 0.040887 | 0.040887 | 0.040887 | 0.0 | 3.88 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.08 Other | | 0.1322 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287613 -393.02646 -393.02646 -31.813356 112.26003 -54.065023 -153.63508 -393.02646 0 1287700 -393.02678 -393.02678 4.5521374 2.3036524 7.9455735 3.4071864 -393.02678 0 1287800 -393.02678 -393.02678 0.97837811 2.9553266 1.5810966 -1.6012888 -393.02678 0 1287900 -393.02678 -393.02678 0.0046271738 0.054756375 -0.20542368 0.16454883 -393.02678 0 1288000 -393.02678 -393.02678 -0.0042813942 -0.0058462256 -0.0068320551 -0.00016590204 -393.02678 0 1288100 -393.02678 -393.02678 1.3738387e-07 4.3696362e-07 1.170653e-06 -1.195465e-06 -393.02678 0 1288200 -393.02678 -393.02678 9.6370579e-08 4.0119679e-08 1.5075651e-07 9.823555e-08 -393.02678 0 1288234 -393.02678 -393.02678 2.5512627e-08 5.7395755e-08 4.8396174e-09 1.4302508e-08 -393.02678 0 Loop time of 0.795577 on 1 procs for 621 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 = -393.026459707 -393.026784604 -393.026784604 Force two-norm initial, final = 0.243356 7.70773e-11 Force max component initial, final = 0.18484 6.90361e-11 Final line search alpha, max atom move = 1 6.90361e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5967 | 0.5967 | 0.5967 | 0.0 | 75.00 Neigh | 0.046732 | 0.046732 | 0.046732 | 0.0 | 5.87 Comm | 0.028814 | 0.028814 | 0.028814 | 0.0 | 3.62 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.06 Other | | 0.1227 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288234 -393.02831 -393.02831 4.1117904 62.805773 -43.828508 -6.6418933 -393.02831 0 1288300 -393.02834 -393.02834 -1.156617 -1.1943992 -0.85539925 -1.4200525 -393.02834 0 1288400 -393.02834 -393.02834 -0.58818093 -0.22483181 -0.86739468 -0.67231631 -393.02834 0 1288500 -393.02834 -393.02834 -0.44924926 -0.72883585 -0.42636665 -0.19254529 -393.02834 0 1288600 -393.02834 -393.02834 0.15727499 0.19989509 0.28974638 -0.017816482 -393.02834 0 1288700 -393.02835 -393.02835 0.011469737 0.073077002 0.037709265 -0.076377056 -393.02835 0 1288800 -393.02835 -393.02835 0.0020780368 -0.011249626 0.070308485 -0.052824749 -393.02835 0 1288900 -393.02835 -393.02835 0.001369626 -0.0043524969 -0.0015205067 0.0099818817 -393.02835 0 1288979 -393.02835 -393.02835 0.00094894796 0.0021374987 0.00095952788 -0.00025018269 -393.02835 0 Loop time of 0.858403 on 1 procs for 745 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 = -393.028314673 -393.028345164 -393.028345164 Force two-norm initial, final = 0.0937982 2.91866e-06 Force max component initial, final = 0.0755584 2.5713e-06 Final line search alpha, max atom move = 1 2.5713e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72259 | 0.72259 | 0.72259 | 0.0 | 84.18 Neigh | 0.023568 | 0.023568 | 0.023568 | 0.0 | 2.75 Comm | 0.031991 | 0.031991 | 0.031991 | 0.0 | 3.73 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.013402 | 0.013402 | 0.013402 | 0.0 | 1.56 Other | | 0.06669 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13218 Ave neighs/atom = 113.948 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288979 -393.00933 -393.00933 51.591897 19.263017 -26.515805 162.02848 -393.00933 0 1289000 -393.00967 -393.00967 -4.2207996 -8.8165697 -0.87901131 -2.9668177 -393.00967 0 1289100 -393.00971 -393.00971 -1.0305543 -0.37977805 -0.26960864 -2.4422762 -393.00971 0 1289200 -393.00971 -393.00971 -0.78993503 -1.0161846 -2.2624845 0.90886409 -393.00971 0 1289300 -393.00971 -393.00971 -0.41171652 -0.56895701 -0.63595457 -0.03023798 -393.00971 0 1289400 -393.00971 -393.00971 -0.014387771 -0.054340632 -0.029619783 0.040797101 -393.00971 0 1289500 -393.00971 -393.00971 0.0093282842 -0.0022260397 -0.010865927 0.041076819 -393.00971 0 1289600 -393.00971 -393.00971 0.0085716081 0.0038670567 0.010810717 0.011037051 -393.00971 0 1289681 -393.00971 -393.00971 -0.013043489 -0.02083152 -0.0062738601 -0.012025087 -393.00971 0 Loop time of 0.501027 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009329825 -393.009714969 -393.009714969 Force two-norm initial, final = 0.208235 3.17811e-05 Force max component initial, final = 0.194929 2.5064e-05 Final line search alpha, max atom move = 1 2.5064e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42055 | 0.42055 | 0.42055 | 0.0 | 83.94 Neigh | 0.0098147 | 0.0098147 | 0.0098147 | 0.0 | 1.96 Comm | 0.016239 | 0.016239 | 0.016239 | 0.0 | 3.24 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.13 Other | | 0.05362 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289681 -392.97101 -392.97101 93.401832 -35.811111 -8.5267535 324.54336 -392.97101 0 1289700 -392.97213 -392.97213 16.183748 -13.080207 41.82693 19.804521 -392.97213 0 1289800 -392.97233 -392.97233 -2.384378 -2.4820091 -2.0902968 -2.580828 -392.97233 0 1289900 -392.97233 -392.97233 -0.10561562 1.2716206 -0.59435531 -0.99411215 -392.97233 0 1290000 -392.97233 -392.97233 0.15168522 0.20082343 0.16155449 0.092677737 -392.97233 0 1290100 -392.97233 -392.97233 0.11323609 0.14165133 0.042388888 0.15566807 -392.97233 0 1290200 -392.97233 -392.97233 0.00011840654 0.00033192698 0.00019129838 -0.00016800573 -392.97233 0 1290300 -392.97233 -392.97233 -0.00012166991 -0.00030856416 0.00033257485 -0.00038902042 -392.97233 0 1290400 -392.97233 -392.97233 -6.8551194e-07 -4.6092092e-07 -6.1860169e-07 -9.7701321e-07 -392.97233 0 1290428 -392.97233 -392.97233 -1.3036794e-07 -2.4294016e-07 -1.2225061e-07 -2.5913049e-08 -392.97233 0 Loop time of 1.00156 on 1 procs for 747 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 = -392.971011421 -392.972334194 -392.972334194 Force two-norm initial, final = 0.409064 9.99462e-10 Force max component initial, final = 0.390472 2.92375e-10 Final line search alpha, max atom move = 1 2.92375e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84654 | 0.84654 | 0.84654 | 0.0 | 84.52 Neigh | 0.02946 | 0.02946 | 0.02946 | 0.0 | 2.94 Comm | 0.04694 | 0.04694 | 0.04694 | 0.0 | 4.69 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.013009 | 0.013009 | 0.013009 | 0.0 | 1.30 Other | | 0.06546 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290428 -392.91773 -392.91773 137.05552 -68.667626 15.219871 464.61431 -392.91773 0 1290500 -392.92024 -392.92024 3.2779981 4.5062902 5.5196001 -0.19189616 -392.92024 0 1290600 -392.92027 -392.92027 -0.051104721 -0.0041062591 -0.062074267 -0.087133636 -392.92027 0 1290700 -392.92027 -392.92027 -0.43491994 -0.32825767 -0.60330252 -0.37319962 -392.92027 0 1290800 -392.92027 -392.92027 -0.032783046 0.021910345 -0.25087607 0.13061659 -392.92027 0 1290900 -392.92027 -392.92027 -0.0047904668 -0.0026773514 -0.0047464249 -0.0069476242 -392.92027 0 1291000 -392.92027 -392.92027 -0.00011928167 -9.8213141e-05 -0.00010264856 -0.00015698332 -392.92027 0 1291100 -392.92027 -392.92027 -5.9833813e-06 -5.5072219e-06 -6.8647961e-06 -5.578126e-06 -392.92027 0 1291200 -392.92027 -392.92027 8.5527081e-09 9.9432765e-09 1.452712e-08 1.1877281e-09 -392.92027 0 1291203 -392.92027 -392.92027 -3.8772035e-09 -5.3891769e-09 -3.7440764e-09 -2.4983573e-09 -392.92027 0 Loop time of 1.08522 on 1 procs for 775 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.917726986 -392.92027362 -392.92027362 Force two-norm initial, final = 0.586944 1.23124e-11 Force max component initial, final = 0.559074 6.4876e-12 Final line search alpha, max atom move = 1 6.4876e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91884 | 0.91884 | 0.91884 | 0.0 | 84.67 Neigh | 0.03818 | 0.03818 | 0.03818 | 0.0 | 3.52 Comm | 0.022279 | 0.022279 | 0.022279 | 0.0 | 2.05 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.07 Other | | 0.105 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291203 -392.85629 -392.85629 180.28403 -66.766666 41.510606 566.10816 -392.85629 0 1291300 -392.85988 -392.85988 -5.0618094 -2.0284977 8.6723288 -21.829259 -392.85988 0 1291400 -392.85992 -392.85992 -0.48865757 -1.841821 -0.85730905 1.2331574 -392.85992 0 1291500 -392.85992 -392.85992 0.073944031 -0.031883329 0.31988061 -0.066165192 -392.85992 0 1291600 -392.85992 -392.85992 -0.0003427256 0.004217928 0.0058928776 -0.011138982 -392.85992 0 1291700 -392.85992 -392.85992 -1.028648e-05 -5.2405048e-06 -1.2865236e-05 -1.27537e-05 -392.85992 0 1291800 -392.85992 -392.85992 1.9625765e-08 4.4682589e-08 -7.2043152e-09 2.1399021e-08 -392.85992 0 1291849 -392.85992 -392.85992 -1.4296803e-09 -3.0050162e-09 6.649757e-09 -7.9337815e-09 -392.85992 0 Loop time of 0.878641 on 1 procs for 646 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 = -392.856287615 -392.859921777 -392.859921777 Force two-norm initial, final = 0.713048 1.37075e-11 Force max component initial, final = 0.681342 9.54698e-12 Final line search alpha, max atom move = 1 9.54698e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72427 | 0.72427 | 0.72427 | 0.0 | 82.43 Neigh | 0.023644 | 0.023644 | 0.023644 | 0.0 | 2.69 Comm | 0.030264 | 0.030264 | 0.030264 | 0.0 | 3.44 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.06 Other | | 0.09983 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 113.707 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291849 -392.79369 -392.79369 202.86652 -58.955092 55.455057 612.0996 -392.79369 0 1291900 -392.79765 -392.79765 5.8429303 -10.323354 13.055926 14.796218 -392.79765 0 1292000 -392.79783 -392.79783 0.16076007 -0.82317676 -0.93441803 2.239875 -392.79783 0 1292100 -392.79783 -392.79783 0.03057844 0.041252382 0.01589756 0.034585378 -392.79783 0 1292200 -392.79783 -392.79783 0.027077522 0.043264636 0.032624824 0.0053431054 -392.79783 0 1292270 -392.79783 -392.79783 -0.0040282948 -0.0039656683 -0.003976859 -0.0041423572 -392.79783 0 Loop time of 0.399436 on 1 procs for 421 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 = -392.793686015 -392.797826686 -392.797826686 Force two-norm initial, final = 0.769595 8.45039e-06 Force max component initial, final = 0.736901 4.98616e-06 Final line search alpha, max atom move = 1 4.98616e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27417 | 0.27417 | 0.27417 | 0.0 | 68.64 Neigh | 0.085472 | 0.085472 | 0.085472 | 0.0 | 21.40 Comm | 0.010322 | 0.010322 | 0.010322 | 0.0 | 2.58 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.09 Other | | 0.02904 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292270 -392.73504 -392.73504 200.48185 -58.324086 55.237878 604.53176 -392.73504 0 1292300 -392.73872 -392.73872 -4.3710339 -11.202077 -5.1693026 3.2582776 -392.73872 0 1292400 -392.73899 -392.73899 -1.2034775 -1.5519427 -1.2725903 -0.78589942 -392.73899 0 1292500 -392.739 -392.739 -0.21658992 -0.45599982 0.2414768 -0.43524674 -392.739 0 1292600 -392.739 -392.739 -0.078122644 -0.25775991 0.10382904 -0.080437066 -392.739 0 1292700 -392.739 -392.739 0.48692457 0.84672685 0.43076649 0.18328035 -392.739 0 1292776 -392.739 -392.739 0.0014594298 -0.025720823 0.010995429 0.019103683 -392.739 0 Loop time of 0.344507 on 1 procs for 506 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 = -392.735035844 -392.73899965 -392.73899965 Force two-norm initial, final = 0.759531 4.11545e-05 Force max component initial, final = 0.728028 3.0991e-05 Final line search alpha, max atom move = 1 3.0991e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27743 | 0.27743 | 0.27743 | 0.0 | 80.53 Neigh | 0.020583 | 0.020583 | 0.020583 | 0.0 | 5.97 Comm | 0.0116 | 0.0116 | 0.0116 | 0.0 | 3.37 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.13 Other | | 0.03433 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292776 -392.68279 -392.68279 166.54444 -90.912775 45.751603 544.7945 -392.68279 0 1292800 -392.68565 -392.68565 -15.65835 -50.855382 37.000544 -33.120211 -392.68565 0 1292900 -392.68593 -392.68593 -0.16459222 -4.6642701 3.5799796 0.59051381 -392.68593 0 1293000 -392.68594 -392.68594 1.43247 2.0371053 1.9809343 0.27937032 -392.68594 0 1293100 -392.68594 -392.68594 0.010188772 -0.056274428 0.039531088 0.047309657 -392.68594 0 1293200 -392.68594 -392.68594 0.0042082322 0.0025631878 0.0054893821 0.0045721267 -392.68594 0 1293300 -392.68594 -392.68594 7.6946618e-08 3.3283925e-07 2.9848902e-07 -4.0048841e-07 -392.68594 0 1293393 -392.68594 -392.68594 -2.7994953e-10 1.7969438e-08 -8.4797504e-09 -1.0329536e-08 -392.68594 0 Loop time of 0.412684 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.682788718 -392.685941244 -392.685941244 Force two-norm initial, final = 0.68959 2.99334e-11 Force max component initial, final = 0.656306 2.16576e-11 Final line search alpha, max atom move = 1 2.16576e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33552 | 0.33552 | 0.33552 | 0.0 | 81.30 Neigh | 0.021597 | 0.021597 | 0.021597 | 0.0 | 5.23 Comm | 0.013818 | 0.013818 | 0.013818 | 0.0 | 3.35 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.13 Other | | 0.04114 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293393 -392.63665 -392.63665 124.34991 -111.64697 32.341493 452.35521 -392.63665 0 1293400 -392.6382 -392.6382 -18.562755 -38.133698 -20.98654 3.4319734 -392.6382 0 1293500 -392.63883 -392.63883 1.2450791 -1.5820282 -1.031759 6.3490245 -392.63883 0 1293600 -392.63884 -392.63884 0.021378429 0.092793845 0.013153243 -0.0418118 -392.63884 0 1293700 -392.63884 -392.63884 0.033488604 0.0049704627 0.041732276 0.053763074 -392.63884 0 1293800 -392.63884 -392.63884 -0.0051218178 0.00099962407 -0.0025819367 -0.013783141 -392.63884 0 1293900 -392.63884 -392.63884 -2.6676535e-08 1.8044111e-06 -3.4034006e-06 1.5189599e-06 -392.63884 0 1294000 -392.63884 -392.63884 2.8208578e-07 -2.0901119e-07 5.9327e-07 4.6199852e-07 -392.63884 0 1294084 -392.63884 -392.63884 2.2079366e-09 1.0158968e-09 3.5579703e-09 2.0499428e-09 -392.63884 0 Loop time of 0.555245 on 1 procs for 691 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.63664959 -392.638836788 -392.638836788 Force two-norm initial, final = 0.581274 6.81298e-12 Force max component initial, final = 0.545098 4.28813e-12 Final line search alpha, max atom move = 1 4.28813e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41691 | 0.41691 | 0.41691 | 0.0 | 75.09 Neigh | 0.017172 | 0.017172 | 0.017172 | 0.0 | 3.09 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 2.57 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.02066 | 0.02066 | 0.02066 | 0.0 | 3.72 Other | | 0.08613 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294084 -392.59745 -392.59745 109.73422 -66.349442 23.277379 372.27472 -392.59745 0 1294100 -392.59879 -392.59879 3.0420742 12.026247 -14.154564 11.254539 -392.59879 0 1294200 -392.59897 -392.59897 -1.2630485 1.8668316 -1.5700905 -4.0858866 -392.59897 0 1294300 -392.59897 -392.59897 0.0017419115 -0.0067140857 0.284207 -0.27226718 -392.59897 0 1294400 -392.59897 -392.59897 -0.065727354 -0.030071021 0.067709082 -0.23482012 -392.59897 0 1294500 -392.59897 -392.59897 0.00056111843 2.6563842e-06 8.422812e-06 0.0016722761 -392.59897 0 1294600 -392.59897 -392.59897 -0.00011993989 0.00081149072 -0.00074046713 -0.00043084327 -392.59897 0 1294700 -392.59897 -392.59897 2.8847122e-07 -2.118265e-07 -4.6407941e-07 1.5413196e-06 -392.59897 0 1294734 -392.59897 -392.59897 4.7425198e-06 6.486768e-06 2.3863472e-06 5.3544443e-06 -392.59897 0 Loop time of 0.43313 on 1 procs for 650 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 = -392.597448683 -392.598969816 -392.598969816 Force two-norm initial, final = 0.472769 1.05722e-08 Force max component initial, final = 0.448694 7.82057e-09 Final line search alpha, max atom move = 1 7.82057e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35176 | 0.35176 | 0.35176 | 0.0 | 81.21 Neigh | 0.022625 | 0.022625 | 0.022625 | 0.0 | 5.22 Comm | 0.014407 | 0.014407 | 0.014407 | 0.0 | 3.33 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.13 Other | | 0.04364 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13148 ave 13148 max 13148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13148 Ave neighs/atom = 113.345 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294734 -392.56711 -392.56711 95.179109 -21.144365 13.612416 293.06928 -392.56711 0 1294800 -392.56806 -392.56806 -5.4845248 -1.5710236 -11.697577 -3.1849739 -392.56806 0 1294900 -392.56807 -392.56807 -1.616662 -2.0228484 -2.1192812 -0.70785648 -392.56807 0 1295000 -392.56807 -392.56807 -0.24631714 -0.0111266 -0.24435653 -0.48346831 -392.56807 0 1295100 -392.56807 -392.56807 -0.0084545529 -0.0037834893 -0.01613495 -0.0054452193 -392.56807 0 1295200 -392.56807 -392.56807 0.00028277372 0.00014456532 0.00034321045 0.0003605454 -392.56807 0 1295300 -392.56807 -392.56807 2.1190826e-09 4.4011731e-08 1.9449354e-09 -3.9599419e-08 -392.56807 0 1295373 -392.56807 -392.56807 9.8789829e-11 5.3894589e-10 -9.2472035e-10 6.8214395e-10 -392.56807 0 Loop time of 0.429501 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.567110097 -392.568073971 -392.568073971 Force two-norm initial, final = 0.367758 2.77033e-12 Force max component initial, final = 0.353296 1.11494e-12 Final line search alpha, max atom move = 1 1.11494e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34906 | 0.34906 | 0.34906 | 0.0 | 81.27 Neigh | 0.022081 | 0.022081 | 0.022081 | 0.0 | 5.14 Comm | 0.014705 | 0.014705 | 0.014705 | 0.0 | 3.42 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.13 Other | | 0.04298 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295373 -392.54631 -392.54631 67.476617 -2.2262303 -2.42503 207.08111 -392.54631 0 1295400 -392.54676 -392.54676 3.1460377 2.1426908 3.8222014 3.4732209 -392.54676 0 1295500 -392.54679 -392.54679 0.54755559 1.4459225 -1.1808826 1.3776269 -392.54679 0 1295600 -392.54679 -392.54679 -0.1996178 -0.22718478 -0.26131277 -0.11035584 -392.54679 0 1295700 -392.54679 -392.54679 -0.15162125 -0.063080849 -0.24737511 -0.14440777 -392.54679 0 1295800 -392.54679 -392.54679 -0.012056732 -0.015092483 -0.016101333 -0.0049763802 -392.54679 0 1295807 -392.54679 -392.54679 0.0040988729 0.0035638321 0.0036130274 0.005119759 -392.54679 0 Loop time of 0.354323 on 1 procs for 434 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 = -392.546311279 -392.546794134 -392.546794134 Force two-norm initial, final = 0.258861 8.79754e-06 Force max component initial, final = 0.249678 6.17273e-06 Final line search alpha, max atom move = 1 6.17273e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29343 | 0.29343 | 0.29343 | 0.0 | 82.81 Neigh | 0.0068641 | 0.0068641 | 0.0068641 | 0.0 | 1.94 Comm | 0.009619 | 0.009619 | 0.009619 | 0.0 | 2.71 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.11 Other | | 0.04392 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295807 -392.53466 -392.53466 36.649712 -3.7945133 -7.544119 121.28777 -392.53466 0 1295900 -392.53483 -392.53483 -3.3740416 -6.0845842 -0.38103605 -3.6565044 -392.53483 0 1296000 -392.53483 -392.53483 -0.023745325 0.057991453 -0.061057337 -0.068170092 -392.53483 0 1296100 -392.53483 -392.53483 -0.0069682808 -0.010010977 -0.026062806 0.01516894 -392.53483 0 1296200 -392.53483 -392.53483 -0.029591923 -0.030936369 -0.029344647 -0.028494754 -392.53483 0 1296206 -392.53483 -392.53483 -0.0094421349 -0.0071359677 -0.0058112093 -0.015379228 -392.53483 0 Loop time of 0.502528 on 1 procs for 399 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 = -392.534664763 -392.534826365 -392.534826365 Force two-norm initial, final = 0.151578 2.18507e-05 Force max component initial, final = 0.146254 1.85445e-05 Final line search alpha, max atom move = 1 1.85445e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40327 | 0.40327 | 0.40327 | 0.0 | 80.25 Neigh | 0.0048032 | 0.0048032 | 0.0048032 | 0.0 | 0.96 Comm | 0.033067 | 0.033067 | 0.033067 | 0.0 | 6.58 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0051353 | 0.0051353 | 0.0051353 | 0.0 | 1.02 Other | | 0.05616 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13140 ave 13140 max 13140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13140 Ave neighs/atom = 113.276 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296206 -392.53153 -392.53153 10.342508 -3.5732779 -4.4491563 39.049957 -392.53153 0 1296300 -392.53155 -392.53155 -1.3435947 -1.0796226 -1.9351434 -1.0160182 -392.53155 0 1296400 -392.53155 -392.53155 -0.0034648706 -0.018497677 0.0012072003 0.0068958644 -392.53155 0 1296500 -392.53155 -392.53155 -9.9891123e-06 -0.00015221724 0.00024105509 -0.00011880519 -392.53155 0 1296579 -392.53155 -392.53155 2.333094e-07 -7.8563201e-07 1.2336309e-06 2.5192929e-07 -392.53155 0 Loop time of 0.323688 on 1 procs for 373 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 = -392.531530924 -392.531547795 -392.531547795 Force two-norm initial, final = 0.049004 3.52871e-09 Force max component initial, final = 0.0470911 1.4877e-09 Final line search alpha, max atom move = 1 1.4877e-09 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26838 | 0.26838 | 0.26838 | 0.0 | 82.91 Neigh | 0.0034652 | 0.0034652 | 0.0034652 | 0.0 | 1.07 Comm | 0.0089993 | 0.0089993 | 0.0089993 | 0.0 | 2.78 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.12 Other | | 0.0424 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13133 ave 13133 max 13133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13133 Ave neighs/atom = 113.216 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296579 -392.53677 -392.53677 -9.9559528 8.9802359 0.68637077 -39.534465 -392.53677 0 1296600 -392.5368 -392.5368 -1.0680296 -1.4915557 -0.99198104 -0.72055205 -392.5368 0 1296700 -392.5368 -392.5368 -0.36243882 -1.1088263 0.36532019 -0.3438104 -392.5368 0 1296800 -392.5368 -392.5368 -0.030434218 -0.5460741 -0.17968566 0.63445711 -392.5368 0 1296900 -392.5368 -392.5368 -0.088756462 0.034735156 -0.17598153 -0.12502301 -392.5368 0 1297000 -392.5368 -392.5368 0.033908025 0.053845877 0.02161906 0.026259137 -392.5368 0 1297100 -392.5368 -392.5368 -0.00013057343 0.00085748624 -0.014407656 0.01315845 -392.5368 0 1297200 -392.5368 -392.5368 -3.4405418e-05 -0.00014953529 -8.8557689e-05 0.00013487672 -392.5368 0 1297300 -392.5368 -392.5368 2.9003816e-05 0.00010572957 -8.4885693e-05 6.616757e-05 -392.5368 0 1297361 -392.5368 -392.5368 -4.9167689e-09 2.4987574e-08 -1.5075635e-08 -2.4662246e-08 -392.5368 0 Loop time of 0.529804 on 1 procs for 782 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.53676541 -392.536800328 -392.536800328 Force two-norm initial, final = 0.0525062 6.86214e-11 Force max component initial, final = 0.0476763 3.01326e-11 Final line search alpha, max atom move = 1 3.01326e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45121 | 0.45121 | 0.45121 | 0.0 | 85.17 Neigh | 0.0031021 | 0.0031021 | 0.0031021 | 0.0 | 0.59 Comm | 0.016883 | 0.016883 | 0.016883 | 0.0 | 3.19 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.14 Other | | 0.05771 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297361 -392.55092 -392.55092 -39.698036 3.9355721 2.1287947 -125.15847 -392.55092 0 1297400 -392.55114 -392.55114 0.39433566 -6.0656058 -2.3023064 9.5509192 -392.55114 0 1297500 -392.55115 -392.55115 -1.0361137 -1.154476 -0.70528367 -1.2485814 -392.55115 0 1297600 -392.55115 -392.55115 -0.11847519 -0.12842883 -0.24047066 0.013473909 -392.55115 0 1297700 -392.55115 -392.55115 -0.12476281 -0.22446727 -0.10536568 -0.044455459 -392.55115 0 1297800 -392.55115 -392.55115 -8.2261775e-05 -0.0046005705 0.0029662647 0.0013875204 -392.55115 0 1297900 -392.55115 -392.55115 -0.0043231835 -0.0018333094 -0.0023371733 -0.0087990677 -392.55115 0 1298000 -392.55115 -392.55115 5.4973244e-07 -2.284437e-06 -1.1106758e-05 1.5040392e-05 -392.55115 0 1298100 -392.55115 -392.55115 -1.2977791e-07 -6.8444158e-07 2.8665907e-07 8.4487743e-09 -392.55115 0 1298163 -392.55115 -392.55115 2.6666418e-10 3.7461534e-09 -1.199261e-08 9.0464497e-09 -392.55115 0 Loop time of 0.683414 on 1 procs for 802 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 = -392.55091612 -392.551147296 -392.551147296 Force two-norm initial, final = 0.158056 3.07758e-11 Force max component initial, final = 0.15093 1.44607e-11 Final line search alpha, max atom move = 1 1.44607e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5268 | 0.5268 | 0.5268 | 0.0 | 77.08 Neigh | 0.013276 | 0.013276 | 0.013276 | 0.0 | 1.94 Comm | 0.018085 | 0.018085 | 0.018085 | 0.0 | 2.65 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.11 Other | | 0.1243 | | | 18.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298163 -392.5747 -392.5747 -69.632272 9.0109857 -6.2327787 -211.67502 -392.5747 0 1298200 -392.57529 -392.57529 -5.5034882 -12.901367 -26.444861 22.835763 -392.57529 0 1298300 -392.57532 -392.57532 0.74754428 3.8548523 1.2211411 -2.8333606 -392.57532 0 1298400 -392.57532 -392.57532 -0.0017036744 0.24703062 -0.32446233 0.072320686 -392.57532 0 1298485 -392.57532 -392.57532 0.0093736364 0.012147943 0.0089870821 0.0069858842 -392.57532 0 Loop time of 0.296635 on 1 procs for 322 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.574699277 -392.575323057 -392.575323057 Force two-norm initial, final = 0.266213 2.36318e-05 Force max component initial, final = 0.255241 1.46459e-05 Final line search alpha, max atom move = 1 1.46459e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22889 | 0.22889 | 0.22889 | 0.0 | 77.16 Neigh | 0.0285 | 0.0285 | 0.0285 | 0.0 | 9.61 Comm | 0.0088558 | 0.0088558 | 0.0088558 | 0.0 | 2.99 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.10 Other | | 0.03004 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298485 -392.60836 -392.60836 -91.793842 36.739015 -20.444668 -291.67587 -392.60836 0 1298500 -392.60933 -392.60933 14.963321 17.822286 12.074569 14.993109 -392.60933 0 1298600 -392.60952 -392.60952 0.36872599 -0.19730592 -2.986999 4.2904829 -392.60952 0 1298700 -392.60952 -392.60952 -0.058284488 -1.0757214 0.56668004 0.3341879 -392.60952 0 1298800 -392.60952 -392.60952 0.13747511 0.55188845 -0.22430985 0.084846718 -392.60952 0 1298900 -392.60952 -392.60952 0.0087711719 0.021595256 0.033515346 -0.028797086 -392.60952 0 1298951 -392.60952 -392.60952 -0.010004365 -0.0039254996 -0.014435779 -0.011651817 -392.60952 0 Loop time of 0.304254 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.608355044 -392.609520704 -392.609520704 Force two-norm initial, final = 0.369045 4.75509e-05 Force max component initial, final = 0.351658 1.74012e-05 Final line search alpha, max atom move = 1 1.74012e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24532 | 0.24532 | 0.24532 | 0.0 | 80.63 Neigh | 0.017278 | 0.017278 | 0.017278 | 0.0 | 5.68 Comm | 0.010479 | 0.010479 | 0.010479 | 0.0 | 3.44 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.13 Other | | 0.03069 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298951 -392.65097 -392.65097 -97.961917 86.478956 -27.121531 -353.24318 -392.65097 0 1299000 -392.65261 -392.65261 9.3959846 11.66906 53.012423 -36.493529 -392.65261 0 1299100 -392.65268 -392.65268 -4.8773957 -4.6125725 -3.934778 -6.0848366 -392.65268 0 1299200 -392.65268 -392.65268 -0.12084674 -0.48064543 0.70061337 -0.58250818 -392.65268 0 1299300 -392.65268 -392.65268 0.24056682 0.39311081 0.044242038 0.28434761 -392.65268 0 1299400 -392.65268 -392.65268 0.0098957645 0.09480677 -0.14236911 0.077249636 -392.65268 0 1299451 -392.65268 -392.65268 0.009178627 0.019027717 0.011768698 -0.0032605338 -392.65268 0 Loop time of 0.721727 on 1 procs for 500 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.650973879 -392.652677154 -392.652677154 Force two-norm initial, final = 0.455587 2.73194e-05 Force max component initial, final = 0.425804 2.29282e-05 Final line search alpha, max atom move = 1 2.29282e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53752 | 0.53752 | 0.53752 | 0.0 | 74.48 Neigh | 0.061298 | 0.061298 | 0.061298 | 0.0 | 8.49 Comm | 0.042936 | 0.042936 | 0.042936 | 0.0 | 5.95 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.07 Other | | 0.07941 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299451 -392.7005 -392.7005 -107.74849 116.59683 -35.533231 -404.30906 -392.7005 0 1299500 -392.70265 -392.70265 -4.6333311 -26.224614 -0.80711949 13.13174 -392.70265 0 1299600 -392.70276 -392.70276 0.04292783 -0.82931842 1.4365421 -0.47844021 -392.70276 0 1299700 -392.70276 -392.70276 -0.018370542 0.19691931 -0.18406719 -0.067963749 -392.70276 0 1299800 -392.70276 -392.70276 0.0072367949 -0.029994649 0.08345741 -0.031752376 -392.70276 0 1299900 -392.70276 -392.70276 -6.0424664e-05 -0.00034004823 0.00024418953 -8.5415295e-05 -392.70276 0 1300000 -392.70276 -392.70276 -5.8696343e-07 2.8844491e-05 -3.2510763e-05 1.9053821e-06 -392.70276 0 1300100 -392.70276 -392.70276 -4.9031761e-08 -1.8159482e-06 1.6830404e-06 -1.4187485e-08 -392.70276 0 1300160 -392.70276 -392.70276 -1.6803192e-08 -2.2188615e-08 -1.4228333e-08 -1.3992628e-08 -392.70276 0 Loop time of 0.876776 on 1 procs for 709 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.700498235 -392.702759757 -392.702759757 Force two-norm initial, final = 0.527157 4.98288e-11 Force max component initial, final = 0.487257 2.67295e-11 Final line search alpha, max atom move = 1 2.67295e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7148 | 0.7148 | 0.7148 | 0.0 | 81.53 Neigh | 0.035258 | 0.035258 | 0.035258 | 0.0 | 4.02 Comm | 0.060524 | 0.060524 | 0.060524 | 0.0 | 6.90 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.07 Other | | 0.06545 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300160 -392.75579 -392.75579 -149.50451 72.411179 -47.332703 -473.59201 -392.75579 0 1300200 -392.75868 -392.75868 20.551317 1.6593221 37.912931 22.081697 -392.75868 0 1300300 -392.75887 -392.75887 -0.1727711 -0.025312888 0.049401806 -0.54240221 -392.75887 0 1300400 -392.75887 -392.75887 0.075450812 0.67089815 0.45228371 -0.89682943 -392.75887 0 1300500 -392.75888 -392.75888 0.043122018 0.012940806 -0.41036308 0.52678833 -392.75888 0 1300600 -392.75888 -392.75888 0.1784239 -0.15485941 0.31396685 0.37616427 -392.75888 0 1300700 -392.75888 -392.75888 0.002116301 0.0055442374 -0.00090275414 0.0017074198 -392.75888 0 1300800 -392.75888 -392.75888 0.0097485043 -0.031847668 0.03387574 0.02721744 -392.75888 0 1300900 -392.75888 -392.75888 -0.0016294569 0.0010305396 -0.0020163567 -0.0039025535 -392.75888 0 1301000 -392.75888 -392.75888 1.5785895e-08 2.5280828e-06 -2.6961379e-06 2.1541276e-07 -392.75888 0 1301100 -392.75888 -392.75888 -8.3905129e-10 -4.2228609e-10 -3.7859866e-09 1.6911188e-09 -392.75888 0 1301145 -392.75888 -392.75888 1.9086506e-09 1.5252566e-09 9.6805961e-10 3.2326356e-09 -392.75888 0 Loop time of 0.710315 on 1 procs for 985 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 = -392.755790199 -392.758875339 -392.758875339 Force two-norm initial, final = 0.601558 5.57546e-12 Force max component initial, final = 0.570623 3.89545e-12 Final line search alpha, max atom move = 1 3.89545e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57771 | 0.57771 | 0.57771 | 0.0 | 81.33 Neigh | 0.025147 | 0.025147 | 0.025147 | 0.0 | 3.54 Comm | 0.023871 | 0.023871 | 0.023871 | 0.0 | 3.36 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.14 Other | | 0.08238 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301145 -392.8167 -392.8167 -178.72204 46.475211 -53.905606 -528.73573 -392.8167 0 1301200 -392.8203 -392.8203 -8.3010982 -12.637087 -17.909659 5.6434515 -392.8203 0 1301300 -392.82041 -392.82041 -0.69146413 -0.30869256 -1.0790313 -0.68666854 -392.82041 0 1301400 -392.82043 -392.82043 0.2332215 0.52643382 -0.16671082 0.3399415 -392.82043 0 1301500 -392.82043 -392.82043 0.03625562 0.036108393 0.036231259 0.036427207 -392.82043 0 1301600 -392.82043 -392.82043 -0.059668263 -0.021405331 -0.12966477 -0.027934689 -392.82043 0 1301691 -392.82043 -392.82043 8.352358e-05 6.9034175e-05 -5.7490838e-05 0.0002390274 -392.82043 0 Loop time of 0.559962 on 1 procs for 546 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 = -392.816704886 -392.820425404 -392.820425404 Force two-norm initial, final = 0.665734 3.61414e-07 Force max component initial, final = 0.636876 2.87956e-07 Final line search alpha, max atom move = 1 2.87956e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42084 | 0.42084 | 0.42084 | 0.0 | 75.16 Neigh | 0.081052 | 0.081052 | 0.081052 | 0.0 | 14.47 Comm | 0.015125 | 0.015125 | 0.015125 | 0.0 | 2.70 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.10 Other | | 0.0423 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301691 -392.88046 -392.88046 -181.11173 47.001907 -49.698849 -540.63824 -392.88046 0 1301700 -392.88308 -392.88308 -105.41036 -72.301571 -28.08573 -215.84378 -392.88308 0 1301800 -392.88421 -392.88421 -27.39994 -42.262963 -12.701435 -27.235422 -392.88421 0 1301900 -392.88423 -392.88423 -0.76626697 -0.47300726 -2.8116719 0.98587829 -392.88423 0 1302000 -392.88423 -392.88423 -0.63648388 -0.63345768 -1.7714074 0.49541342 -392.88423 0 1302100 -392.88423 -392.88423 0.11755891 0.21704581 0.059857568 0.075773351 -392.88423 0 1302200 -392.88423 -392.88423 0.49832327 0.90062354 0.094067007 0.50027926 -392.88423 0 1302300 -392.88423 -392.88423 0.027700876 0.13222991 0.017745251 -0.066872528 -392.88423 0 1302400 -392.88423 -392.88423 0.037348968 0.053971516 0.036007962 0.022067427 -392.88423 0 1302500 -392.88423 -392.88423 0.0027569965 0.0016033694 0.0011726783 0.0054949416 -392.88423 0 1302600 -392.88423 -392.88423 -0.0005782645 0.00028058915 -0.00032920287 -0.0016861798 -392.88423 0 1302696 -392.88423 -392.88423 -7.1440266e-06 -6.8179545e-05 1.1185294e-05 3.5562171e-05 -392.88423 0 Loop time of 1.05825 on 1 procs for 1005 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 = -392.880462917 -392.884233195 -392.884233195 Force two-norm initial, final = 0.679268 1.0144e-07 Force max component initial, final = 0.650996 8.20538e-08 Final line search alpha, max atom move = 1 8.20538e-08 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88157 | 0.88157 | 0.88157 | 0.0 | 83.30 Neigh | 0.037982 | 0.037982 | 0.037982 | 0.0 | 3.59 Comm | 0.036212 | 0.036212 | 0.036212 | 0.0 | 3.42 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.08 Other | | 0.1014 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 103 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302696 -392.94159 -392.94159 -155.68709 59.013524 -30.604265 -495.47052 -392.94159 0 1302700 -392.94264 -392.94264 -625.71389 -962.94314 -491.38624 -422.81228 -392.94264 0 1302800 -392.94466 -392.94466 1.4849767 1.0242543 -1.7545034 5.1851791 -392.94466 0 1302900 -392.94469 -392.94469 -0.37657538 -3.3273925 4.0209259 -1.8232596 -392.94469 0 1303000 -392.94469 -392.94469 0.036004319 0.121872 -0.15313171 0.13927267 -392.94469 0 1303100 -392.94469 -392.94469 0.002803445 -0.091887911 0.056168631 0.044129614 -392.94469 0 1303200 -392.94469 -392.94469 0.00017556897 0.00015734198 -7.1640296e-05 0.00044100523 -392.94469 0 1303281 -392.94469 -392.94469 4.822746e-05 5.6354162e-05 5.2215725e-05 3.6112493e-05 -392.94469 0 Loop time of 0.579286 on 1 procs for 585 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 = -392.94159184 -392.944687151 -392.944687151 Force two-norm initial, final = 0.622938 1.03943e-07 Force max component initial, final = 0.59642 6.78036e-08 Final line search alpha, max atom move = 1 6.78036e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42415 | 0.42415 | 0.42415 | 0.0 | 73.22 Neigh | 0.039082 | 0.039082 | 0.039082 | 0.0 | 6.75 Comm | 0.030641 | 0.030641 | 0.030641 | 0.0 | 5.29 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.09 Other | | 0.0848 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 121 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303281 -392.99283 -392.99283 -114.0749 58.298199 -4.9020603 -395.62084 -392.99283 0 1303300 -392.99455 -392.99455 -19.431015 -12.951393 -25.66234 -19.679311 -392.99455 0 1303400 -392.99478 -392.99478 -0.74020816 -1.2656627 -1.7518783 0.79691658 -392.99478 0 1303500 -392.99478 -392.99478 0.57284879 0.19379236 1.1189337 0.4058203 -392.99478 0 1303600 -392.99479 -392.99479 -0.087003348 -0.14786585 -0.35074208 0.23759789 -392.99479 0 1303698 -392.99479 -392.99479 0.012171154 -0.011204608 0.018192784 0.029525285 -392.99479 0 Loop time of 0.336578 on 1 procs for 417 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.992830153 -392.994785425 -392.994785425 Force two-norm initial, final = 0.498627 6.26096e-05 Force max component initial, final = 0.476105 3.55385e-05 Final line search alpha, max atom move = 1 3.55385e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25725 | 0.25725 | 0.25725 | 0.0 | 76.43 Neigh | 0.041964 | 0.041964 | 0.041964 | 0.0 | 12.47 Comm | 0.0098379 | 0.0098379 | 0.0098379 | 0.0 | 2.92 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.12 Other | | 0.02708 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303698 -393.02759 -393.02759 -76.907543 14.691671 14.660465 -260.07477 -393.02759 0 1303700 -393.02764 -393.02764 -27.491619 -40.940991 -43.395437 1.8615705 -393.02764 0 1303800 -393.02844 -393.02844 -4.5784243 -12.12206 -1.4368464 -0.17636608 -393.02844 0 1303900 -393.02845 -393.02845 0.10746852 -0.60784598 0.051136929 0.87911461 -393.02845 0 1304000 -393.02845 -393.02845 0.27846413 0.30913795 0.33156258 0.19469186 -393.02845 0 1304100 -393.02845 -393.02845 0.028669662 0.030840669 0.027295955 0.027872364 -393.02845 0 1304168 -393.02845 -393.02845 -0.0062359882 -0.0033858992 -0.0082103914 -0.0071116741 -393.02845 0 Loop time of 0.328217 on 1 procs for 470 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 = -393.027590325 -393.028451154 -393.028451154 Force two-norm initial, final = 0.326202 1.37126e-05 Force max component initial, final = 0.31293 9.87773e-06 Final line search alpha, max atom move = 1 9.87773e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26105 | 0.26105 | 0.26105 | 0.0 | 79.53 Neigh | 0.025505 | 0.025505 | 0.025505 | 0.0 | 7.77 Comm | 0.011025 | 0.011025 | 0.011025 | 0.0 | 3.36 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.03 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.12 Other | | 0.03013 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304168 -393.04205 -393.04205 -30.701074 -33.913426 33.798126 -91.987923 -393.04205 0 1304200 -393.04219 -393.04219 -7.5070897 0.36421772 -25.848092 2.9626054 -393.04219 0 1304300 -393.04219 -393.04219 0.36340709 -1.5234065 2.5110092 0.10261858 -393.04219 0 1304400 -393.0422 -393.0422 -0.39798293 0.69442151 -1.8449555 -0.043414854 -393.0422 0 1304500 -393.0422 -393.0422 0.068513136 -0.17804762 0.43456431 -0.050977278 -393.0422 0 1304600 -393.0422 -393.0422 -0.0050180629 -0.0085806444 -0.0039909768 -0.0024825675 -393.0422 0 1304700 -393.0422 -393.0422 -0.0040403262 -0.0052771534 0.0023220093 -0.0091658345 -393.0422 0 1304800 -393.0422 -393.0422 -3.8464864e-05 -0.00027522932 0.00017373774 -1.3903008e-05 -393.0422 0 1304900 -393.0422 -393.0422 -9.871405e-08 -4.0876463e-07 -6.1794222e-07 7.305647e-07 -393.0422 0 1305000 -393.0422 -393.0422 -8.0582588e-08 -6.4571776e-08 -1.0604427e-07 -7.113172e-08 -393.0422 0 1305037 -393.0422 -393.0422 -1.6783192e-08 -1.8480681e-08 -1.1769483e-08 -2.0099413e-08 -393.0422 0 Loop time of 0.843377 on 1 procs for 869 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 = -393.042046195 -393.042196269 -393.042196269 Force two-norm initial, final = 0.130466 3.72352e-11 Force max component initial, final = 0.110671 2.41825e-11 Final line search alpha, max atom move = 1 2.41825e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69823 | 0.69823 | 0.69823 | 0.0 | 82.79 Neigh | 0.0073698 | 0.0073698 | 0.0073698 | 0.0 | 0.87 Comm | 0.018223 | 0.018223 | 0.018223 | 0.0 | 2.16 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.09 Other | | 0.1186 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305037 -393.03524 -393.03524 18.875106 -77.743302 50.131433 84.237188 -393.03524 0 1305100 -393.03534 -393.03534 -0.58742661 -0.29317465 -0.61581427 -0.8532909 -393.03534 0 1305200 -393.03534 -393.03534 0.15623601 -0.19233385 0.30854666 0.35249522 -393.03534 0 1305300 -393.03534 -393.03534 0.3488629 0.48447197 0.42030582 0.14181091 -393.03534 0 1305400 -393.03534 -393.03534 0.48555778 -0.055864595 0.59986363 0.91267431 -393.03534 0 1305500 -393.03534 -393.03534 -0.026046499 -0.019317997 -0.048990193 -0.0098313058 -393.03534 0 1305600 -393.03534 -393.03534 -0.0018872428 -0.0040880651 0.0032219442 -0.0047956075 -393.03534 0 1305700 -393.03534 -393.03534 -0.00037440806 -0.00028001214 -0.00054156527 -0.00030164676 -393.03534 0 1305800 -393.03534 -393.03534 -7.0887993e-07 -1.0312549e-06 -1.3046499e-06 2.0926496e-07 -393.03534 0 1305826 -393.03534 -393.03534 3.8773345e-08 3.3685313e-08 4.0605065e-08 4.2029657e-08 -393.03534 0 Loop time of 0.738656 on 1 procs for 789 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 = -393.035239615 -393.035339221 -393.035339221 Force two-norm initial, final = 0.153074 8.40083e-11 Force max component initial, final = 0.101342 5.05613e-11 Final line search alpha, max atom move = 1 5.05613e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62369 | 0.62369 | 0.62369 | 0.0 | 84.44 Neigh | 0.0051353 | 0.0051353 | 0.0051353 | 0.0 | 0.70 Comm | 0.031779 | 0.031779 | 0.031779 | 0.0 | 4.30 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.10 Other | | 0.07718 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305826 -393.00955 -393.00955 51.864383 -134.07722 59.073093 230.59727 -393.00955 0 1305900 -393.01014 -393.01014 -4.1021465 -4.7106419 -2.3766536 -5.2191438 -393.01014 0 1306000 -393.01015 -393.01015 -0.28720956 -0.092620694 0.41514337 -1.1841513 -393.01015 0 1306100 -393.01015 -393.01015 -0.73940277 -0.46670798 -1.4969633 -0.25453698 -393.01015 0 1306200 -393.01015 -393.01015 0.19587535 0.085104681 0.26545707 0.2370643 -393.01015 0 1306300 -393.01015 -393.01015 -0.010419362 0.011223389 -0.020886781 -0.021594693 -393.01015 0 1306400 -393.01015 -393.01015 -0.0050976674 -0.010363457 0.0050309674 -0.0099605125 -393.01015 0 1306500 -393.01015 -393.01015 0.00074392079 0.00013680194 -0.0011046171 0.0031995775 -393.01015 0 1306600 -393.01015 -393.01015 -6.4955308e-07 -3.5597601e-07 3.8286289e-07 -1.9755461e-06 -393.01015 0 1306700 -393.01015 -393.01015 4.5923849e-08 -4.3188189e-08 4.6199711e-08 1.3476002e-07 -393.01015 0 1306744 -393.01015 -393.01015 5.6540894e-10 -4.2561932e-11 -4.4886834e-11 1.7836756e-09 -393.01015 0 Loop time of 0.970815 on 1 procs for 918 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 = -393.009549577 -393.010146295 -393.010146295 Force two-norm initial, final = 0.336677 4.36345e-12 Force max component initial, final = 0.277428 2.14562e-12 Final line search alpha, max atom move = 1 2.14562e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85568 | 0.85568 | 0.85568 | 0.0 | 88.14 Neigh | 0.014919 | 0.014919 | 0.014919 | 0.0 | 1.54 Comm | 0.02375 | 0.02375 | 0.02375 | 0.0 | 2.45 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.08 Other | | 0.07548 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306744 -392.96957 -392.96957 86.126438 -157.74791 70.575264 345.55196 -392.96957 0 1306800 -392.97087 -392.97087 -10.174961 -11.005472 -15.919402 -3.6000095 -392.97087 0 1306900 -392.97091 -392.97091 -5.562075 -2.9265498 -7.4987907 -6.2608844 -392.97091 0 1307000 -392.97091 -392.97091 -0.48219408 -1.2759059 -0.40723766 0.23656129 -392.97091 0 1307100 -392.97091 -392.97091 0.084569653 -0.40044001 0.093490545 0.56065842 -392.97091 0 1307200 -392.97091 -392.97091 -0.041179229 0.013078879 -0.069285214 -0.067331352 -392.97091 0 1307225 -392.97091 -392.97091 -0.001531957 -0.0014292585 -0.0014788812 -0.0016877314 -392.97091 0 Loop time of 0.396642 on 1 procs for 481 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 = -392.969571545 -392.970912786 -392.970912786 Force two-norm initial, final = 0.478101 3.62472e-06 Force max component initial, final = 0.415756 2.03026e-06 Final line search alpha, max atom move = 1 2.03026e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31763 | 0.31763 | 0.31763 | 0.0 | 80.08 Neigh | 0.03012 | 0.03012 | 0.03012 | 0.0 | 7.59 Comm | 0.012343 | 0.012343 | 0.012343 | 0.0 | 3.11 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.12 Other | | 0.03598 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307225 -392.92183 -392.92183 125.21756 -136.91567 85.391945 427.17641 -392.92183 0 1307300 -392.92384 -392.92384 12.91357 3.1803936 17.048623 18.511694 -392.92384 0 1307400 -392.92387 -392.92387 2.7948654 5.5167993 0.42575026 2.4420466 -392.92387 0 1307500 -392.92387 -392.92387 0.59663799 0.19097402 1.2018068 0.39713314 -392.92387 0 1307600 -392.92387 -392.92387 0.2382511 0.66323906 0.13579348 -0.084279241 -392.92387 0 1307700 -392.92387 -392.92387 0.0033585523 0.010063639 -0.010557983 0.010570002 -392.92387 0 1307800 -392.92387 -392.92387 -0.00010830107 -0.00011992229 -9.3637333e-05 -0.0001113436 -392.92387 0 1307900 -392.92387 -392.92387 2.9197687e-06 1.0288386e-05 6.5219184e-06 -8.0509986e-06 -392.92387 0 1308000 -392.92387 -392.92387 -4.9824199e-10 -1.0988394e-08 -2.5265939e-08 3.4759607e-08 -392.92387 0 1308033 -392.92387 -392.92387 -4.4896174e-09 -7.2081371e-10 -5.0634492e-09 -7.6845892e-09 -392.92387 0 Loop time of 0.70465 on 1 procs for 808 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 = -392.921829958 -392.923871065 -392.923871065 Force two-norm initial, final = 0.566798 1.68978e-11 Force max component initial, final = 0.514026 9.24542e-12 Final line search alpha, max atom move = 1 9.24542e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5855 | 0.5855 | 0.5855 | 0.0 | 83.09 Neigh | 0.021267 | 0.021267 | 0.021267 | 0.0 | 3.02 Comm | 0.020783 | 0.020783 | 0.020783 | 0.0 | 2.95 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.10 Other | | 0.07621 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308033 -392.96168 -392.96168 -112.15852 -33.662403 8.8429055 -311.65607 -392.96168 0 1308100 -392.96288 -392.96288 -0.91986161 -1.6401478 0.059786314 -1.1792233 -392.96288 0 1308200 -392.96291 -392.96291 -1.0698509 -4.0729575 1.3925844 -0.52917958 -392.96291 0 1308300 -392.96291 -392.96291 0.10800039 -0.3012927 -0.97445373 1.5997476 -392.96291 0 1308400 -392.96291 -392.96291 -0.16081511 -0.1237043 -0.16175699 -0.19698405 -392.96291 0 1308465 -392.96291 -392.96291 -0.0036942735 0.0024452132 -0.0042942433 -0.0092337905 -392.96291 0 Loop time of 0.293431 on 1 procs for 432 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 = -392.961684836 -392.962913224 -392.962913224 Force two-norm initial, final = 0.392031 2.14226e-05 Force max component initial, final = 0.375089 1.11141e-05 Final line search alpha, max atom move = 1 1.11141e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23404 | 0.23404 | 0.23404 | 0.0 | 79.76 Neigh | 0.019731 | 0.019731 | 0.019731 | 0.0 | 6.72 Comm | 0.010091 | 0.010091 | 0.010091 | 0.0 | 3.44 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.12 Other | | 0.02912 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308465 -392.91499 -392.91499 132.15322 -124.88785 110.7147 410.6328 -392.91499 0 1308500 -392.91686 -392.91686 -1.8394173 -1.9139836 -13.588004 9.9837356 -392.91686 0 1308600 -392.91696 -392.91696 -0.20383343 -2.6123971 1.4212945 0.57960234 -392.91696 0 1308700 -392.91697 -392.91697 -0.066833161 -0.10895902 -0.0058407038 -0.085699764 -392.91697 0 1308800 -392.91697 -392.91697 -0.17439346 -0.28061043 0.04166071 -0.28423067 -392.91697 0 1308900 -392.91697 -392.91697 -0.0002823089 0.0025954537 -0.0011177304 -0.0023246499 -392.91697 0 1309000 -392.91697 -392.91697 -0.00013945687 -0.0017163208 0.0016676001 -0.00036964995 -392.91697 0 1309100 -392.91697 -392.91697 -2.2998817e-05 0.00012802596 -0.00015046665 -4.6555756e-05 -392.91697 0 1309200 -392.91697 -392.91697 2.4048702e-07 2.5439055e-07 2.04364e-07 2.6270652e-07 -392.91697 0 1309278 -392.91697 -392.91697 8.6199266e-09 7.1285719e-09 1.2198048e-08 6.5331603e-09 -392.91697 0 Loop time of 1.01941 on 1 procs for 813 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 = -392.914987821 -392.916965269 -392.916965269 Force two-norm initial, final = 0.550839 2.00347e-11 Force max component initial, final = 0.494127 1.46797e-11 Final line search alpha, max atom move = 1 1.46797e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87751 | 0.87751 | 0.87751 | 0.0 | 86.08 Neigh | 0.017501 | 0.017501 | 0.017501 | 0.0 | 1.72 Comm | 0.058611 | 0.058611 | 0.058611 | 0.0 | 5.75 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.07 Other | | 0.0649 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309278 -392.86973 -392.86973 133.16656 -122.19694 112.92428 408.77235 -392.86973 0 1309300 -392.8715 -392.8715 -9.1382423 4.8369571 -19.187529 -13.064155 -392.8715 0 1309400 -392.87167 -392.87167 0.16051953 -0.95266692 -1.0573255 2.491551 -392.87167 0 1309500 -392.87167 -392.87167 -0.18773365 -0.26993615 -0.10054991 -0.19271489 -392.87167 0 1309600 -392.87167 -392.87167 -0.0013433974 -0.0045845579 -0.0016700362 0.0022244018 -392.87167 0 1309700 -392.87167 -392.87167 -0.00069476831 -0.0025115892 0.00087525858 -0.00044797434 -392.87167 0 1309800 -392.87167 -392.87167 -1.1733214e-07 -1.3989138e-08 -1.9042202e-07 -1.4758526e-07 -392.87167 0 1309848 -392.87167 -392.87167 5.35689e-08 5.1068861e-08 4.9226081e-08 6.0411757e-08 -392.87167 0 Loop time of 0.593396 on 1 procs for 570 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 = -392.86972687 -392.871672448 -392.871672448 Force two-norm initial, final = 0.548226 1.13166e-10 Force max component initial, final = 0.491987 7.27008e-11 Final line search alpha, max atom move = 1 7.27008e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44381 | 0.44381 | 0.44381 | 0.0 | 74.79 Neigh | 0.038219 | 0.038219 | 0.038219 | 0.0 | 6.44 Comm | 0.030364 | 0.030364 | 0.030364 | 0.0 | 5.12 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.10 Other | | 0.08027 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309848 -392.82851 -392.82851 132.61925 -84.180032 106.4536 375.58419 -392.82851 0 1309900 -392.83011 -392.83011 6.4082791 4.0193152 9.9685181 5.2370041 -392.83011 0 1310000 -392.83016 -392.83016 -0.11178914 -0.12406545 -0.13771255 -0.073589429 -392.83016 0 1310100 -392.83016 -392.83016 -0.027730716 0.13686446 -0.099929814 -0.1201268 -392.83016 0 1310200 -392.83016 -392.83016 -0.019782641 0.004283085 -0.08342386 0.019792851 -392.83016 0 1310300 -392.83016 -392.83016 0.031544604 -0.0028031632 0.037594019 0.059842955 -392.83016 0 1310400 -392.83016 -392.83016 -0.00056681778 -0.00016662256 -0.00064027496 -0.00089355584 -392.83016 0 1310500 -392.83016 -392.83016 -9.8538746e-05 -7.3690737e-05 -0.0001281238 -9.3801704e-05 -392.83016 0 1310600 -392.83016 -392.83016 1.2234464e-05 1.1357552e-05 1.3729378e-05 1.1616463e-05 -392.83016 0 1310692 -392.83016 -392.83016 1.0696875e-08 2.8327197e-08 7.3863503e-09 -3.622923e-09 -392.83016 0 Loop time of 1.086 on 1 procs for 844 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 = -392.828512823 -392.830162199 -392.830162199 Force two-norm initial, final = 0.496855 3.57162e-11 Force max component initial, final = 0.452137 3.41133e-11 Final line search alpha, max atom move = 1 3.41133e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90732 | 0.90732 | 0.90732 | 0.0 | 83.55 Neigh | 0.023751 | 0.023751 | 0.023751 | 0.0 | 2.19 Comm | 0.033606 | 0.033606 | 0.033606 | 0.0 | 3.09 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.08 Other | | 0.1202 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310692 -392.79387 -392.79387 117.84205 -46.214686 89.165738 310.57509 -392.79387 0 1310700 -392.79469 -392.79469 -55.833036 -72.665351 -35.611634 -59.222122 -392.79469 0 1310800 -392.79504 -392.79504 -0.28856662 -0.5423195 -0.40820537 0.084825006 -392.79504 0 1310900 -392.79504 -392.79504 0.36413019 0.28515592 0.68103737 0.1261973 -392.79504 0 1310992 -392.79504 -392.79504 0.020357692 0.0030140921 0.04619533 0.011863655 -392.79504 0 Loop time of 0.42317 on 1 procs for 300 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.793868969 -392.795037343 -392.795037343 Force two-norm initial, final = 0.407192 6.57996e-05 Force max component initial, final = 0.373956 5.56305e-05 Final line search alpha, max atom move = 1 5.56305e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32895 | 0.32895 | 0.32895 | 0.0 | 77.73 Neigh | 0.01754 | 0.01754 | 0.01754 | 0.0 | 4.14 Comm | 0.0080302 | 0.0080302 | 0.0080302 | 0.0 | 1.90 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.07 Other | | 0.06831 | | | 16.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310992 -392.76734 -392.76734 92.133555 -20.305713 62.15278 234.5536 -392.76734 0 1311000 -392.76783 -392.76783 54.677925 16.262727 74.446245 73.324803 -392.76783 0 1311100 -392.76803 -392.76803 -2.4205902 -2.3906897 0.47713548 -5.3482163 -392.76803 0 1311200 -392.76803 -392.76803 -0.54913704 -0.96332067 -0.26716072 -0.41692972 -392.76803 0 1311300 -392.76803 -392.76803 -0.19242757 -0.47636419 0.22635503 -0.32727354 -392.76803 0 1311400 -392.76803 -392.76803 0.26607908 0.25265718 0.37208367 0.1734964 -392.76803 0 1311480 -392.76803 -392.76803 0.027473935 -0.033919622 0.060604046 0.05573738 -392.76803 0 Loop time of 0.344665 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.767342992 -392.768031241 -392.768031241 Force two-norm initial, final = 0.304319 0.000115866 Force max component initial, final = 0.282473 7.2995e-05 Final line search alpha, max atom move = 1 7.2995e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27777 | 0.27777 | 0.27777 | 0.0 | 80.59 Neigh | 0.018952 | 0.018952 | 0.018952 | 0.0 | 5.50 Comm | 0.011784 | 0.011784 | 0.011784 | 0.0 | 3.42 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.15 Other | | 0.03554 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311480 -392.74995 -392.74995 59.735442 -8.9179582 35.377706 152.74658 -392.74995 0 1311500 -392.75022 -392.75022 -36.855973 -6.4015681 -44.083523 -60.082828 -392.75022 0 1311600 -392.75025 -392.75025 -0.20961353 -2.6390362 1.6713469 0.33884876 -392.75025 0 1311700 -392.75025 -392.75025 0.0041694945 -0.0023864501 0.32187511 -0.30698017 -392.75025 0 1311800 -392.75025 -392.75025 0.0030167446 0.0064249617 0.0010876403 0.0015376318 -392.75025 0 1311889 -392.75025 -392.75025 -1.298724e-05 -0.00011948512 -0.00011414369 0.0001946671 -392.75025 0 Loop time of 0.298574 on 1 procs for 409 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 = -392.749950911 -392.750248494 -392.750248494 Force two-norm initial, final = 0.196402 4.98874e-07 Force max component initial, final = 0.183981 2.3447e-07 Final line search alpha, max atom move = 1 2.3447e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24306 | 0.24306 | 0.24306 | 0.0 | 81.41 Neigh | 0.013381 | 0.013381 | 0.013381 | 0.0 | 4.48 Comm | 0.01019 | 0.01019 | 0.01019 | 0.0 | 3.41 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.13 Other | | 0.03147 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311889 -392.74166 -392.74166 24.943325 -9.3443889 15.183763 68.9906 -392.74166 0 1311900 -392.74171 -392.74171 -4.5779928 8.2132264 -11.190888 -10.756317 -392.74171 0 1312000 -392.74173 -392.74173 -0.097094135 -0.16165137 -0.24691362 0.11728259 -392.74173 0 1312100 -392.74173 -392.74173 -0.1360616 -0.51191729 -0.074277651 0.17801015 -392.74173 0 1312185 -392.74173 -392.74173 0.0020835518 -0.0056034539 0.0095209535 0.0023331558 -392.74173 0 Loop time of 0.286085 on 1 procs for 296 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.741662446 -392.741726284 -392.741726284 Force two-norm initial, final = 0.0891379 1.36343e-05 Force max component initial, final = 0.0831065 1.14695e-05 Final line search alpha, max atom move = 1 1.14695e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25063 | 0.25063 | 0.25063 | 0.0 | 87.61 Neigh | 0.005944 | 0.005944 | 0.005944 | 0.0 | 2.08 Comm | 0.0072925 | 0.0072925 | 0.0072925 | 0.0 | 2.55 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.10 Other | | 0.02187 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312185 -392.74214 -392.74214 -4.0118958 4.0417657 -4.3964117 -11.681041 -392.74214 0 1312200 -392.74214 -392.74214 7.5039994 13.942057 9.3884023 -0.8184613 -392.74214 0 1312300 -392.74215 -392.74215 0.21997297 0.40968188 -0.056286926 0.30652397 -392.74215 0 1312400 -392.74215 -392.74215 0.22508786 0.38117746 -0.34172736 0.63581348 -392.74215 0 1312500 -392.74215 -392.74215 0.032127251 0.0016550751 0.036542557 0.05818412 -392.74215 0 1312600 -392.74215 -392.74215 -0.00057432482 0.00083875728 0.0019025308 -0.0044642625 -392.74215 0 1312636 -392.74215 -392.74215 -0.00052278782 -0.0023991972 -0.0010633091 0.0018941428 -392.74215 0 Loop time of 0.330902 on 1 procs for 451 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 = -392.742136909 -392.742145672 -392.742145672 Force two-norm initial, final = 0.0183565 4.44414e-06 Force max component initial, final = 0.0140717 2.89018e-06 Final line search alpha, max atom move = 1 2.89018e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27944 | 0.27944 | 0.27944 | 0.0 | 84.45 Neigh | 0.0038021 | 0.0038021 | 0.0038021 | 0.0 | 1.15 Comm | 0.010696 | 0.010696 | 0.010696 | 0.0 | 3.23 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.14 Other | | 0.0364 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312636 -392.75154 -392.75154 -36.343502 9.1301171 -23.927794 -94.23283 -392.75154 0 1312700 -392.75167 -392.75167 3.5282645 2.8047809 3.4602438 4.3197688 -392.75167 0 1312800 -392.75167 -392.75167 0.31364726 0.11204034 0.52838202 0.30051943 -392.75167 0 1312886 -392.75167 -392.75167 0.0062765045 0.0021327089 0.011601362 0.0050954429 -392.75167 0 Loop time of 0.191115 on 1 procs for 250 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 = -392.751535762 -392.751668681 -392.751668681 Force two-norm initial, final = 0.1227 3.27123e-05 Force max component initial, final = 0.113517 1.39747e-05 Final line search alpha, max atom move = 1 1.39747e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15025 | 0.15025 | 0.15025 | 0.0 | 78.62 Neigh | 0.014111 | 0.014111 | 0.014111 | 0.0 | 7.38 Comm | 0.0067155 | 0.0067155 | 0.0067155 | 0.0 | 3.51 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.14 Other | | 0.01973 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13173 ave 13173 max 13173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13173 Ave neighs/atom = 113.56 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312886 -392.77025 -392.77025 -71.065318 9.8436942 -46.239994 -176.79965 -392.77025 0 1312900 -392.77062 -392.77062 1.4634668 7.9769069 0.58152213 -4.1680287 -392.77062 0 1313000 -392.77068 -392.77068 -1.2461999 -4.3272449 -0.85851947 1.4471647 -392.77068 0 1313100 -392.77069 -392.77069 -0.23855427 0.008972378 -0.60972341 -0.11491178 -392.77069 0 1313200 -392.77069 -392.77069 -0.33134206 -0.30936113 0.1094216 -0.79408666 -392.77069 0 1313300 -392.77069 -392.77069 0.00034308156 0.0022014485 -0.00040381078 -0.00076839302 -392.77069 0 1313400 -392.77069 -392.77069 -1.8034871e-05 -1.9440373e-05 -2.5009744e-05 -9.6544967e-06 -392.77069 0 1313500 -392.77069 -392.77069 -6.6580367e-09 4.3432172e-07 -2.5572997e-07 -1.9856586e-07 -392.77069 0 1313600 -392.77069 -392.77069 -6.9940291e-09 1.6963872e-08 -1.6894165e-08 -2.1051795e-08 -392.77069 0 1313623 -392.77069 -392.77069 1.2493052e-08 7.8051361e-09 2.3081344e-08 6.5926766e-09 -392.77069 0 Loop time of 0.678137 on 1 procs for 737 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 = -392.770248801 -392.770687086 -392.770687086 Force two-norm initial, final = 0.22917 3.10459e-11 Force max component initial, final = 0.212967 2.77999e-11 Final line search alpha, max atom move = 1 2.77999e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55963 | 0.55963 | 0.55963 | 0.0 | 82.52 Neigh | 0.022036 | 0.022036 | 0.022036 | 0.0 | 3.25 Comm | 0.024681 | 0.024681 | 0.024681 | 0.0 | 3.64 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.11 Other | | 0.0709 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313623 -392.79789 -392.79789 -99.429932 25.65835 -74.331032 -249.61711 -392.79789 0 1313700 -392.79875 -392.79875 4.3707752 2.8296257 6.0620744 4.2206255 -392.79875 0 1313800 -392.79876 -392.79876 -1.3690518 -0.53564515 -2.3111317 -1.2603784 -392.79876 0 1313900 -392.79876 -392.79876 -0.023526805 -0.16258632 -0.013763241 0.10576914 -392.79876 0 1314000 -392.79876 -392.79876 -0.022418852 -0.061436911 0.029331074 -0.035150719 -392.79876 0 1314100 -392.79876 -392.79876 0.0019266123 -0.0011035273 0.0016638719 0.0052194924 -392.79876 0 1314200 -392.79876 -392.79876 1.5965359e-05 2.1098069e-05 0.00017559418 -0.00014879617 -392.79876 0 1314300 -392.79876 -392.79876 1.3953937e-06 1.8964415e-06 1.1871724e-06 1.1025672e-06 -392.79876 0 1314385 -392.79876 -392.79876 -1.7246641e-07 -1.6929384e-07 -1.7005712e-07 -1.7804826e-07 -392.79876 0 Loop time of 0.806242 on 1 procs for 762 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 = -392.79789489 -392.79876216 -392.79876216 Force two-norm initial, final = 0.327175 4.13249e-10 Force max component initial, final = 0.300643 2.14451e-10 Final line search alpha, max atom move = 1 2.14451e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67535 | 0.67535 | 0.67535 | 0.0 | 83.77 Neigh | 0.019347 | 0.019347 | 0.019347 | 0.0 | 2.40 Comm | 0.018569 | 0.018569 | 0.018569 | 0.0 | 2.30 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.10 Other | | 0.09207 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314385 -392.83319 -392.83319 -113.11729 55.686366 -93.627907 -301.41032 -392.83319 0 1314400 -392.83425 -392.83425 17.646546 16.944795 38.425921 -2.4310799 -392.83425 0 1314500 -392.83446 -392.83446 0.10415162 -3.8003486 4.9695385 -0.85673501 -392.83446 0 1314600 -392.83447 -392.83447 0.19414593 0.0020878389 -0.91568453 1.4960345 -392.83447 0 1314700 -392.83447 -392.83447 -0.36944342 0.10798587 -0.87505683 -0.34125931 -392.83447 0 1314800 -392.83447 -392.83447 0.32101822 0.11950601 0.41794646 0.42560221 -392.83447 0 1314900 -392.83447 -392.83447 0.00016540738 0.00019723575 0.00027866929 2.0317085e-05 -392.83447 0 1314989 -392.83447 -392.83447 -4.9932955e-05 -7.157284e-05 -3.6443827e-05 -4.1782197e-05 -392.83447 0 Loop time of 0.567453 on 1 procs for 604 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 = -392.833185845 -392.834470624 -392.834470624 Force two-norm initial, final = 0.400373 1.09096e-07 Force max component initial, final = 0.362961 8.61612e-08 Final line search alpha, max atom move = 1 8.61612e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42153 | 0.42153 | 0.42153 | 0.0 | 74.28 Neigh | 0.035328 | 0.035328 | 0.035328 | 0.0 | 6.23 Comm | 0.016034 | 0.016034 | 0.016034 | 0.0 | 2.83 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.11 Other | | 0.09384 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314989 -392.87403 -392.87403 -110.76839 98.595424 -102.90046 -328.00013 -392.87403 0 1315000 -392.87521 -392.87521 -163.82068 -250.97818 -119.17326 -121.3106 -392.87521 0 1315100 -392.87559 -392.87559 1.1427562 1.5934925 1.3888708 0.44590527 -392.87559 0 1315200 -392.8756 -392.8756 1.0357885 -0.11186815 2.1848737 1.03436 -392.8756 0 1315300 -392.8756 -392.8756 0.1230857 0.094096134 0.23557274 0.039588234 -392.8756 0 1315400 -392.8756 -392.8756 0.010372478 0.023335811 -0.082201433 0.089983058 -392.8756 0 1315500 -392.8756 -392.8756 0.00020885071 0.00049513295 0.00012406708 7.3520886e-06 -392.8756 0 1315561 -392.8756 -392.8756 -0.00068082653 -0.00068988395 -0.0005867189 -0.00076587673 -392.8756 0 Loop time of 0.474394 on 1 procs for 572 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 = -392.874032577 -392.875598409 -392.875598409 Force two-norm initial, final = 0.44631 1.43492e-06 Force max component initial, final = 0.394902 9.2218e-07 Final line search alpha, max atom move = 1 9.2218e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35182 | 0.35182 | 0.35182 | 0.0 | 74.16 Neigh | 0.0675 | 0.0675 | 0.0675 | 0.0 | 14.23 Comm | 0.013942 | 0.013942 | 0.013942 | 0.0 | 2.94 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.10 Other | | 0.04052 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315561 -392.91748 -392.91748 -110.36556 119.27193 -104.37126 -345.99734 -392.91748 0 1315600 -392.91915 -392.91915 -31.816111 -32.922166 -47.818014 -14.708154 -392.91915 0 1315700 -392.91923 -392.91923 -2.4706085 -2.7710065 -2.7905137 -1.8503052 -392.91923 0 1315800 -392.91923 -392.91923 -0.86430974 -0.4721779 -1.5394616 -0.58128972 -392.91923 0 1315900 -392.91923 -392.91923 -0.38964001 0.029929966 -0.35829574 -0.84055425 -392.91923 0 1316000 -392.91923 -392.91923 0.30840469 0.53583602 0.40503713 -0.015659089 -392.91923 0 1316100 -392.91923 -392.91923 -0.00070213948 -0.0019171703 0.0012632706 -0.0014525187 -392.91923 0 1316200 -392.91923 -392.91923 1.1354141e-05 -0.00010320164 6.3847738e-05 7.3416327e-05 -392.91923 0 1316300 -392.91923 -392.91923 -1.4771704e-07 9.8042801e-06 8.6362506e-06 -1.8883682e-05 -392.91923 0 1316322 -392.91923 -392.91923 -2.7750326e-09 1.3003676e-08 1.0182058e-09 -2.2346979e-08 -392.91923 0 Loop time of 0.731243 on 1 procs for 761 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 = -392.917477967 -392.919230527 -392.919230527 Force two-norm initial, final = 0.474325 6.34073e-11 Force max component initial, final = 0.416487 2.69031e-11 Final line search alpha, max atom move = 1 2.69031e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54067 | 0.54067 | 0.54067 | 0.0 | 73.94 Neigh | 0.023207 | 0.023207 | 0.023207 | 0.0 | 3.17 Comm | 0.050861 | 0.050861 | 0.050861 | 0.0 | 6.96 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.1156 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316322 -392.96077 -392.96077 -108.7119 121.81758 -98.938342 -349.01494 -392.96077 0 1316400 -392.96247 -392.96247 4.2930503 3.5567123 -4.0798142 13.402253 -392.96247 0 1316500 -392.9625 -392.9625 0.90153165 2.7771613 3.1728668 -3.2454332 -392.9625 0 1316600 -392.9625 -392.9625 0.49832974 -0.2652947 2.4711599 -0.71087594 -392.9625 0 1316700 -392.9625 -392.9625 0.14093684 0.40986228 -1.3101316 1.3230799 -392.9625 0 1316800 -392.9625 -392.9625 0.0037326429 -0.0019456462 0.019156672 -0.0060130968 -392.9625 0 1316900 -392.9625 -392.9625 -0.00013180883 3.3154582e-05 -8.4632669e-05 -0.0003439484 -392.9625 0 1317000 -392.9625 -392.9625 -6.5656365e-07 -1.2739882e-06 -2.1523886e-07 -4.8046389e-07 -392.9625 0 1317049 -392.9625 -392.9625 8.2430393e-07 4.9016307e-07 5.3869304e-07 1.4440557e-06 -392.9625 0 Loop time of 0.543978 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.960770102 -392.96249979 -392.96249979 Force two-norm initial, final = 0.476064 1.95005e-09 Force max component initial, final = 0.420035 1.73815e-09 Final line search alpha, max atom move = 1 1.73815e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43936 | 0.43936 | 0.43936 | 0.0 | 80.77 Neigh | 0.029332 | 0.029332 | 0.029332 | 0.0 | 5.39 Comm | 0.018503 | 0.018503 | 0.018503 | 0.0 | 3.40 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.13 Other | | 0.05595 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317049 -392.99932 -392.99932 -76.571377 155.38447 -85.77817 -299.32043 -392.99932 0 1317100 -393.0005 -393.0005 7.2160881 -22.597505 2.8184411 41.427328 -393.0005 0 1317200 -393.00056 -393.00056 -1.7337031 -1.0344576 -2.6047747 -1.561877 -393.00056 0 1317300 -393.00056 -393.00056 -0.17113584 -0.50170118 -0.41904719 0.40734086 -393.00056 0 1317400 -393.00056 -393.00056 -0.17245745 0.041811574 -0.067309645 -0.49187427 -393.00056 0 1317500 -393.00056 -393.00056 0.088327673 0.074823242 0.043125804 0.14703397 -393.00056 0 1317600 -393.00056 -393.00056 -0.00027196323 -0.00085340387 0.000284854 -0.00024733982 -393.00056 0 1317612 -393.00056 -393.00056 1.4826467e-05 3.6047071e-05 2.496837e-05 -1.653604e-05 -393.00056 0 Loop time of 0.746266 on 1 procs for 563 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 = -392.999318045 -393.000564896 -393.000564896 Force two-norm initial, final = 0.43073 9.82265e-08 Force max component initial, final = 0.360158 4.33553e-08 Final line search alpha, max atom move = 1 4.33553e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58898 | 0.58898 | 0.58898 | 0.0 | 78.92 Neigh | 0.025942 | 0.025942 | 0.025942 | 0.0 | 3.48 Comm | 0.038301 | 0.038301 | 0.038301 | 0.0 | 5.13 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.07 Other | | 0.09241 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317612 -393.02676 -393.02676 -38.918307 160.64312 -71.856782 -205.54126 -393.02676 0 1317700 -393.02734 -393.02734 0.22493455 -0.58619745 0.049799474 1.2112016 -393.02734 0 1317800 -393.02735 -393.02735 -0.42706611 -1.3220095 0.21847881 -0.17766762 -393.02735 0 1317900 -393.02735 -393.02735 -0.38557071 -0.47459221 0.61998118 -1.3021011 -393.02735 0 1318000 -393.02735 -393.02735 -0.1892587 -0.13976883 -0.23464536 -0.19336192 -393.02735 0 1318100 -393.02735 -393.02735 0.00043434909 0.01121884 -0.024575444 0.014659651 -393.02735 0 1318200 -393.02735 -393.02735 -0.00041621691 -0.00055013255 -0.00026544273 -0.00043307546 -393.02735 0 1318300 -393.02735 -393.02735 3.0105894e-07 1.3644122e-05 -4.1147415e-06 -8.6262034e-06 -393.02735 0 1318400 -393.02735 -393.02735 8.2307864e-09 1.4262362e-08 -2.3939206e-09 1.2823917e-08 -393.02735 0 1318420 -393.02735 -393.02735 2.9084851e-09 6.5045219e-09 2.0644732e-09 1.5646033e-10 -393.02735 0 Loop time of 0.699962 on 1 procs for 808 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.026760493 -393.027351255 -393.027351255 Force two-norm initial, final = 0.332618 9.73791e-12 Force max component initial, final = 0.247284 7.82281e-12 Final line search alpha, max atom move = 1 7.82281e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58898 | 0.58898 | 0.58898 | 0.0 | 84.15 Neigh | 0.011706 | 0.011706 | 0.011706 | 0.0 | 1.67 Comm | 0.019181 | 0.019181 | 0.019181 | 0.0 | 2.74 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.12 Other | | 0.07908 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318420 -393.03796 -393.03796 -9.3560625 116.4615 -62.423776 -82.105909 -393.03796 0 1318500 -393.03807 -393.03807 2.7874832 0.13376565 5.8342212 2.3944628 -393.03807 0 1318600 -393.03807 -393.03807 0.82048156 2.5325591 -1.1049198 1.0338054 -393.03807 0 1318700 -393.03807 -393.03807 0.32789929 1.7209757 -0.58657645 -0.15070138 -393.03807 0 1318800 -393.03807 -393.03807 -0.051659958 -0.090493678 -0.076626452 0.012140255 -393.03807 0 1318900 -393.03807 -393.03807 -0.029572587 0.039715869 0.0040592201 -0.13249285 -393.03807 0 1319000 -393.03807 -393.03807 0.043444632 0.041062194 0.043378609 0.045893092 -393.03807 0 1319100 -393.03807 -393.03807 0.0043011168 -0.00089485076 -0.0024117845 0.016209986 -393.03807 0 1319200 -393.03807 -393.03807 0.0001540189 -0.00033654536 -0.00088004752 0.0016786496 -393.03807 0 1319263 -393.03807 -393.03807 -5.8436293e-05 -9.0062974e-05 -5.2820439e-05 -3.2425468e-05 -393.03807 0 Loop time of 0.661303 on 1 procs for 843 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 = -393.037960763 -393.0380748 -393.0380748 Force two-norm initial, final = 0.189228 1.62439e-07 Force max component initial, final = 0.140103 1.08324e-07 Final line search alpha, max atom move = 1 1.08324e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56125 | 0.56125 | 0.56125 | 0.0 | 84.87 Neigh | 0.023177 | 0.023177 | 0.023177 | 0.0 | 3.50 Comm | 0.016137 | 0.016137 | 0.016137 | 0.0 | 2.44 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.11 Other | | 0.05989 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319263 -393.02966 -393.02966 32.939873 74.959559 -47.164125 71.024185 -393.02966 0 1319300 -393.02978 -393.02978 0.014200669 1.9194353 -0.23850894 -1.6383244 -393.02978 0 1319400 -393.02978 -393.02978 2.7185736 1.6971086 2.4553807 4.0032316 -393.02978 0 1319500 -393.02978 -393.02978 0.13943356 0.080338598 0.13373046 0.20423164 -393.02978 0 1319600 -393.02978 -393.02978 0.011387472 0.014064199 0.011820004 0.0082782116 -393.02978 0 1319700 -393.02978 -393.02978 0.0049920166 0.0055271567 0.0053049196 0.0041439734 -393.02978 0 1319800 -393.02978 -393.02978 6.7997485e-06 1.9486593e-05 -6.6756942e-06 7.5883468e-06 -393.02978 0 1319900 -393.02978 -393.02978 7.5475396e-07 6.0325409e-07 1.4845831e-07 1.5125495e-06 -393.02978 0 1320000 -393.02978 -393.02978 5.9257934e-07 5.8359925e-07 4.5582725e-07 7.3831151e-07 -393.02978 0 1320069 -393.02978 -393.02978 -8.2097461e-09 -7.5443956e-09 -7.3276783e-09 -9.7571645e-09 -393.02978 0 Loop time of 0.521828 on 1 procs for 806 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.029663545 -393.029779596 -393.029779596 Force two-norm initial, final = 0.140765 2.01477e-11 Force max component initial, final = 0.0901747 1.17376e-11 Final line search alpha, max atom move = 1 1.17376e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44468 | 0.44468 | 0.44468 | 0.0 | 85.22 Neigh | 0.0055094 | 0.0055094 | 0.0055094 | 0.0 | 1.06 Comm | 0.016591 | 0.016591 | 0.016591 | 0.0 | 3.18 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.15 Other | | 0.05411 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13218 Ave neighs/atom = 113.948 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320069 -393.00103 -393.00103 75.765395 23.81668 -32.008125 235.48763 -393.00103 0 1320100 -393.00174 -393.00174 -8.0705889 -6.3117529 -18.115766 0.21575169 -393.00174 0 1320200 -393.00181 -393.00181 0.08713711 -0.35163338 0.057762917 0.5552818 -393.00181 0 1320300 -393.00182 -393.00182 0.56756541 0.96240608 0.29318658 0.44710356 -393.00182 0 1320400 -393.00182 -393.00182 0.45638511 0.12404964 0.37993619 0.8651695 -393.00182 0 1320500 -393.00182 -393.00182 -0.10750562 -0.30933793 0.18615567 -0.19933459 -393.00182 0 1320600 -393.00182 -393.00182 -0.00028305752 -0.00077020532 0.00037099913 -0.00044996638 -393.00182 0 1320700 -393.00182 -393.00182 -4.479756e-07 1.2177945e-07 -1.8447703e-06 3.7906402e-07 -393.00182 0 1320728 -393.00182 -393.00182 -1.9253347e-06 -7.0120554e-06 6.6250034e-06 -5.3889521e-06 -393.00182 0 Loop time of 0.443889 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.00103041 -393.001816276 -393.001816276 Force two-norm initial, final = 0.300631 1.52065e-08 Force max component initial, final = 0.2833 8.43709e-09 Final line search alpha, max atom move = 1 8.43709e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36115 | 0.36115 | 0.36115 | 0.0 | 81.36 Neigh | 0.0234 | 0.0234 | 0.0234 | 0.0 | 5.27 Comm | 0.01483 | 0.01483 | 0.01483 | 0.0 | 3.34 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.13 Other | | 0.0438 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320728 -392.95431 -392.95431 112.73073 -35.239295 -16.967848 390.39935 -392.95431 0 1320800 -392.95621 -392.95621 -3.218174 -6.0741544 -2.5097977 -1.07057 -392.95621 0 1320900 -392.95624 -392.95624 0.33556863 2.3647395 -0.17043395 -1.1875997 -392.95624 0 1321000 -392.95625 -392.95625 0.5303986 1.0343131 0.50615087 0.050731841 -392.95625 0 1321100 -392.95625 -392.95625 0.075142569 0.21074424 -0.15269353 0.16737701 -392.95625 0 1321200 -392.95625 -392.95625 0.0036652542 0.045680585 -0.044955224 0.010270402 -392.95625 0 1321300 -392.95625 -392.95625 0.00078650598 0.0010264554 0.00066180817 0.00067125442 -392.95625 0 1321377 -392.95625 -392.95625 0.00012870407 0.00018429428 7.0347749e-05 0.00013147018 -392.95625 0 Loop time of 0.711298 on 1 procs for 649 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.954314892 -392.956245408 -392.956245408 Force two-norm initial, final = 0.491742 2.85948e-07 Force max component initial, final = 0.469716 2.21812e-07 Final line search alpha, max atom move = 1 2.21812e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54103 | 0.54103 | 0.54103 | 0.0 | 76.06 Neigh | 0.018699 | 0.018699 | 0.018699 | 0.0 | 2.63 Comm | 0.014622 | 0.014622 | 0.014622 | 0.0 | 2.06 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.08 Other | | 0.1363 | | | 19.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321377 -392.89475 -392.89475 158.56532 -55.197754 8.7713502 522.12235 -392.89475 0 1321400 -392.89753 -392.89753 -102.18639 -79.821977 -107.69212 -119.04508 -392.89753 0 1321500 -392.89799 -392.89799 9.4355751 14.779633 4.5230918 9.0040005 -392.89799 0 1321600 -392.89799 -392.89799 0.82151088 0.49261016 1.1750595 0.79686295 -392.89799 0 1321700 -392.898 -392.898 -0.080189686 -0.0083908153 -0.090560961 -0.14161728 -392.898 0 1321800 -392.898 -392.898 0.0027631807 -0.013354791 0.012258713 0.0093856198 -392.898 0 1321900 -392.898 -392.898 9.3511596e-05 -0.0012192536 0.00074652658 0.00075326184 -392.898 0 1322000 -392.898 -392.898 9.4594955e-06 -6.409277e-06 9.0317208e-06 2.5756043e-05 -392.898 0 1322100 -392.898 -392.898 -6.3628537e-07 -8.8675069e-06 6.6677935e-06 2.9085732e-07 -392.898 0 1322150 -392.898 -392.898 6.0009639e-08 -8.456942e-09 -3.9415474e-08 2.2790133e-07 -392.898 0 Loop time of 0.627975 on 1 procs for 773 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 = -392.89474828 -392.897995324 -392.897995324 Force two-norm initial, final = 0.656578 2.79422e-10 Force max component initial, final = 0.628308 2.74195e-10 Final line search alpha, max atom move = 1 2.74195e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50826 | 0.50826 | 0.50826 | 0.0 | 80.94 Neigh | 0.035412 | 0.035412 | 0.035412 | 0.0 | 5.64 Comm | 0.03217 | 0.03217 | 0.03217 | 0.0 | 5.12 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.11 Other | | 0.05127 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322150 -392.82953 -392.82953 197.53459 -51.064413 35.453267 608.21492 -392.82953 0 1322200 -392.83359 -392.83359 -78.432011 -10.80007 -178.40913 -46.086836 -392.83359 0 1322300 -392.83377 -392.83377 -0.25304476 -0.42682304 0.4203414 -0.75265266 -392.83377 0 1322400 -392.83377 -392.83377 -0.0072365537 -0.014870217 -0.040899984 0.03406054 -392.83377 0 1322500 -392.83377 -392.83377 -0.094598394 -0.080938099 -0.10686754 -0.095989543 -392.83377 0 1322600 -392.83377 -392.83377 -7.7247542e-06 0.00017057998 -3.3033673e-05 -0.00016072057 -392.83377 0 1322700 -392.83377 -392.83377 -3.2076046e-09 -1.8616872e-09 5.6847792e-09 -1.3445906e-08 -392.83377 0 1322792 -392.83377 -392.83377 4.6583893e-10 -1.2257962e-09 1.0854804e-09 1.5378326e-09 -392.83377 0 Loop time of 0.427235 on 1 procs for 642 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.829534161 -392.833771531 -392.833771531 Force two-norm initial, final = 0.763442 4.09236e-12 Force max component initial, final = 0.732088 1.8507e-12 Final line search alpha, max atom move = 1 1.8507e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34264 | 0.34264 | 0.34264 | 0.0 | 80.20 Neigh | 0.027977 | 0.027977 | 0.027977 | 0.0 | 6.55 Comm | 0.014625 | 0.014625 | 0.014625 | 0.0 | 3.42 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.12 Other | | 0.04136 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322792 -392.76514 -392.76514 215.12964 -44.964356 51.959622 638.39367 -392.76514 0 1322800 -392.76828 -392.76828 162.98715 88.936404 231.68461 168.34043 -392.76828 0 1322900 -392.76968 -392.76968 -3.5071411 -2.9863701 -5.8583715 -1.6766816 -392.76968 0 1323000 -392.76969 -392.76969 0.76226048 0.23120687 0.86022444 1.1953501 -392.76969 0 1323100 -392.76969 -392.76969 -0.51471734 -0.55510493 -0.82357418 -0.1654729 -392.76969 0 1323200 -392.76969 -392.76969 0.12244429 0.36089573 0.056594209 -0.050157055 -392.76969 0 1323300 -392.76969 -392.76969 0.13505335 -0.04780476 0.22010818 0.23285663 -392.76969 0 1323400 -392.76969 -392.76969 0.073560748 0.14169413 0.075066106 0.0039220098 -392.76969 0 1323500 -392.76969 -392.76969 0.06746988 0.081688785 0.058689924 0.06203093 -392.76969 0 1323600 -392.76969 -392.76969 2.7241848e-05 -0.00013432527 -4.5691289e-05 0.0002617421 -392.76969 0 1323700 -392.76969 -392.76969 2.3044921e-06 8.2679924e-06 -9.1343239e-06 7.7798077e-06 -392.76969 0 1323800 -392.76969 -392.76969 7.3418015e-08 8.0245264e-08 1.8334269e-07 -4.3333906e-08 -392.76969 0 1323841 -392.76969 -392.76969 -2.4525119e-10 1.3157711e-09 -1.6237778e-09 -4.2774683e-10 -392.76969 0 Loop time of 0.730752 on 1 procs for 1049 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 = -392.765136469 -392.769687616 -392.769687616 Force two-norm initial, final = 0.800977 4.29966e-12 Force max component initial, final = 0.768654 1.9557e-12 Final line search alpha, max atom move = 1 1.9557e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61456 | 0.61456 | 0.61456 | 0.0 | 84.10 Neigh | 0.016479 | 0.016479 | 0.016479 | 0.0 | 2.26 Comm | 0.023139 | 0.023139 | 0.023139 | 0.0 | 3.17 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.13 Other | | 0.07544 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13166 ave 13166 max 13166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13166 Ave neighs/atom = 113.5 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323841 -392.7058 -392.7058 206.38082 -49.576245 52.317857 616.40084 -392.7058 0 1323900 -392.70989 -392.70989 39.127821 10.196089 79.49752 27.689853 -392.70989 0 1324000 -392.70997 -392.70997 -3.1670901 -3.6689249 -4.4001208 -1.4322245 -392.70997 0 1324100 -392.70997 -392.70997 1.3674548 0.71952398 1.4261021 1.9567382 -392.70997 0 1324200 -392.70997 -392.70997 0.010658967 -0.011470346 0.34051205 -0.2970648 -392.70997 0 1324300 -392.70997 -392.70997 4.0174379e-05 -0.00011235667 -5.592473e-05 0.00028880453 -392.70997 0 1324400 -392.70997 -392.70997 3.9949723e-05 6.3164942e-05 2.4338259e-05 3.2345967e-05 -392.70997 0 1324500 -392.70997 -392.70997 2.2014967e-07 6.5445301e-07 -1.2291691e-07 1.2891292e-07 -392.70997 0 1324525 -392.70997 -392.70997 -4.4293709e-08 -3.527504e-08 -4.9827718e-08 -4.777837e-08 -392.70997 0 Loop time of 0.53018 on 1 procs for 684 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.705795178 -392.709966173 -392.709966173 Force two-norm initial, final = 0.773578 1.0338e-10 Force max component initial, final = 0.742436 6.00342e-11 Final line search alpha, max atom move = 1 6.00342e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45309 | 0.45309 | 0.45309 | 0.0 | 85.46 Neigh | 0.020194 | 0.020194 | 0.020194 | 0.0 | 3.81 Comm | 0.01411 | 0.01411 | 0.01411 | 0.0 | 2.66 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.10 Other | | 0.04213 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13157 Ave neighs/atom = 113.422 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324525 -392.6532 -392.6532 164.12323 -90.048511 40.57016 541.84803 -392.6532 0 1324600 -392.65634 -392.65634 -2.0793362 11.909011 -14.104613 -4.0424067 -392.65634 0 1324700 -392.65638 -392.65638 0.11827229 -0.79196044 0.35103127 0.79574603 -392.65638 0 1324800 -392.65638 -392.65638 0.36403174 -0.017025426 0.48793674 0.62118391 -392.65638 0 1324900 -392.65638 -392.65638 0.041739573 0.047266942 0.039257528 0.038694249 -392.65638 0 1325000 -392.65638 -392.65638 0.019031306 0.00056678008 0.0028227864 0.05370435 -392.65638 0 1325100 -392.65638 -392.65638 -0.0002357974 0.00025019043 -0.0013072619 0.00034967931 -392.65638 0 1325142 -392.65638 -392.65638 0.00025887019 0.00067155067 0.00062342639 -0.00051836649 -392.65638 0 Loop time of 0.416259 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.653202549 -392.656378931 -392.656378931 Force two-norm initial, final = 0.686102 1.57788e-06 Force max component initial, final = 0.652866 8.09516e-07 Final line search alpha, max atom move = 1 8.09516e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33705 | 0.33705 | 0.33705 | 0.0 | 80.97 Neigh | 0.023064 | 0.023064 | 0.023064 | 0.0 | 5.54 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 3.39 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.12 Other | | 0.04142 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325142 -392.60665 -392.60665 121.59217 -106.83724 27.200277 444.41346 -392.60665 0 1325200 -392.60874 -392.60874 3.8761805 -6.5676079 14.366925 3.8292248 -392.60874 0 1325300 -392.60881 -392.60881 0.81621142 0.19362841 1.5869262 0.6680797 -392.60881 0 1325400 -392.60881 -392.60881 -0.028674541 -0.016546847 -0.03278871 -0.036688065 -392.60881 0 1325500 -392.60881 -392.60881 -0.0044976175 -0.0045199725 -0.005335946 -0.0036369341 -392.60881 0 1325600 -392.60881 -392.60881 -1.5670461e-06 -1.7502945e-06 2.6408007e-07 -3.2149238e-06 -392.60881 0 1325629 -392.60881 -392.60881 3.7545605e-06 7.7281631e-06 1.4526842e-06 2.0828342e-06 -392.60881 0 Loop time of 0.491139 on 1 procs for 487 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.606646723 -392.608812928 -392.608812928 Force two-norm initial, final = 0.570806 1.16234e-08 Force max component initial, final = 0.535618 9.31764e-09 Final line search alpha, max atom move = 1 9.31764e-09 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37314 | 0.37314 | 0.37314 | 0.0 | 75.98 Neigh | 0.05947 | 0.05947 | 0.05947 | 0.0 | 12.11 Comm | 0.011577 | 0.011577 | 0.011577 | 0.0 | 2.36 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.09 Other | | 0.04644 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325629 -392.56714 -392.56714 105.725 -61.850968 15.111039 363.91492 -392.56714 0 1325700 -392.56861 -392.56861 4.0933513 -1.9083939 13.85775 0.33069827 -392.56861 0 1325800 -392.56863 -392.56863 0.40226524 0.45998639 0.47806649 0.26874284 -392.56863 0 1325900 -392.56863 -392.56863 -0.076917165 -0.045527319 -0.098283075 -0.0869411 -392.56863 0 1326000 -392.56863 -392.56863 0.010095723 -0.12218063 0.17457562 -0.022107819 -392.56863 0 1326100 -392.56863 -392.56863 0.0099501927 0.017859056 0.0079293743 0.0040621473 -392.56863 0 1326200 -392.56863 -392.56863 0.00012657705 0.00017182208 0.00016724923 4.0659831e-05 -392.56863 0 1326300 -392.56863 -392.56863 1.5571465e-07 -7.7728701e-07 9.9683542e-07 2.4759554e-07 -392.56863 0 1326400 -392.56863 -392.56863 1.0086038e-09 -8.8005582e-09 1.5673932e-09 1.0258976e-08 -392.56863 0 1326408 -392.56863 -392.56863 1.663198e-08 -2.9449244e-08 4.3097639e-08 3.6247546e-08 -392.56863 0 Loop time of 0.907846 on 1 procs for 779 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 = -392.567140847 -392.568632991 -392.568632991 Force two-norm initial, final = 0.461785 7.69513e-11 Force max component initial, final = 0.438691 5.19619e-11 Final line search alpha, max atom move = 1 5.19619e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71399 | 0.71399 | 0.71399 | 0.0 | 78.65 Neigh | 0.020529 | 0.020529 | 0.020529 | 0.0 | 2.26 Comm | 0.056428 | 0.056428 | 0.056428 | 0.0 | 6.22 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.07 Other | | 0.1161 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326408 -392.53648 -392.53648 85.682752 -22.517075 -3.8582618 283.42359 -392.53648 0 1326500 -392.53739 -392.53739 -6.9541599 -6.0714554 -8.7609398 -6.0300845 -392.53739 0 1326600 -392.5374 -392.5374 0.054253554 0.025733542 0.058772637 0.078254484 -392.5374 0 1326700 -392.5374 -392.5374 0.021675784 0.024776637 0.018552888 0.021697827 -392.5374 0 1326800 -392.5374 -392.5374 -1.3667818e-05 -0.00049934404 0.00020315187 0.00025518872 -392.5374 0 1326851 -392.5374 -392.5374 9.573172e-05 0.00032193948 -1.2042923e-05 -2.2701403e-05 -392.5374 0 Loop time of 0.572186 on 1 procs for 443 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 = -392.536484519 -392.537401868 -392.537401868 Force two-norm initial, final = 0.35582 5.97244e-07 Force max component initial, final = 0.341724 3.88232e-07 Final line search alpha, max atom move = 1 3.88232e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41664 | 0.41664 | 0.41664 | 0.0 | 72.82 Neigh | 0.045498 | 0.045498 | 0.045498 | 0.0 | 7.95 Comm | 0.03795 | 0.03795 | 0.03795 | 0.0 | 6.63 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.06 Other | | 0.07167 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326851 -392.51533 -392.51533 62.328839 -3.5779167 -11.846184 202.41062 -392.51533 0 1326900 -392.51579 -392.51579 -8.1998708 -0.27342345 -7.6376354 -16.688554 -392.51579 0 1327000 -392.5158 -392.5158 0.18944139 0.07558034 0.27053786 0.22220597 -392.5158 0 1327100 -392.5158 -392.5158 0.25221413 0.15162261 0.64369313 -0.038673366 -392.5158 0 1327200 -392.5158 -392.5158 0.30175973 0.23523699 0.43914425 0.23089795 -392.5158 0 1327300 -392.5158 -392.5158 -2.4008581e-05 0.0015003051 -0.00038905893 -0.0011832719 -392.5158 0 1327400 -392.5158 -392.5158 1.0599558e-06 6.2312245e-05 -5.4350429e-07 -5.8588873e-05 -392.5158 0 1327500 -392.5158 -392.5158 3.9637199e-08 -1.8415438e-07 1.2105317e-06 -9.0746571e-07 -392.5158 0 1327525 -392.5158 -392.5158 3.7941416e-07 3.5499784e-07 3.5307146e-07 4.3017317e-07 -392.5158 0 Loop time of 0.668723 on 1 procs for 674 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 = -392.515334048 -392.515800164 -392.515800164 Force two-norm initial, final = 0.253519 7.97946e-10 Force max component initial, final = 0.244084 5.18723e-10 Final line search alpha, max atom move = 1 5.18723e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56889 | 0.56889 | 0.56889 | 0.0 | 85.07 Neigh | 0.02707 | 0.02707 | 0.02707 | 0.0 | 4.05 Comm | 0.029337 | 0.029337 | 0.029337 | 0.0 | 4.39 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.08 Other | | 0.04275 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13139 Ave neighs/atom = 113.267 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327525 -392.50358 -392.50358 34.746769 -4.3284762 -10.402444 118.97123 -392.50358 0 1327600 -392.50373 -392.50373 -0.14512481 -0.25063972 -0.055079357 -0.12965536 -392.50373 0 1327700 -392.50374 -392.50374 -0.47014001 0.023814567 -0.36095606 -1.0732786 -392.50374 0 1327800 -392.50374 -392.50374 0.046650915 0.081861214 0.031811769 0.026279762 -392.50374 0 1327900 -392.50374 -392.50374 0.0040377428 0.0040852794 0.0039722316 0.0040557175 -392.50374 0 1328000 -392.50374 -392.50374 -1.2364358e-06 8.8790009e-05 -1.5770177e-05 -7.672914e-05 -392.50374 0 1328100 -392.50374 -392.50374 -1.2527084e-09 9.3393819e-09 1.0219574e-08 -2.3317081e-08 -392.50374 0 1328200 -392.50374 -392.50374 5.2089109e-09 3.48214e-09 8.2465815e-09 3.8980112e-09 -392.50374 0 1328208 -392.50374 -392.50374 -3.5396345e-09 -6.3093727e-09 7.1053551e-10 -5.0200662e-09 -392.50374 0 Loop time of 0.872284 on 1 procs for 683 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 = -392.503580442 -392.503737166 -392.503737166 Force two-norm initial, final = 0.148996 9.84944e-12 Force max component initial, final = 0.143482 7.60974e-12 Final line search alpha, max atom move = 1 7.60974e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.779 | 0.779 | 0.779 | 0.0 | 89.31 Neigh | 0.020588 | 0.020588 | 0.020588 | 0.0 | 2.36 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 1.63 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.07 Other | | 0.05774 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13132 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13132 Ave neighs/atom = 113.207 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328208 -392.50069 -392.50069 9.9801574 -2.9542934 -4.6271982 37.521964 -392.50069 0 1328300 -392.5007 -392.5007 0.59982037 -0.059061457 1.2980259 0.56049665 -392.5007 0 1328400 -392.5007 -392.5007 0.19746958 0.2694962 0.16718913 0.1557234 -392.5007 0 1328500 -392.5007 -392.5007 0.17191845 0.29713732 0.099942359 0.11867567 -392.5007 0 1328600 -392.5007 -392.5007 0.18816893 0.26428809 0.068893678 0.23132501 -392.5007 0 1328700 -392.5007 -392.5007 0.00097579541 -0.00050356444 -0.00027065864 0.0037016093 -392.5007 0 1328800 -392.5007 -392.5007 -1.521955e-05 -2.2533189e-05 0.0002672532 -0.00029037867 -392.5007 0 1328900 -392.5007 -392.5007 -2.0087702e-05 1.065529e-05 -0.00012239448 5.1476083e-05 -392.5007 0 1328919 -392.5007 -392.5007 1.1175038e-06 1.8566862e-06 2.1010298e-07 1.2857223e-06 -392.5007 0 Loop time of 0.752839 on 1 procs for 711 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 = -392.500687937 -392.500703624 -392.500703624 Force two-norm initial, final = 0.0470943 4.85393e-08 Force max component initial, final = 0.0452551 1.12807e-08 Final line search alpha, max atom move = 1 1.12807e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62997 | 0.62997 | 0.62997 | 0.0 | 83.68 Neigh | 0.01497 | 0.01497 | 0.01497 | 0.0 | 1.99 Comm | 0.027751 | 0.027751 | 0.027751 | 0.0 | 3.69 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.09 Other | | 0.07939 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328919 -392.50654 -392.50654 -9.6985522 9.7736342 2.0550312 -40.924322 -392.50654 0 1329000 -392.50657 -392.50657 -0.64631688 -0.42939599 0.0046211201 -1.5141758 -392.50657 0 1329100 -392.50657 -392.50657 -0.8901098 -0.95506258 -0.69009554 -1.0251713 -392.50657 0 1329200 -392.50657 -392.50657 0.18863502 0.33407236 -0.34484965 0.57668236 -392.50657 0 1329300 -392.50657 -392.50657 0.27292435 0.53080385 0.28346862 0.0045005843 -392.50657 0 1329400 -392.50657 -392.50657 0.0020404125 0.0056115258 0.0017543358 -0.001244624 -392.50657 0 1329426 -392.50657 -392.50657 -0.0010116209 -0.0016720228 0.0041582921 -0.0055211319 -392.50657 0 Loop time of 0.468089 on 1 procs for 507 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 = -392.506535227 -392.50657226 -392.50657226 Force two-norm initial, final = 0.0544973 8.71071e-06 Force max component initial, final = 0.0493596 6.6592e-06 Final line search alpha, max atom move = 1 6.6592e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38422 | 0.38422 | 0.38422 | 0.0 | 82.08 Neigh | 0.00284 | 0.00284 | 0.00284 | 0.0 | 0.61 Comm | 0.010163 | 0.010163 | 0.010163 | 0.0 | 2.17 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.09 Other | | 0.07035 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329426 -392.5216 -392.5216 -37.998511 5.1051156 6.6045607 -125.70521 -392.5216 0 1329500 -392.52184 -392.52184 -5.6776022 -6.2771685 -8.4491325 -2.3065056 -392.52184 0 1329600 -392.52184 -392.52184 0.28428028 0.30630242 0.51941379 0.027124636 -392.52184 0 1329700 -392.52184 -392.52184 0.074857035 -0.041922533 0.036815275 0.22967836 -392.52184 0 1329800 -392.52184 -392.52184 -0.0041759081 0.0097066117 0.0066172118 -0.028851548 -392.52184 0 1329900 -392.52184 -392.52184 -0.0012449838 -0.0046746182 0.0036392759 -0.0026996089 -392.52184 0 1330000 -392.52184 -392.52184 -0.025283974 -0.02562244 -0.0068380897 -0.043391392 -392.52184 0 1330100 -392.52184 -392.52184 -0.0037943102 -0.0035248202 -0.0038074871 -0.0040506233 -392.52184 0 1330163 -392.52184 -392.52184 4.7539491e-07 -0.00055442957 -0.00048344158 0.0010392973 -392.52184 0 Loop time of 0.564311 on 1 procs for 737 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 = -392.521603657 -392.521837518 -392.521837518 Force two-norm initial, final = 0.159066 1.57986e-06 Force max component initial, final = 0.151612 1.25351e-06 Final line search alpha, max atom move = 1 1.25351e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48368 | 0.48368 | 0.48368 | 0.0 | 85.71 Neigh | 0.012956 | 0.012956 | 0.012956 | 0.0 | 2.30 Comm | 0.016122 | 0.016122 | 0.016122 | 0.0 | 2.86 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.12 Other | | 0.05077 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13137 ave 13137 max 13137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13137 Ave neighs/atom = 113.25 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330163 -392.54643 -392.54643 -64.050353 11.524989 5.4755731 -209.15162 -392.54643 0 1330200 -392.54699 -392.54699 -7.8624819 -16.744697 -6.8538307 0.011082193 -392.54699 0 1330300 -392.54703 -392.54703 2.0514404 2.0082383 3.0034574 1.1426254 -392.54703 0 1330400 -392.54703 -392.54703 -0.60089857 -1.0292716 -0.39417733 -0.37924676 -392.54703 0 1330500 -392.54703 -392.54703 0.021226853 -0.032675424 0.18425396 -0.087897974 -392.54703 0 1330600 -392.54703 -392.54703 -0.025409772 -0.016593027 -0.019795926 -0.039840363 -392.54703 0 1330605 -392.54703 -392.54703 0.0013632489 0.0017995659 0.0015788537 0.00071132714 -392.54703 0 Loop time of 0.586635 on 1 procs for 442 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 = -392.546426174 -392.547032744 -392.547032744 Force two-norm initial, final = 0.263332 6.30677e-06 Force max component initial, final = 0.252236 2.16995e-06 Final line search alpha, max atom move = 1 2.16995e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48178 | 0.48178 | 0.48178 | 0.0 | 82.13 Neigh | 0.061532 | 0.061532 | 0.061532 | 0.0 | 10.49 Comm | 0.010068 | 0.010068 | 0.010068 | 0.0 | 1.72 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.08 Other | | 0.0327 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330605 -392.58096 -392.58096 -85.539988 37.924219 -6.3215919 -288.22259 -392.58096 0 1330700 -392.58207 -392.58207 37.83423 27.745211 55.689099 30.06838 -392.58207 0 1330800 -392.58209 -392.58209 3.5116327 2.3106421 3.0876338 5.1366221 -392.58209 0 1330900 -392.58209 -392.58209 0.57629416 1.091831 0.42193163 0.21511984 -392.58209 0 1331000 -392.58209 -392.58209 0.0032434265 -0.038244674 0.027241964 0.020732989 -392.58209 0 1331093 -392.58209 -392.58209 -0.00037764912 -0.00089530957 0.00015508447 -0.00039272225 -392.58209 0 Loop time of 0.644855 on 1 procs for 488 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 = -392.580959505 -392.582091082 -392.582091082 Force two-norm initial, final = 0.364417 1.20175e-06 Force max component initial, final = 0.347549 1.07934e-06 Final line search alpha, max atom move = 1 1.07934e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51121 | 0.51121 | 0.51121 | 0.0 | 79.28 Neigh | 0.071827 | 0.071827 | 0.071827 | 0.0 | 11.14 Comm | 0.013754 | 0.013754 | 0.013754 | 0.0 | 2.13 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.08 Other | | 0.04748 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331093 -392.62435 -392.62435 -99.91331 81.813936 -23.532385 -358.02148 -392.62435 0 1331100 -392.62556 -392.62556 -13.34945 -37.994771 -10.157572 8.1039917 -392.62556 0 1331200 -392.62609 -392.62609 7.8314897 1.3475374 14.732181 7.4147506 -392.62609 0 1331300 -392.62609 -392.62609 0.53036725 0.80274379 0.84980677 -0.061448817 -392.62609 0 1331400 -392.62609 -392.62609 0.53312156 0.99437008 0.69788992 -0.092895322 -392.62609 0 1331500 -392.62609 -392.62609 0.0017908281 0.0021332927 -0.00061156179 0.0038507533 -392.62609 0 1331600 -392.62609 -392.62609 -0.0001686258 -0.00017260858 -0.00015774934 -0.00017551947 -392.62609 0 1331700 -392.62609 -392.62609 -1.8819067e-08 7.9467459e-08 3.5986074e-09 -1.3952327e-07 -392.62609 0 1331722 -392.62609 -392.62609 -4.36382e-08 -5.8864363e-08 -1.8574267e-08 -5.347597e-08 -392.62609 0 Loop time of 0.680787 on 1 procs for 629 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.624349707 -392.626094176 -392.626094176 Force two-norm initial, final = 0.459961 1.26873e-10 Force max component initial, final = 0.431637 7.09431e-11 Final line search alpha, max atom move = 1 7.09431e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56184 | 0.56184 | 0.56184 | 0.0 | 82.53 Neigh | 0.024547 | 0.024547 | 0.024547 | 0.0 | 3.61 Comm | 0.015967 | 0.015967 | 0.015967 | 0.0 | 2.35 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.09 Other | | 0.0777 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331722 -392.67484 -392.67484 -111.88036 113.24481 -33.01165 -415.87425 -392.67484 0 1331800 -392.67719 -392.67719 1.4145898 17.445296 -3.8793509 -9.3221759 -392.67719 0 1331900 -392.6772 -392.6772 2.1771274 3.5951294 2.4170463 0.51920654 -392.6772 0 1332000 -392.6772 -392.6772 -0.11604158 0.22159376 0.31361383 -0.88333233 -392.6772 0 1332100 -392.67721 -392.67721 0.032337464 0.04331701 0.02891739 0.024777993 -392.67721 0 1332200 -392.67721 -392.67721 -0.078795231 -0.08425541 -0.066745377 -0.085384905 -392.67721 0 1332300 -392.67721 -392.67721 -0.0027258343 -0.027004082 0.022234603 -0.0034080242 -392.67721 0 1332400 -392.67721 -392.67721 0.0010512203 -0.0030099482 0.012892724 -0.0067291147 -392.67721 0 1332500 -392.67721 -392.67721 0.0011782144 0.0020828048 0.0048015818 -0.0033497434 -392.67721 0 1332503 -392.67721 -392.67721 0.00066250137 -0.00089379962 0.0024260516 0.00045525213 -392.67721 0 Loop time of 1.067 on 1 procs for 781 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 = -392.674837886 -392.67720527 -392.67720527 Force two-norm initial, final = 0.539605 3.67488e-06 Force max component initial, final = 0.501278 2.92373e-06 Final line search alpha, max atom move = 1 2.92373e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86922 | 0.86922 | 0.86922 | 0.0 | 81.46 Neigh | 0.032059 | 0.032059 | 0.032059 | 0.0 | 3.00 Comm | 0.034261 | 0.034261 | 0.034261 | 0.0 | 3.21 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.1306 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332503 -392.73132 -392.73132 -156.21231 67.094699 -45.521725 -490.20992 -392.73132 0 1332600 -392.73455 -392.73455 -9.4375477 -10.061317 -1.8248687 -16.426457 -392.73455 0 1332700 -392.73459 -392.73459 -1.4495023 -2.0381373 -1.4397092 -0.87066033 -392.73459 0 1332800 -392.73459 -392.73459 0.29815095 0.35857731 0.24418564 0.2916899 -392.73459 0 1332900 -392.73459 -392.73459 -0.0062497384 -0.016590228 -0.0008728557 -0.0012861309 -392.73459 0 1333000 -392.73459 -392.73459 1.6764889e-05 1.5843261e-05 3.3327975e-05 1.123431e-06 -392.73459 0 1333100 -392.73459 -392.73459 6.9540707e-10 2.4187824e-09 -4.3647373e-08 4.3314811e-08 -392.73459 0 1333110 -392.73459 -392.73459 6.2633162e-07 1.5845265e-06 7.8577341e-07 -4.9130505e-07 -392.73459 0 Loop time of 0.805959 on 1 procs for 607 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 = -392.731315089 -392.734588176 -392.734588176 Force two-norm initial, final = 0.620771 2.21869e-09 Force max component initial, final = 0.590738 1.90855e-09 Final line search alpha, max atom move = 1 1.90855e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64355 | 0.64355 | 0.64355 | 0.0 | 79.85 Neigh | 0.044311 | 0.044311 | 0.044311 | 0.0 | 5.50 Comm | 0.014284 | 0.014284 | 0.014284 | 0.0 | 1.77 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.07 Other | | 0.1031 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333110 -392.79397 -392.79397 -189.72753 36.137334 -51.933953 -553.38596 -392.79397 0 1333200 -392.79797 -392.79797 -4.7773733 20.267534 -26.241559 -8.3580948 -392.79797 0 1333300 -392.79802 -392.79802 -0.91134247 0.12817484 -4.5658606 1.7036583 -392.79802 0 1333400 -392.79802 -392.79802 -0.41453316 -0.8964566 -0.49179497 0.14465207 -392.79802 0 1333500 -392.79802 -392.79802 0.10355598 -0.23126008 -0.091840487 0.6337685 -392.79802 0 1333600 -392.79802 -392.79802 -0.0041749447 -0.0084672477 -0.018658147 0.01460056 -392.79802 0 1333700 -392.79802 -392.79802 -0.00019010271 0.00086569584 -0.0019662293 0.00053022531 -392.79802 0 1333800 -392.79802 -392.79802 -6.8278892e-05 0.00059780447 -0.00021593846 -0.00058670268 -392.79802 0 1333900 -392.79802 -392.79802 -9.3969113e-08 -1.3044837e-06 1.1559279e-06 -1.333515e-07 -392.79802 0 1334000 -392.79802 -392.79802 9.9682374e-08 1.5751091e-07 5.6739637e-08 8.4796574e-08 -392.79802 0 1334063 -392.79802 -392.79802 5.9004448e-09 7.4959463e-09 1.564455e-09 8.6409329e-09 -392.79802 0 Loop time of 1.03976 on 1 procs for 953 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 = -392.793973315 -392.798018888 -392.798018888 Force two-norm initial, final = 0.694975 1.61823e-11 Force max component initial, final = 0.666663 1.04111e-11 Final line search alpha, max atom move = 1 1.04111e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85165 | 0.85165 | 0.85165 | 0.0 | 81.91 Neigh | 0.035935 | 0.035935 | 0.035935 | 0.0 | 3.46 Comm | 0.020288 | 0.020288 | 0.020288 | 0.0 | 1.95 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.08 Other | | 0.1309 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334063 -392.86071 -392.86071 -195.44096 33.397166 -44.17329 -575.54675 -392.86071 0 1334100 -392.86457 -392.86457 26.311711 -0.66918417 23.271812 56.332506 -392.86457 0 1334200 -392.86494 -392.86494 9.242976 12.172395 19.658501 -4.1019683 -392.86494 0 1334300 -392.86496 -392.86496 -1.7937752 -1.4606143 -3.2340937 -0.68661738 -392.86496 0 1334400 -392.86496 -392.86496 0.060334171 0.25504241 -0.25803365 0.18399375 -392.86496 0 1334500 -392.86496 -392.86496 0.0032879485 0.0070056968 0.0069825199 -0.0041243714 -392.86496 0 1334600 -392.86496 -392.86496 3.7685968e-06 -8.5118451e-05 6.59704e-05 3.0453842e-05 -392.86496 0 1334621 -392.86496 -392.86496 -1.5473611e-05 -2.0076521e-05 -1.6285863e-05 -1.0058448e-05 -392.86496 0 Loop time of 0.566916 on 1 procs for 558 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 = -392.86071078 -392.864956045 -392.864956045 Force two-norm initial, final = 0.720701 4.78018e-08 Force max component initial, final = 0.693115 2.41646e-08 Final line search alpha, max atom move = 1 2.41646e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42991 | 0.42991 | 0.42991 | 0.0 | 75.83 Neigh | 0.032666 | 0.032666 | 0.032666 | 0.0 | 5.76 Comm | 0.040591 | 0.040591 | 0.040591 | 0.0 | 7.16 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.08 Other | | 0.06321 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334621 -392.92668 -392.92668 -174.86629 42.550365 -24.204597 -542.94465 -392.92668 0 1334700 -392.93033 -392.93033 10.980737 18.304896 10.789542 3.8477733 -392.93033 0 1334800 -392.93037 -392.93037 -0.45411742 -0.65908625 -0.6894923 -0.01377369 -392.93037 0 1334900 -392.93037 -392.93037 -0.0051062367 -0.051242149 -0.04682181 0.082745248 -392.93037 0 1335000 -392.93037 -392.93037 -2.6385781e-05 -2.4994058e-05 -2.8221099e-05 -2.5942185e-05 -392.93037 0 1335100 -392.93037 -392.93037 2.6735951e-07 2.2214235e-07 4.0365737e-07 1.7627881e-07 -392.93037 0 1335143 -392.93037 -392.93037 -4.2212163e-09 -1.6468707e-08 2.7347653e-09 1.0702927e-09 -392.93037 0 Loop time of 0.337793 on 1 procs for 522 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 = -392.926675535 -392.93037024 -392.93037024 Force two-norm initial, final = 0.679395 2.05909e-11 Force max component initial, final = 0.653628 1.98161e-11 Final line search alpha, max atom move = 1 1.98161e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27279 | 0.27279 | 0.27279 | 0.0 | 80.76 Neigh | 0.018625 | 0.018625 | 0.018625 | 0.0 | 5.51 Comm | 0.011563 | 0.011563 | 0.011563 | 0.0 | 3.42 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.13 Other | | 0.0343 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 62 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335143 -392.98479 -392.98479 -134.99799 46.116653 2.2563866 -453.367 -392.98479 0 1335200 -392.98726 -392.98726 -51.535179 -40.838072 -34.31428 -79.453185 -392.98726 0 1335300 -392.98734 -392.98734 -0.61175865 -1.1445019 -0.79019447 0.099420379 -392.98734 0 1335400 -392.98734 -392.98734 -0.51455336 0.34680178 -0.2143815 -1.6760804 -392.98734 0 1335500 -392.98734 -392.98734 -0.15354759 -0.8601932 0.86150396 -0.46195351 -392.98734 0 1335600 -392.98734 -392.98734 -0.17333382 -0.30304288 -0.064725537 -0.15223304 -392.98734 0 1335700 -392.98734 -392.98734 -0.097994805 0.083229838 -0.16028566 -0.21692859 -392.98734 0 1335800 -392.98734 -392.98734 -0.11359896 -0.045209166 -0.14219857 -0.15338914 -392.98734 0 1335900 -392.98734 -392.98734 -0.021245608 0.01501539 -0.0097693904 -0.068982823 -392.98734 0 1336000 -392.98734 -392.98734 0.00036623993 0.00039032168 0.00043033471 0.00027806339 -392.98734 0 1336100 -392.98734 -392.98734 -1.6260201e-08 -1.4924799e-07 4.3125956e-07 -3.3079217e-07 -392.98734 0 1336200 -392.98734 -392.98734 -1.9929975e-08 -2.3686274e-08 -1.7548015e-08 -1.8555635e-08 -392.98734 0 1336259 -392.98734 -392.98734 -6.5570335e-09 1.1439966e-08 5.8207791e-08 -8.9318857e-08 -392.98734 0 Loop time of 0.838971 on 1 procs for 1116 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 = -392.984788264 -392.987342485 -392.987342485 Force two-norm initial, final = 0.568333 1.30019e-10 Force max component initial, final = 0.545633 1.07518e-10 Final line search alpha, max atom move = 1 1.07518e-10 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69759 | 0.69759 | 0.69759 | 0.0 | 83.15 Neigh | 0.025445 | 0.025445 | 0.025445 | 0.0 | 3.03 Comm | 0.024308 | 0.024308 | 0.024308 | 0.0 | 2.90 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.11 Other | | 0.09049 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336259 -393.02785 -393.02785 -95.56214 13.67077 22.922488 -323.27968 -393.02785 0 1336300 -393.02911 -393.02911 -9.4421213 -8.7875722 -24.084686 4.5458945 -393.02911 0 1336400 -393.02917 -393.02917 -1.8862406 0.99358749 -6.4073769 -0.24493249 -393.02917 0 1336500 -393.02917 -393.02917 0.70678532 -0.78155011 0.35020592 2.5517001 -393.02917 0 1336600 -393.02917 -393.02917 -0.99233559 0.23921053 -1.5820527 -1.6341646 -393.02917 0 1336700 -393.02917 -393.02917 0.093191128 0.0047051178 0.19743847 0.077429801 -393.02917 0 1336800 -393.02917 -393.02917 0.011575772 0.02193405 0.0082544167 0.0045388495 -393.02917 0 1336900 -393.02917 -393.02917 -3.1284106e-06 2.0581467e-05 -9.6106202e-06 -2.0356078e-05 -393.02917 0 1337000 -393.02917 -393.02917 7.2039332e-10 -6.7520061e-07 -4.7239127e-06 5.4012745e-06 -393.02917 0 1337011 -393.02917 -393.02917 -7.1878175e-08 5.4390398e-07 -8.6239193e-07 1.0285342e-07 -393.02917 0 Loop time of 0.864069 on 1 procs for 752 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 = -393.027854116 -393.029172659 -393.029172659 Force two-norm initial, final = 0.405426 1.28456e-09 Force max component initial, final = 0.388992 1.03752e-09 Final line search alpha, max atom move = 1 1.03752e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66373 | 0.66373 | 0.66373 | 0.0 | 76.81 Neigh | 0.033762 | 0.033762 | 0.033762 | 0.0 | 3.91 Comm | 0.033678 | 0.033678 | 0.033678 | 0.0 | 3.90 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.08 Other | | 0.132 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337011 -393.05137 -393.05137 -58.615691 -46.112387 36.02127 -165.75596 -393.05137 0 1337100 -393.05175 -393.05175 1.8259162 -0.92155968 5.2781592 1.121149 -393.05175 0 1337200 -393.05176 -393.05176 1.0635384 2.3792333 0.8950368 -0.083654863 -393.05176 0 1337300 -393.05176 -393.05176 1.1956498 1.8406515 0.53010012 1.2161978 -393.05176 0 1337400 -393.05176 -393.05176 0.24035668 -0.30565142 0.67671103 0.35001043 -393.05176 0 1337500 -393.05176 -393.05176 0.046263276 -0.11050743 0.07799491 0.17130235 -393.05176 0 1337600 -393.05176 -393.05176 0.14633313 0.14061101 0.12319047 0.17519792 -393.05176 0 1337700 -393.05176 -393.05176 0.0036214774 0.01537069 -0.00051926683 -0.0039869908 -393.05176 0 1337800 -393.05176 -393.05176 3.4669046e-07 0.0023664978 0.00020435535 -0.0025698131 -393.05176 0 1337900 -393.05176 -393.05176 -2.7681617e-06 -4.7409922e-05 8.6986356e-05 -4.7880919e-05 -393.05176 0 1338000 -393.05176 -393.05176 2.6695769e-08 6.7695396e-08 4.0899495e-08 -2.8507585e-08 -393.05176 0 1338008 -393.05176 -393.05176 -6.186431e-08 4.0228225e-08 5.3314456e-07 -7.5896572e-07 -393.05176 0 Loop time of 1.14102 on 1 procs for 997 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 = -393.051367671 -393.051761571 -393.051761571 Force two-norm initial, final = 0.220342 1.15842e-09 Force max component initial, final = 0.199422 9.13167e-10 Final line search alpha, max atom move = 1 9.13167e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96622 | 0.96622 | 0.96622 | 0.0 | 84.68 Neigh | 0.022772 | 0.022772 | 0.022772 | 0.0 | 2.00 Comm | 0.022135 | 0.022135 | 0.022135 | 0.0 | 1.94 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.08 Other | | 0.1288 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338008 -393.05375 -393.05375 -8.2134539 -89.338337 54.489196 10.20878 -393.05375 0 1338100 -393.05378 -393.05378 -0.81655144 -1.4657185 -0.25625762 -0.72767821 -393.05378 0 1338200 -393.05378 -393.05378 -0.025065275 0.058466038 0.053385802 -0.18704767 -393.05378 0 1338300 -393.05378 -393.05378 -0.17458187 -0.5469072 -0.3854761 0.40863769 -393.05378 0 1338400 -393.05378 -393.05378 -0.021989637 0.023340216 0.068455193 -0.15776432 -393.05378 0 1338500 -393.05378 -393.05378 0.0068909555 0.0056811299 0.0090084477 0.005983289 -393.05378 0 1338600 -393.05378 -393.05378 1.7674911e-05 -0.0003173784 0.00043003887 -5.9635735e-05 -393.05378 0 1338700 -393.05378 -393.05378 -6.8017896e-06 -1.0114812e-05 -4.4107851e-06 -5.8797718e-06 -393.05378 0 1338800 -393.05378 -393.05378 -4.0149511e-08 -4.4437811e-08 -2.0219324e-08 -5.5791398e-08 -393.05378 0 1338863 -393.05378 -393.05378 -2.416357e-08 -3.6560208e-08 -4.3684063e-08 7.7535592e-09 -393.05378 0 Loop time of 0.687843 on 1 procs for 855 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 = -393.053745263 -393.053784911 -393.053784911 Force two-norm initial, final = 0.127592 6.97157e-11 Force max component initial, final = 0.107475 5.2547e-11 Final line search alpha, max atom move = 1 5.2547e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60112 | 0.60112 | 0.60112 | 0.0 | 87.39 Neigh | 0.003392 | 0.003392 | 0.003392 | 0.0 | 0.49 Comm | 0.018573 | 0.018573 | 0.018573 | 0.0 | 2.70 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.21 Other | | 0.06317 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338863 -393.03647 -393.03647 31.403999 -138.14504 69.182531 163.1745 -393.03647 0 1338900 -393.03676 -393.03676 8.9620248 17.327551 12.100465 -2.5419417 -393.03676 0 1339000 -393.03678 -393.03678 -0.06283917 -0.22520103 -0.078780489 0.115464 -393.03678 0 1339100 -393.03678 -393.03678 0.16439169 0.11075594 0.24483848 0.13758066 -393.03678 0 1339200 -393.03678 -393.03678 0.10537471 0.12907356 0.10006982 0.086980759 -393.03678 0 1339300 -393.03678 -393.03678 0.0015520979 -0.0056261646 0.00010180547 0.010180653 -393.03678 0 1339400 -393.03678 -393.03678 7.9620837e-06 1.2600202e-05 -2.9674893e-06 1.4253538e-05 -393.03678 0 1339500 -393.03678 -393.03678 2.4703487e-06 3.7907038e-06 3.9465567e-06 -3.262144e-07 -393.03678 0 1339600 -393.03678 -393.03678 -2.3411622e-09 -1.6314384e-08 -5.562863e-09 1.4853761e-08 -393.03678 0 1339678 -393.03678 -393.03678 -2.4417453e-08 -1.8436476e-08 -4.0084355e-08 -1.4731529e-08 -393.03678 0 Loop time of 0.685449 on 1 procs for 815 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 = -393.03646797 -393.036776462 -393.036776462 Force two-norm initial, final = 0.275034 5.65415e-11 Force max component initial, final = 0.196299 4.82178e-11 Final line search alpha, max atom move = 1 4.82178e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55505 | 0.55505 | 0.55505 | 0.0 | 80.98 Neigh | 0.050024 | 0.050024 | 0.050024 | 0.0 | 7.30 Comm | 0.018737 | 0.018737 | 0.018737 | 0.0 | 2.73 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.12 Other | | 0.06066 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13185 ave 13185 max 13185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13185 Ave neighs/atom = 113.664 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339678 -393.00337 -393.00337 63.00405 -172.1888 81.781518 279.41943 -393.00337 0 1339700 -393.00419 -393.00419 60.480758 113.90377 -5.5489532 73.087453 -393.00419 0 1339800 -393.00428 -393.00428 -4.9764104 -1.4500297 -9.5840549 -3.8951466 -393.00428 0 1339900 -393.00428 -393.00428 0.65265866 1.5403585 0.4377366 -0.020119126 -393.00428 0 1340000 -393.00428 -393.00428 -0.39748822 -0.063960443 -0.81292318 -0.31558104 -393.00428 0 1340100 -393.00428 -393.00428 0.0060538801 0.0029631792 0.018028491 -0.0028300296 -393.00428 0 1340132 -393.00428 -393.00428 0.045217182 0.023444732 0.061905457 0.050301357 -393.00428 0 Loop time of 0.344887 on 1 procs for 454 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 = -393.003372831 -393.00428106 -393.00428106 Force two-norm initial, final = 0.417022 0.000100086 Force max component initial, final = 0.336156 7.44722e-05 Final line search alpha, max atom move = 1 7.44722e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28067 | 0.28067 | 0.28067 | 0.0 | 81.38 Neigh | 0.01794 | 0.01794 | 0.01794 | 0.0 | 5.20 Comm | 0.011291 | 0.011291 | 0.011291 | 0.0 | 3.27 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.13 Other | | 0.03446 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13179 ave 13179 max 13179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13179 Ave neighs/atom = 113.612 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340132 -392.96036 -392.96036 103.52841 -154.08868 98.781736 365.89218 -392.96036 0 1340200 -392.96192 -392.96192 -2.9181744 -2.4911532 -4.8960433 -1.3673267 -392.96192 0 1340300 -392.96194 -392.96194 -0.15310702 0.37353021 -0.4975131 -0.33533816 -392.96194 0 1340400 -392.96194 -392.96194 0.079361324 -0.14060082 -0.041753363 0.42043816 -392.96194 0 1340500 -392.96194 -392.96194 0.019860631 -0.020317129 0.036607225 0.043291798 -392.96194 0 1340600 -392.96194 -392.96194 2.6856248e-06 4.8798943e-06 -5.2058333e-06 8.3828135e-06 -392.96194 0 1340700 -392.96194 -392.96194 1.0941292e-07 3.1041637e-07 -2.2690286e-07 2.4472525e-07 -392.96194 0 1340800 -392.96194 -392.96194 6.6695062e-09 3.0238773e-08 6.3429547e-09 -1.6573209e-08 -392.96194 0 1340843 -392.96194 -392.96194 -1.2630138e-08 -1.4262536e-08 -5.0358238e-09 -1.8592054e-08 -392.96194 0 Loop time of 0.745463 on 1 procs for 711 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.960364361 -392.96193711 -392.96193711 Force two-norm initial, final = 0.507191 3.00233e-11 Force max component initial, final = 0.440225 2.23656e-11 Final line search alpha, max atom move = 1 2.23656e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63005 | 0.63005 | 0.63005 | 0.0 | 84.52 Neigh | 0.043992 | 0.043992 | 0.043992 | 0.0 | 5.90 Comm | 0.016934 | 0.016934 | 0.016934 | 0.0 | 2.27 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.10 Other | | 0.05363 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340843 -393.00025 -393.00025 -107.71865 -27.340221 7.4661366 -303.28188 -393.00025 0 1340900 -393.0014 -393.0014 -1.9096902 -8.5750481 9.7476243 -6.9016468 -393.0014 0 1341000 -393.00143 -393.00143 0.019928572 -0.015700159 0.38191565 -0.30642977 -393.00143 0 1341100 -393.00143 -393.00143 -0.030892315 0.10649213 0.14009776 -0.33926683 -393.00143 0 1341200 -393.00143 -393.00143 -0.00017367346 0.0051380648 0.0067835899 -0.012442675 -393.00143 0 1341237 -393.00143 -393.00143 -0.018625007 -0.026781673 -0.0097514331 -0.019341914 -393.00143 0 Loop time of 0.281865 on 1 procs for 394 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.000246808 -393.001434141 -393.001434141 Force two-norm initial, final = 0.381252 4.15688e-05 Force max component initial, final = 0.36495 3.22217e-05 Final line search alpha, max atom move = 1 3.22217e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21961 | 0.21961 | 0.21961 | 0.0 | 77.91 Neigh | 0.024039 | 0.024039 | 0.024039 | 0.0 | 8.53 Comm | 0.010035 | 0.010035 | 0.010035 | 0.0 | 3.56 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.13 Other | | 0.02774 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341237 -392.95697 -392.95697 117.27743 -138.79213 129.60319 361.02125 -392.95697 0 1341300 -392.95852 -392.95852 -7.5049496 -11.664439 3.118731 -13.96914 -392.95852 0 1341400 -392.95858 -392.95858 0.16990407 0.86452157 -0.14635011 -0.20845924 -392.95858 0 1341500 -392.95858 -392.95858 -0.1021507 0.012541342 -0.18049255 -0.1385009 -392.95858 0 1341600 -392.95858 -392.95858 -0.00011640909 0.00058706247 -0.00081910531 -0.00011718444 -392.95858 0 1341700 -392.95858 -392.95858 -5.2523611e-06 1.7704992e-05 1.0099725e-05 -4.35618e-05 -392.95858 0 1341800 -392.95858 -392.95858 -3.9216431e-09 -5.3839122e-08 1.628771e-08 2.5786483e-08 -392.95858 0 1341815 -392.95858 -392.95858 1.3229209e-09 2.1297288e-10 1.5000478e-09 2.2557421e-09 -392.95858 0 Loop time of 0.562513 on 1 procs for 578 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 = -392.956969375 -392.958578932 -392.958578932 Force two-norm initial, final = 0.506515 5.69005e-12 Force max component initial, final = 0.434361 2.71364e-12 Final line search alpha, max atom move = 1 2.71364e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46682 | 0.46682 | 0.46682 | 0.0 | 82.99 Neigh | 0.020969 | 0.020969 | 0.020969 | 0.0 | 3.73 Comm | 0.014475 | 0.014475 | 0.014475 | 0.0 | 2.57 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.10 Other | | 0.05958 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341815 -392.91299 -392.91299 125.27403 -129.64352 130.70586 374.75974 -392.91299 0 1341900 -392.91468 -392.91468 3.2343875 23.908569 1.7230185 -15.928425 -392.91468 0 1342000 -392.91469 -392.91469 0.13303673 0.32719253 -0.20060037 0.27251802 -392.91469 0 1342100 -392.91469 -392.91469 -0.0028023445 -0.0083697471 -0.00488362 0.0048463335 -392.91469 0 1342200 -392.91469 -392.91469 -0.00088317784 -0.00071532256 -0.0010599562 -0.00087425472 -392.91469 0 1342249 -392.91469 -392.91469 2.4884492e-08 1.8860366e-08 3.0193363e-08 2.5599748e-08 -392.91469 0 Loop time of 0.592394 on 1 procs for 434 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 = -392.912993986 -392.914693055 -392.914693055 Force two-norm initial, final = 0.518483 5.80873e-11 Force max component initial, final = 0.450967 3.6336e-11 Final line search alpha, max atom move = 1 3.6336e-11 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46875 | 0.46875 | 0.46875 | 0.0 | 79.13 Neigh | 0.047651 | 0.047651 | 0.047651 | 0.0 | 8.04 Comm | 0.026848 | 0.026848 | 0.026848 | 0.0 | 4.53 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.07 Other | | 0.04866 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342249 -392.87211 -392.87211 129.42483 -86.499907 118.94242 355.83198 -392.87211 0 1342300 -392.8736 -392.8736 -2.1144866 -5.3976223 -2.106306 1.1604684 -392.8736 0 1342400 -392.87363 -392.87363 -0.12804476 -0.95376377 -0.038115378 0.60774485 -392.87363 0 1342500 -392.87363 -392.87363 0.0023841475 0.0059766727 0.041527046 -0.040351276 -392.87363 0 1342600 -392.87363 -392.87363 -0.0052230837 -0.0024205319 0.00011367023 -0.013362389 -392.87363 0 1342700 -392.87363 -392.87363 -0.00063949335 -0.00050193177 -0.0011353911 -0.0002811572 -392.87363 0 1342800 -392.87363 -392.87363 -2.0540873e-06 -2.0470035e-06 -6.1776437e-08 -4.0534821e-06 -392.87363 0 1342853 -392.87363 -392.87363 8.8941645e-08 1.101152e-07 1.7701855e-07 -2.0308813e-08 -392.87363 0 Loop time of 0.47237 on 1 procs for 604 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 = -392.872112714 -392.873628543 -392.873628543 Force two-norm initial, final = 0.478955 2.54433e-10 Force max component initial, final = 0.428272 2.13081e-10 Final line search alpha, max atom move = 1 2.13081e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39153 | 0.39153 | 0.39153 | 0.0 | 82.89 Neigh | 0.023085 | 0.023085 | 0.023085 | 0.0 | 4.89 Comm | 0.013282 | 0.013282 | 0.013282 | 0.0 | 2.81 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.12 Other | | 0.0438 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342853 -392.83758 -392.83758 111.25024 -52.035881 90.45854 295.32806 -392.83758 0 1342900 -392.83861 -392.83861 -3.8602276 16.069097 -14.778793 -12.870986 -392.83861 0 1343000 -392.83865 -392.83865 -0.56500302 -0.84179552 -0.56648638 -0.28672715 -392.83865 0 1343100 -392.83865 -392.83865 0.014087269 0.11179822 0.03351544 -0.10305185 -392.83865 0 1343200 -392.83865 -392.83865 0.1055791 0.26201898 0.060634981 -0.0059166446 -392.83865 0 1343300 -392.83865 -392.83865 0.010355961 0.010890381 0.0073439042 0.012833597 -392.83865 0 1343400 -392.83865 -392.83865 8.8616478e-05 0.0002303788 -0.00015001447 0.00018548511 -392.83865 0 1343500 -392.83865 -392.83865 1.3015663e-07 4.403799e-07 -4.9953414e-07 4.4962413e-07 -392.83865 0 1343600 -392.83865 -392.83865 -9.8154634e-10 -1.2288147e-09 -6.1562985e-10 -1.1001945e-09 -392.83865 0 1343637 -392.83865 -392.83865 1.1740313e-08 2.7968865e-09 1.4999189e-08 1.7424863e-08 -392.83865 0 Loop time of 1.08111 on 1 procs for 784 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 = -392.83757564 -392.838649882 -392.838649882 Force two-norm initial, final = 0.390743 2.94203e-11 Force max component initial, final = 0.355521 2.09754e-11 Final line search alpha, max atom move = 1 2.09754e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.907 | 0.907 | 0.907 | 0.0 | 83.90 Neigh | 0.025403 | 0.025403 | 0.025403 | 0.0 | 2.35 Comm | 0.027548 | 0.027548 | 0.027548 | 0.0 | 2.55 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.07 Other | | 0.1203 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343637 -392.81116 -392.81116 84.01803 -30.637571 60.523272 222.16839 -392.81116 0 1343700 -392.81178 -392.81178 -1.1723043 0.81121199 0.76330023 -5.091425 -392.81178 0 1343800 -392.81179 -392.81179 1.0504012 1.9101829 2.0530847 -0.81206396 -392.81179 0 1343900 -392.81179 -392.81179 1.2172198 0.035653245 2.7304081 0.88559808 -392.81179 0 1344000 -392.81179 -392.81179 0.20776162 -3.6206387 3.0453554 1.1985682 -392.81179 0 1344100 -392.81179 -392.81179 -0.3313803 -0.49757479 0.21329214 -0.70985825 -392.81179 0 1344200 -392.81179 -392.81179 -0.31256506 0.14238284 -0.42009541 -0.65998263 -392.81179 0 1344300 -392.81179 -392.81179 -0.31389648 -0.23684845 -0.54315686 -0.16168415 -392.81179 0 1344400 -392.81179 -392.81179 0.019397103 0.12412987 -0.013562213 -0.05237635 -392.81179 0 1344500 -392.81179 -392.81179 0.00078524522 0.00080504571 0.0014071421 0.00014354783 -392.81179 0 1344541 -392.81179 -392.81179 -0.00066132856 -0.00053063351 -0.00049720087 -0.0009561513 -392.81179 0 Loop time of 0.635474 on 1 procs for 904 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 = -392.811164751 -392.811788508 -392.811788508 Force two-norm initial, final = 0.29031 1.88613e-06 Force max component initial, final = 0.267497 1.1512e-06 Final line search alpha, max atom move = 1 1.1512e-06 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51512 | 0.51512 | 0.51512 | 0.0 | 81.06 Neigh | 0.0094717 | 0.0094717 | 0.0094717 | 0.0 | 1.49 Comm | 0.049437 | 0.049437 | 0.049437 | 0.0 | 7.78 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.14 Other | | 0.06042 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344541 -392.79376 -392.79376 57.951 -13.343588 39.02363 148.17296 -392.79376 0 1344600 -392.79404 -392.79404 3.705493 -2.6250495 0.28444328 13.457085 -392.79404 0 1344700 -392.79404 -392.79404 -0.57235019 -0.18132424 -1.016587 -0.51913937 -392.79404 0 1344800 -392.79404 -392.79404 -0.11599557 0.020726415 -0.29664494 -0.072068173 -392.79404 0 1344900 -392.79404 -392.79404 0.0033400828 -0.0032592963 0.019507947 -0.0062284024 -392.79404 0 1345000 -392.79404 -392.79404 0.00083830665 0.014331559 -0.0083082133 -0.003508426 -392.79404 0 1345073 -392.79404 -392.79404 7.0161004e-05 0.00057885699 -8.3456205e-05 -0.00028491777 -392.79404 0 Loop time of 0.502097 on 1 procs for 532 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 = -392.793762872 -392.794043048 -392.794043048 Force two-norm initial, final = 0.192236 7.86333e-07 Force max component initial, final = 0.178429 6.9714e-07 Final line search alpha, max atom move = 1 6.9714e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43107 | 0.43107 | 0.43107 | 0.0 | 85.85 Neigh | 0.0098498 | 0.0098498 | 0.0098498 | 0.0 | 1.96 Comm | 0.011647 | 0.011647 | 0.011647 | 0.0 | 2.32 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.10 Other | | 0.04895 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345073 -392.7854 -392.7854 24.838726 -11.230289 17.106112 68.640356 -392.7854 0 1345100 -392.78546 -392.78546 1.7696244 1.5813881 2.0768152 1.6506701 -392.78546 0 1345200 -392.78546 -392.78546 0.0062003512 -0.10747698 0.23834194 -0.11226391 -392.78546 0 1345300 -392.78546 -392.78546 0.0065672754 5.7491308e-05 0.0024051148 0.01723922 -392.78546 0 1345400 -392.78546 -392.78546 0.021390764 0.040136319 0.054337704 -0.030301732 -392.78546 0 1345470 -392.78546 -392.78546 -1.1343105e-05 -0.00059806715 0.0013571407 -0.00079310288 -392.78546 0 Loop time of 0.400202 on 1 procs for 397 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 = -392.785399488 -392.785460387 -392.785460387 Force two-norm initial, final = 0.0893687 2.05779e-06 Force max component initial, final = 0.0826641 1.63448e-06 Final line search alpha, max atom move = 1 1.63448e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32259 | 0.32259 | 0.32259 | 0.0 | 80.61 Neigh | 0.0035169 | 0.0035169 | 0.0035169 | 0.0 | 0.88 Comm | 0.0093889 | 0.0093889 | 0.0093889 | 0.0 | 2.35 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.10 Other | | 0.06424 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345470 -392.78578 -392.78578 -2.529124 5.0162632 -4.5405346 -8.0631007 -392.78578 0 1345500 -392.78578 -392.78578 -2.9520078 -4.2480584 -2.8438879 -1.7640772 -392.78578 0 1345600 -392.78578 -392.78578 -0.65805241 -0.3893719 -0.42603675 -1.1587486 -392.78578 0 1345700 -392.78578 -392.78578 -0.16051603 0.16256481 0.086740654 -0.73085354 -392.78578 0 1345800 -392.78578 -392.78578 -0.12870031 0.059401798 -0.25212592 -0.19337682 -392.78578 0 1345900 -392.78578 -392.78578 -0.02421406 0.0057464997 -0.023178695 -0.055209985 -392.78578 0 1345941 -392.78578 -392.78578 -1.3469643e-05 -0.00019518401 0.00067184546 -0.00051707038 -392.78578 0 Loop time of 0.333751 on 1 procs for 471 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 = -392.785776125 -392.785784159 -392.785784159 Force two-norm initial, final = 0.0157104 1.31457e-06 Force max component initial, final = 0.00971086 8.09142e-07 Final line search alpha, max atom move = 1 8.09142e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28358 | 0.28358 | 0.28358 | 0.0 | 84.97 Neigh | 0.0023048 | 0.0023048 | 0.0023048 | 0.0 | 0.69 Comm | 0.010859 | 0.010859 | 0.010859 | 0.0 | 3.25 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.15 Other | | 0.03642 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13173 ave 13173 max 13173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13173 Ave neighs/atom = 113.56 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345941 -392.79506 -392.79506 -33.51141 12.231524 -26.123418 -86.642337 -392.79506 0 1346000 -392.79518 -392.79518 3.6258316 1.3800309 4.9660949 4.5313692 -392.79518 0 1346100 -392.79518 -392.79518 0.50743549 0.60443182 0.62123904 0.29663561 -392.79518 0 1346200 -392.79518 -392.79518 0.24784496 0.14552593 0.12677468 0.47123428 -392.79518 0 1346300 -392.79518 -392.79518 -0.0047704485 0.011616881 0.015475263 -0.04140349 -392.79518 0 1346400 -392.79518 -392.79518 -0.0008737743 0.005872633 -0.028055611 0.019561655 -392.79518 0 1346500 -392.79518 -392.79518 -0.0040463678 -0.0059647324 0.0028780128 -0.0090523839 -392.79518 0 1346600 -392.79518 -392.79518 0.00036968483 0.000353487 0.00039498823 0.00036057927 -392.79518 0 1346699 -392.79518 -392.79518 -8.5694085e-07 4.2450262e-07 1.7687942e-07 -3.1722046e-06 -392.79518 0 Loop time of 0.960539 on 1 procs for 758 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 = -392.795058231 -392.795182016 -392.795182016 Force two-norm initial, final = 0.115232 1.47545e-08 Force max component initial, final = 0.104348 4.17882e-09 Final line search alpha, max atom move = 1 4.17882e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79437 | 0.79437 | 0.79437 | 0.0 | 82.70 Neigh | 0.015598 | 0.015598 | 0.015598 | 0.0 | 1.62 Comm | 0.016531 | 0.016531 | 0.016531 | 0.0 | 1.72 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.08 Other | | 0.1332 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346699 -392.81359 -392.81359 -63.924361 18.12917 -46.972956 -162.9293 -392.81359 0 1346700 -392.8136 -392.8136 42.003869 77.71437 44.161077 4.1361609 -392.8136 0 1346800 -392.81398 -392.81398 -8.797138 -6.2797837 -7.9508816 -12.160749 -392.81398 0 1346900 -392.81399 -392.81399 0.49508604 1.2447487 -0.1654541 0.4059635 -392.81399 0 1347000 -392.81399 -392.81399 0.06870221 -0.056246723 0.051782427 0.21057093 -392.81399 0 1347100 -392.81399 -392.81399 0.004900955 0.0079156467 0.0038206716 0.0029665465 -392.81399 0 1347191 -392.81399 -392.81399 -0.00096183218 -0.0011102143 -0.0010549782 -0.00072030404 -392.81399 0 Loop time of 0.646233 on 1 procs for 492 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 = -392.81358826 -392.813988045 -392.813988045 Force two-norm initial, final = 0.214133 2.48712e-06 Force max component initial, final = 0.196212 1.33681e-06 Final line search alpha, max atom move = 1 1.33681e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53421 | 0.53421 | 0.53421 | 0.0 | 82.66 Neigh | 0.030631 | 0.030631 | 0.030631 | 0.0 | 4.74 Comm | 0.012769 | 0.012769 | 0.012769 | 0.0 | 1.98 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.08 Other | | 0.06804 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347191 -392.84102 -392.84102 -88.061466 37.690401 -71.086748 -230.78805 -392.84102 0 1347200 -392.84156 -392.84156 28.6439 36.229078 54.150123 -4.4475019 -392.84156 0 1347300 -392.8418 -392.8418 9.6552388 10.985085 3.8533875 14.127244 -392.8418 0 1347400 -392.8418 -392.8418 0.36953168 0.44517448 0.16917945 0.49424111 -392.8418 0 1347500 -392.8418 -392.8418 0.14837818 0.12124637 0.2343936 0.089494569 -392.8418 0 1347600 -392.8418 -392.8418 -0.071381722 0.14004907 -0.27488665 -0.079307579 -392.8418 0 1347700 -392.8418 -392.8418 -0.012573083 0.0077577013 -0.036033533 -0.0094434171 -392.8418 0 1347800 -392.8418 -392.8418 -0.0011146566 -0.004817331 0.0012286412 0.00024472012 -392.8418 0 1347900 -392.8418 -392.8418 -3.4794886e-07 -3.8315848e-05 6.5103728e-05 -2.7831727e-05 -392.8418 0 1348000 -392.8418 -392.8418 -1.3706582e-08 -4.7299569e-08 3.0434783e-09 3.1363443e-09 -392.8418 0 1348011 -392.8418 -392.8418 9.2599624e-09 1.3237204e-08 8.1843385e-09 6.3583446e-09 -392.8418 0 Loop time of 0.652584 on 1 procs for 820 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 = -392.841020952 -392.841802047 -392.841802047 Force two-norm initial, final = 0.306064 4.57378e-11 Force max component initial, final = 0.277901 1.59358e-11 Final line search alpha, max atom move = 1 1.59358e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53968 | 0.53968 | 0.53968 | 0.0 | 82.70 Neigh | 0.017853 | 0.017853 | 0.017853 | 0.0 | 2.74 Comm | 0.018694 | 0.018694 | 0.018694 | 0.0 | 2.86 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.12 Other | | 0.07541 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348011 -392.87593 -392.87593 -110.49243 58.045042 -102.19503 -287.3273 -392.87593 0 1348100 -392.87712 -392.87712 17.087769 10.199235 16.479494 24.584578 -392.87712 0 1348200 -392.87713 -392.87713 8.1147488 10.312741 6.1545741 7.876931 -392.87713 0 1348300 -392.87713 -392.87713 -0.019723348 0.010974632 -0.024381981 -0.045762693 -392.87713 0 1348400 -392.87713 -392.87713 0.018075865 -0.01059889 0.03660037 0.028226115 -392.87713 0 1348500 -392.87713 -392.87713 6.3072494e-06 4.9374805e-06 5.9096865e-06 8.0745812e-06 -392.87713 0 1348600 -392.87713 -392.87713 1.4780504e-07 -1.4746537e-08 -3.9202713e-07 8.5018878e-07 -392.87713 0 1348686 -392.87713 -392.87713 -2.042161e-08 -2.3577786e-08 -1.6603114e-08 -2.1083931e-08 -392.87713 0 Loop time of 0.861759 on 1 procs for 675 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 = -392.875929522 -392.87713182 -392.87713182 Force two-norm initial, final = 0.387902 5.02623e-11 Force max component initial, final = 0.345929 2.83777e-11 Final line search alpha, max atom move = 1 2.83777e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66465 | 0.66465 | 0.66465 | 0.0 | 77.13 Neigh | 0.052419 | 0.052419 | 0.052419 | 0.0 | 6.08 Comm | 0.031412 | 0.031412 | 0.031412 | 0.0 | 3.65 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.08 Other | | 0.1125 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348686 -392.91577 -392.91577 -110.16318 101.71008 -119.17856 -313.02105 -392.91577 0 1348700 -392.91693 -392.91693 -3.4001189 -9.1658138 -11.792066 10.757523 -392.91693 0 1348800 -392.91721 -392.91721 -9.935044 -9.2197192 -7.805232 -12.780181 -392.91721 0 1348900 -392.91722 -392.91722 -0.22154319 -0.22174244 -0.024931731 -0.41795541 -392.91722 0 1349000 -392.91722 -392.91722 -0.1287247 -0.40970132 0.10561053 -0.08208331 -392.91722 0 1349100 -392.91722 -392.91722 -0.028036215 -0.059886434 0.021107458 -0.045329669 -392.91722 0 1349154 -392.91722 -392.91722 -0.0018526087 -0.0023454363 -0.0015944096 -0.0016179802 -392.91722 0 Loop time of 0.497243 on 1 procs for 468 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.915768722 -392.917219885 -392.917219885 Force two-norm initial, final = 0.436422 4.81224e-06 Force max component initial, final = 0.376791 2.82217e-06 Final line search alpha, max atom move = 1 2.82217e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39702 | 0.39702 | 0.39702 | 0.0 | 79.84 Neigh | 0.027175 | 0.027175 | 0.027175 | 0.0 | 5.47 Comm | 0.013311 | 0.013311 | 0.013311 | 0.0 | 2.68 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.05915 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349154 -392.95695 -392.95695 -106.10285 127.97161 -123.07341 -323.20674 -392.95695 0 1349200 -392.95844 -392.95844 -4.5927441 11.411181 1.0790096 -26.268423 -392.95844 0 1349300 -392.95849 -392.95849 -2.3914725 -2.4577073 -2.1696413 -2.5470689 -392.95849 0 1349400 -392.9585 -392.9585 -2.9546498 -2.3022423 -4.019684 -2.5420231 -392.9585 0 1349500 -392.9585 -392.9585 -1.296503 -1.7060776 -0.58773819 -1.5956933 -392.9585 0 1349600 -392.9585 -392.9585 -0.098213499 -0.094153421 -0.071544684 -0.12894239 -392.9585 0 1349700 -392.9585 -392.9585 -0.089743552 -0.085869576 -0.11261432 -0.070746756 -392.9585 0 1349800 -392.9585 -392.9585 -0.080063831 -0.1409161 -0.11151281 0.012237414 -392.9585 0 1349900 -392.9585 -392.9585 0.007947882 0.011020671 0.0027798041 0.010043171 -392.9585 0 1349972 -392.9585 -392.9585 -0.00051950113 0.0068314216 -0.0028526285 -0.0055372965 -392.9585 0 Loop time of 1.20536 on 1 procs for 818 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 = -392.95695104 -392.958500886 -392.958500886 Force two-norm initial, final = 0.458711 1.12365e-05 Force max component initial, final = 0.388978 8.21807e-06 Final line search alpha, max atom move = 1 8.21807e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99043 | 0.99043 | 0.99043 | 0.0 | 82.17 Neigh | 0.045634 | 0.045634 | 0.045634 | 0.0 | 3.79 Comm | 0.044024 | 0.044024 | 0.044024 | 0.0 | 3.65 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.07 Other | | 0.1243 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349972 -392.99607 -392.99607 -97.222991 137.40941 -116.88417 -312.19421 -392.99607 0 1350000 -392.99731 -392.99731 -50.338376 -115.6838 -102.31683 66.985496 -392.99731 0 1350100 -392.99747 -392.99747 -4.0172258 -6.011112 -0.28111675 -5.7594485 -392.99747 0 1350200 -392.99747 -392.99747 1.288437 1.7945695 0.10504969 1.9656918 -392.99747 0 1350300 -392.99747 -392.99747 0.99351674 2.0482696 0.58811956 0.34416103 -392.99747 0 1350400 -392.99747 -392.99747 -0.0091206582 -0.15724392 0.28073046 -0.15084851 -392.99747 0 1350500 -392.99747 -392.99747 -0.014792898 -0.010949571 -0.028772018 -0.0046571039 -392.99747 0 1350600 -392.99747 -392.99747 -0.00042279448 -0.0010647086 -0.00093962034 0.00073594553 -392.99747 0 1350670 -392.99747 -392.99747 -4.6224233e-06 -3.2871063e-05 2.5082372e-06 1.6495556e-05 -392.99747 0 Loop time of 0.504912 on 1 procs for 698 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.996068805 -392.997474344 -392.997474344 Force two-norm initial, final = 0.447285 4.57934e-08 Force max component initial, final = 0.375655 3.95356e-08 Final line search alpha, max atom move = 1 3.95356e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4082 | 0.4082 | 0.4082 | 0.0 | 80.85 Neigh | 0.026933 | 0.026933 | 0.026933 | 0.0 | 5.33 Comm | 0.016809 | 0.016809 | 0.016809 | 0.0 | 3.33 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.13 Other | | 0.05218 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350670 -393.02809 -393.02809 -59.285872 171.29401 -101.87153 -247.2801 -393.02809 0 1350700 -393.02891 -393.02891 -11.444809 -22.599472 -19.297693 7.5627378 -393.02891 0 1350800 -393.02896 -393.02896 0.12862178 -8.9738094 1.8906094 7.4690653 -393.02896 0 1350900 -393.02896 -393.02896 -1.7035342 0.03082517 -1.6096103 -3.5318175 -393.02896 0 1351000 -393.02896 -393.02896 -0.56105157 0.11641965 -0.55203806 -1.2475363 -393.02896 0 1351100 -393.02896 -393.02896 0.14019727 0.10939739 0.13838259 0.17281183 -393.02896 0 1351200 -393.02896 -393.02896 -0.014128751 -0.0099713563 -0.0073259496 -0.025088949 -393.02896 0 1351300 -393.02896 -393.02896 -0.00028585925 0.002100763 -0.0059083158 0.002949975 -393.02896 0 1351340 -393.02896 -393.02896 0.0004256216 -0.00020610454 0.0032744389 -0.0017914696 -393.02896 0 Loop time of 0.513572 on 1 procs for 670 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 = -393.028087122 -393.028963729 -393.028963729 Force two-norm initial, final = 0.391236 4.56425e-06 Force max component initial, final = 0.297495 3.93955e-06 Final line search alpha, max atom move = 1 3.93955e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41025 | 0.41025 | 0.41025 | 0.0 | 79.88 Neigh | 0.032906 | 0.032906 | 0.032906 | 0.0 | 6.41 Comm | 0.017504 | 0.017504 | 0.017504 | 0.0 | 3.41 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.13 Other | | 0.05213 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351340 -393.04698 -393.04698 -22.676631 163.30289 -87.346356 -143.98643 -393.04698 0 1351400 -393.04729 -393.04729 -0.26022587 2.2396519 -0.58183327 -2.4384963 -393.04729 0 1351500 -393.0473 -393.0473 0.31420726 1.4606072 -0.3838133 -0.13417207 -393.0473 0 1351600 -393.0473 -393.0473 0.67076213 -0.17568069 0.47212499 1.7158421 -393.0473 0 1351700 -393.0473 -393.0473 0.088672769 0.26993536 -0.037432387 0.033515332 -393.0473 0 1351800 -393.0473 -393.0473 0.011016379 0.017613159 0.13083582 -0.11539984 -393.0473 0 1351900 -393.0473 -393.0473 0.00062364131 3.0901076e-05 0.0021415142 -0.00030149133 -393.0473 0 1352000 -393.0473 -393.0473 1.4425628e-05 2.1952254e-05 1.9025168e-05 2.299461e-06 -393.0473 0 1352100 -393.0473 -393.0473 -5.4835607e-08 4.317618e-07 -4.4987915e-07 -1.4638948e-07 -393.0473 0 1352142 -393.0473 -393.0473 3.3698299e-09 7.5654304e-09 -8.5699587e-09 1.1114018e-08 -393.0473 0 Loop time of 0.921055 on 1 procs for 802 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.04698377 -393.047296718 -393.047296718 Force two-norm initial, final = 0.286245 1.9279e-11 Force max component initial, final = 0.196444 1.33711e-11 Final line search alpha, max atom move = 1 1.33711e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76675 | 0.76675 | 0.76675 | 0.0 | 83.25 Neigh | 0.014224 | 0.014224 | 0.014224 | 0.0 | 1.54 Comm | 0.039084 | 0.039084 | 0.039084 | 0.0 | 4.24 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.09 Other | | 0.1 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352142 -393.04853 -393.04853 11.963665 122.13313 -73.133537 -13.108596 -393.04853 0 1352200 -393.04857 -393.04857 0.25333316 0.28008071 0.27166079 0.20825798 -393.04857 0 1352300 -393.04857 -393.04857 0.78455073 1.2078258 0.60699962 0.53882675 -393.04857 0 1352400 -393.04857 -393.04857 0.67770828 0.631906 1.2454997 0.15571909 -393.04857 0 1352500 -393.04857 -393.04857 -0.062073344 -0.074662846 -0.086349778 -0.025207408 -393.04857 0 1352600 -393.04857 -393.04857 0.00035486104 -0.032115428 0.017399005 0.015781006 -393.04857 0 1352655 -393.04857 -393.04857 -0.0015435095 -0.0066858876 0.0055774821 -0.003522123 -393.04857 0 Loop time of 0.67523 on 1 procs for 513 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 = -393.048528039 -393.048569302 -393.048569302 Force two-norm initial, final = 0.172613 1.44798e-05 Force max component initial, final = 0.146913 8.04113e-06 Final line search alpha, max atom move = 1 8.04113e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5996 | 0.5996 | 0.5996 | 0.0 | 88.80 Neigh | 0.0026181 | 0.0026181 | 0.0026181 | 0.0 | 0.39 Comm | 0.026395 | 0.026395 | 0.026395 | 0.0 | 3.91 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.07 Other | | 0.04607 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352655 -393.03025 -393.03025 58.680687 85.206266 -52.876847 143.71264 -393.03025 0 1352700 -393.03059 -393.03059 -1.5854512 -2.426433 -1.1902574 -1.1396633 -393.03059 0 1352800 -393.0306 -393.0306 -1.2958589 -0.60475848 -0.49984347 -2.7829748 -393.0306 0 1352900 -393.0306 -393.0306 -0.94842742 -0.7911486 -1.9912349 -0.06289874 -393.0306 0 1353000 -393.0306 -393.0306 -1.3912915 -1.6226465 -2.0829493 -0.46827877 -393.0306 0 1353100 -393.03061 -393.03061 -0.035746796 0.046350382 -0.066081803 -0.087508966 -393.03061 0 1353200 -393.03061 -393.03061 -0.013578839 -0.029103892 0.011096675 -0.022729299 -393.03061 0 1353300 -393.03061 -393.03061 -0.0040369997 -0.0013174441 -0.0039152869 -0.0068782682 -393.03061 0 1353400 -393.03061 -393.03061 -3.4890588e-05 7.3271661e-05 -0.00095523678 0.00077729336 -393.03061 0 1353463 -393.03061 -393.03061 2.0798194e-08 -7.827372e-08 1.166777e-07 2.3990604e-08 -393.03061 0 Loop time of 0.740563 on 1 procs for 808 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 = -393.030246847 -393.030605382 -393.030605382 Force two-norm initial, final = 0.219219 2.09057e-09 Force max component initial, final = 0.172873 4.88028e-10 Final line search alpha, max atom move = 1 4.88028e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63115 | 0.63115 | 0.63115 | 0.0 | 85.23 Neigh | 0.023772 | 0.023772 | 0.023772 | 0.0 | 3.21 Comm | 0.028623 | 0.028623 | 0.028623 | 0.0 | 3.86 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.09 Other | | 0.05619 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13218 Ave neighs/atom = 113.948 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353463 -392.99241 -392.99241 97.55437 26.247071 -38.064314 304.48035 -392.99241 0 1353500 -392.99361 -392.99361 -30.325014 -11.898165 -53.74974 -25.327138 -392.99361 0 1353600 -392.99371 -392.99371 -0.32050473 -0.24311338 -0.51167932 -0.2067215 -392.99371 0 1353700 -392.99371 -392.99371 1.003763 1.1141748 1.721321 0.17579331 -392.99371 0 1353800 -392.99371 -392.99371 0.90343567 1.8789723 0.38648364 0.44485103 -392.99371 0 1353900 -392.99371 -392.99371 0.013254296 -0.057383154 0.035620672 0.06152537 -392.99371 0 1354000 -392.99371 -392.99371 -0.0022046961 0.015354098 0.0017584472 -0.023726634 -392.99371 0 1354100 -392.99371 -392.99371 -0.011208875 -0.0089833166 -0.0086997225 -0.015943587 -392.99371 0 1354200 -392.99371 -392.99371 7.4278737e-07 7.2534308e-06 -4.9679604e-06 -5.710828e-08 -392.99371 0 1354300 -392.99371 -392.99371 -6.905169e-09 3.731721e-08 -5.7126724e-08 -9.0599321e-10 -392.99371 0 1354385 -392.99371 -392.99371 2.9491273e-09 1.9051537e-09 1.973607e-09 4.9686212e-09 -392.99371 0 Loop time of 0.943876 on 1 procs for 922 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 = -392.992411357 -392.993711798 -392.993711798 Force two-norm initial, final = 0.38762 8.37844e-12 Force max component initial, final = 0.366293 5.97655e-12 Final line search alpha, max atom move = 1 5.97655e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81126 | 0.81126 | 0.81126 | 0.0 | 85.95 Neigh | 0.026115 | 0.026115 | 0.026115 | 0.0 | 2.77 Comm | 0.032742 | 0.032742 | 0.032742 | 0.0 | 3.47 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.08 Other | | 0.07282 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354385 -392.93801 -392.93801 134.28164 -28.92882 -21.459984 453.23373 -392.93801 0 1354400 -392.94025 -392.94025 -52.744302 -75.621643 77.608877 -160.22014 -392.94025 0 1354500 -392.94063 -392.94063 -3.283533 2.3332556 -4.9794177 -7.2044369 -392.94063 0 1354600 -392.94063 -392.94063 -0.49649369 -1.3551364 0.55237564 -0.68672034 -392.94063 0 1354700 -392.94063 -392.94063 -0.38799753 -1.190983 0.29152249 -0.26453203 -392.94063 0 1354800 -392.94063 -392.94063 0.043872278 -0.060234517 0.094483234 0.097368118 -392.94063 0 1354900 -392.94063 -392.94063 0.0035060464 -0.003870947 0.0048599056 0.0095291806 -392.94063 0 1355000 -392.94063 -392.94063 0.0045554946 0.005890272 0.0054299723 0.0023462397 -392.94063 0 1355100 -392.94063 -392.94063 0.00020516942 0.0053011533 -0.002601464 -0.0020841811 -392.94063 0 1355200 -392.94063 -392.94063 -8.3196756e-07 4.451786e-07 -2.0461001e-06 -8.9498115e-07 -392.94063 0 1355202 -392.94063 -392.94063 -1.1149071e-06 -6.3177707e-07 -8.4383112e-07 -1.8691132e-06 -392.94063 0 Loop time of 1.06438 on 1 procs for 817 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 = -392.938013648 -392.940633902 -392.940633902 Force two-norm initial, final = 0.570207 9.06084e-09 Force max component initial, final = 0.545325 2.24845e-09 Final line search alpha, max atom move = 1 2.24845e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8717 | 0.8717 | 0.8717 | 0.0 | 81.90 Neigh | 0.036693 | 0.036693 | 0.036693 | 0.0 | 3.45 Comm | 0.029776 | 0.029776 | 0.029776 | 0.0 | 2.80 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.07 Other | | 0.1253 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355202 -392.87311 -392.87311 180.47434 -40.650726 7.9972837 574.07645 -392.87311 0 1355300 -392.87705 -392.87705 -13.790694 7.352632 -37.419046 -11.305668 -392.87705 0 1355400 -392.87707 -392.87707 -0.39369699 -1.8944308 0.44117631 0.27216357 -392.87707 0 1355500 -392.87707 -392.87707 1.3669658 0.89895586 1.8380113 1.3639304 -392.87707 0 1355600 -392.87707 -392.87707 -0.060100293 -0.10173232 -0.048708212 -0.029860348 -392.87707 0 1355700 -392.87707 -392.87707 -0.0036222487 0.031746063 0.020520399 -0.063133209 -392.87707 0 1355800 -392.87707 -392.87707 -0.012256034 -0.0065704878 -0.025379 -0.0048186126 -392.87707 0 1355900 -392.87707 -392.87707 0.00047238674 0.00041389479 -0.00073110897 0.0017343744 -392.87707 0 1356000 -392.87707 -392.87707 -6.4367161e-08 -7.3118382e-08 -5.1565773e-08 -6.8417328e-08 -392.87707 0 1356053 -392.87707 -392.87707 -2.5586149e-10 8.0942493e-10 2.4735768e-09 -4.0505862e-09 -392.87707 0 Loop time of 0.768541 on 1 procs for 851 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 = -392.873105155 -392.877069208 -392.877069208 Force two-norm initial, final = 0.720272 1.19851e-11 Force max component initial, final = 0.690865 4.87365e-12 Final line search alpha, max atom move = 1 4.87365e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60901 | 0.60901 | 0.60901 | 0.0 | 79.24 Neigh | 0.060253 | 0.060253 | 0.060253 | 0.0 | 7.84 Comm | 0.031854 | 0.031854 | 0.031854 | 0.0 | 4.14 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.11 Other | | 0.06642 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356053 -392.80496 -392.80496 212.03899 -37.752706 31.30054 642.56915 -392.80496 0 1356100 -392.80954 -392.80954 -20.812984 -41.901421 11.537074 -32.074603 -392.80954 0 1356200 -392.80974 -392.80974 8.9150628 9.1053315 12.754102 4.885755 -392.80974 0 1356300 -392.80974 -392.80974 -1.1581859 -1.3655379 -1.033429 -1.0755907 -392.80974 0 1356400 -392.80974 -392.80974 -0.0053072618 -0.010452199 0.011103687 -0.016573273 -392.80974 0 1356500 -392.80974 -392.80974 -3.1502189e-05 0.00054998116 2.9242744e-05 -0.00067373047 -392.80974 0 1356600 -392.80974 -392.80974 -3.0675548e-06 -7.3773919e-07 -5.3661116e-06 -3.0988137e-06 -392.80974 0 1356700 -392.80974 -392.80974 -2.467986e-09 1.1224021e-08 -7.2050154e-09 -1.1422963e-08 -392.80974 0 1356714 -392.80974 -392.80974 -5.872277e-09 -6.2327317e-09 -4.6284831e-09 -6.7556162e-09 -392.80974 0 Loop time of 0.516218 on 1 procs for 661 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 = -392.804962249 -392.809743354 -392.809743354 Force two-norm initial, final = 0.805345 1.29505e-11 Force max component initial, final = 0.773512 8.13085e-12 Final line search alpha, max atom move = 1 8.13085e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41134 | 0.41134 | 0.41134 | 0.0 | 79.68 Neigh | 0.025571 | 0.025571 | 0.025571 | 0.0 | 4.95 Comm | 0.016945 | 0.016945 | 0.016945 | 0.0 | 3.28 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.13 Other | | 0.06158 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356714 -392.73931 -392.73931 221.25347 -37.009144 45.062745 655.7068 -392.73931 0 1356800 -392.74416 -392.74416 -46.876295 -76.147447 -37.098726 -27.382713 -392.74416 0 1356900 -392.74417 -392.74417 0.042750313 0.090150156 -0.072645837 0.11074662 -392.74417 0 1357000 -392.74417 -392.74417 0.03471124 0.1079725 -0.0096352136 0.0057964387 -392.74417 0 1357100 -392.74417 -392.74417 -1.6258825e-05 -5.7652691e-06 -2.4645654e-05 -1.8365551e-05 -392.74417 0 1357194 -392.74417 -392.74417 9.6518584e-07 6.979965e-07 1.1792141e-06 1.0183469e-06 -392.74417 0 Loop time of 0.426166 on 1 procs for 480 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.739314723 -392.744172954 -392.744172954 Force two-norm initial, final = 0.821858 2.06932e-09 Force max component initial, final = 0.789599 1.42047e-09 Final line search alpha, max atom move = 1 1.42047e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3435 | 0.3435 | 0.3435 | 0.0 | 80.60 Neigh | 0.021253 | 0.021253 | 0.021253 | 0.0 | 4.99 Comm | 0.011807 | 0.011807 | 0.011807 | 0.0 | 2.77 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.10 Other | | 0.04908 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 63 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357194 -392.67954 -392.67954 208.18575 -45.164646 47.831869 621.89002 -392.67954 0 1357200 -392.68246 -392.68246 10.421785 40.307337 -72.910296 63.868313 -392.68246 0 1357300 -392.68383 -392.68383 -2.2086213 -0.66851022 -4.3640242 -1.5933296 -392.68383 0 1357400 -392.68383 -392.68383 3.1862919 3.3015989 2.431555 3.8257217 -392.68383 0 1357500 -392.68383 -392.68383 -0.036136275 -0.68115258 0.5924652 -0.019721443 -392.68383 0 1357600 -392.68383 -392.68383 -0.22937071 -0.34907286 -0.093584911 -0.24545435 -392.68383 0 1357700 -392.68383 -392.68383 0.00010204152 0.0011297275 -0.0012150908 0.00039148791 -392.68383 0 1357800 -392.68383 -392.68383 3.4792042e-07 8.3495747e-07 6.8023619e-07 -4.7143239e-07 -392.68383 0 1357900 -392.68383 -392.68383 4.5834043e-10 1.0127376e-09 1.6754756e-09 -1.3131919e-09 -392.68383 0 1357918 -392.68383 -392.68383 -4.0917956e-09 -1.6920265e-09 8.3539099e-10 -1.1418751e-08 -392.68383 0 Loop time of 0.686848 on 1 procs for 724 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 = -392.679535077 -392.683833617 -392.683833617 Force two-norm initial, final = 0.780192 1.60857e-11 Force max component initial, final = 0.749154 1.37538e-11 Final line search alpha, max atom move = 1 1.37538e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5668 | 0.5668 | 0.5668 | 0.0 | 82.52 Neigh | 0.034274 | 0.034274 | 0.034274 | 0.0 | 4.99 Comm | 0.021078 | 0.021078 | 0.021078 | 0.0 | 3.07 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.10 Other | | 0.0638 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357918 -392.62663 -392.62663 161.962 -88.67378 37.542928 537.01684 -392.62663 0 1358000 -392.62976 -392.62976 5.3490681 49.808034 -4.7309415 -29.029888 -392.62976 0 1358100 -392.62981 -392.62981 -0.17298456 -0.17270978 -0.64955738 0.3033135 -392.62981 0 1358200 -392.62981 -392.62981 0.5190954 0.18481456 0.6244705 0.74800113 -392.62981 0 1358300 -392.62981 -392.62981 -0.0056302735 -0.0051545917 -0.0066147007 -0.0051215281 -392.62981 0 1358342 -392.62981 -392.62981 -0.0014069985 -0.0011476866 -0.00065862424 -0.0024146847 -392.62981 0 Loop time of 0.328132 on 1 procs for 424 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 = -392.626628556 -392.62980694 -392.62980694 Force two-norm initial, final = 0.680475 4.21871e-06 Force max component initial, final = 0.647141 2.9095e-06 Final line search alpha, max atom move = 1 2.9095e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25444 | 0.25444 | 0.25444 | 0.0 | 77.54 Neigh | 0.028806 | 0.028806 | 0.028806 | 0.0 | 8.78 Comm | 0.011707 | 0.011707 | 0.011707 | 0.0 | 3.57 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.15 Other | | 0.03262 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358342 -392.57968 -392.57968 119.78786 -100.49514 22.98832 436.87041 -392.57968 0 1358400 -392.58177 -392.58177 -5.5124215 -13.341533 -19.724454 16.528722 -392.58177 0 1358500 -392.58182 -392.58182 3.5664343 -0.26068665 7.6882579 3.2717316 -392.58182 0 1358600 -392.58182 -392.58182 0.591444 0.42937665 1.6054566 -0.2605013 -392.58182 0 1358700 -392.58182 -392.58182 0.20971613 -0.87547723 2.680593 -1.1759674 -392.58182 0 1358800 -392.58182 -392.58182 0.012136602 0.020532788 0.01083354 0.0050434772 -392.58182 0 1358900 -392.58182 -392.58182 0.0080923824 -0.001613504 0.0069045871 0.018986064 -392.58182 0 1359000 -392.58182 -392.58182 0.00090197204 0.00089560506 0.0015526262 0.00025768492 -392.58182 0 1359100 -392.58182 -392.58182 0.00038423256 0.00039594717 0.00037976835 0.00037698216 -392.58182 0 1359186 -392.58182 -392.58182 -1.1953569e-08 -9.5322266e-09 -1.3132615e-08 -1.3195865e-08 -392.58182 0 Loop time of 0.624994 on 1 procs for 844 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 = -392.579677643 -392.581824561 -392.581824561 Force two-norm initial, final = 0.560515 3.08138e-11 Force max component initial, final = 0.526604 1.59046e-11 Final line search alpha, max atom move = 1 1.59046e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51437 | 0.51437 | 0.51437 | 0.0 | 82.30 Neigh | 0.022843 | 0.022843 | 0.022843 | 0.0 | 3.65 Comm | 0.020864 | 0.020864 | 0.020864 | 0.0 | 3.34 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.13 Other | | 0.06592 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359186 -392.53973 -392.53973 99.615256 -59.260062 2.2923207 355.81351 -392.53973 0 1359200 -392.54097 -392.54097 -18.166174 -9.2772137 -11.598214 -33.623093 -392.54097 0 1359300 -392.54119 -392.54119 -12.348764 -15.255337 -6.6464653 -15.144488 -392.54119 0 1359400 -392.54119 -392.54119 -0.84973919 -1.048918 -0.82339709 -0.67690247 -392.54119 0 1359500 -392.54119 -392.54119 -0.36802469 -0.37220354 -0.30017817 -0.43169236 -392.54119 0 1359600 -392.54119 -392.54119 -0.087003448 -0.035476226 -0.081002906 -0.14453121 -392.54119 0 1359700 -392.54119 -392.54119 0.039587543 0.11486468 0.030447473 -0.026549524 -392.54119 0 1359800 -392.54119 -392.54119 -0.00059401325 -0.0031368918 0.01335121 -0.011996358 -392.54119 0 1359900 -392.54119 -392.54119 -0.0011260648 0.00055491039 -0.008250396 0.0043172912 -392.54119 0 1360000 -392.54119 -392.54119 -7.8487903e-06 2.5739249e-05 -0.00015556118 0.00010627556 -392.54119 0 1360100 -392.54119 -392.54119 -7.7355988e-08 6.616353e-07 1.0138739e-07 -9.9509065e-07 -392.54119 0 1360109 -392.54119 -392.54119 1.3569366e-06 2.0409001e-06 1.8548035e-06 1.7510626e-07 -392.54119 0 Loop time of 1.23981 on 1 procs for 923 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 = -392.539732668 -392.541188171 -392.541188171 Force two-norm initial, final = 0.451402 3.42327e-09 Force max component initial, final = 0.428987 2.46125e-09 Final line search alpha, max atom move = 1 2.46125e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0313 | 1.0313 | 1.0313 | 0.0 | 83.18 Neigh | 0.034044 | 0.034044 | 0.034044 | 0.0 | 2.75 Comm | 0.044845 | 0.044845 | 0.044845 | 0.0 | 3.62 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.07 Other | | 0.1285 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360109 -392.50858 -392.50858 83.80865 -20.167197 -8.6325924 280.22574 -392.50858 0 1360200 -392.50948 -392.50948 -2.0399021 3.7496048 -4.6316764 -5.2376348 -392.50948 0 1360300 -392.50949 -392.50949 0.56125893 -0.86628189 0.3279766 2.2220821 -392.50949 0 1360400 -392.50949 -392.50949 0.18933363 0.5256225 -0.4477034 0.49008181 -392.50949 0 1360500 -392.50949 -392.50949 0.50988612 0.80746769 0.41170216 0.31048852 -392.50949 0 1360600 -392.50949 -392.50949 -0.0035038319 0.019507492 -0.017235149 -0.012783839 -392.50949 0 1360700 -392.50949 -392.50949 1.9958499e-05 1.9890113e-05 1.612017e-05 2.3865216e-05 -392.50949 0 1360800 -392.50949 -392.50949 2.6563726e-07 -4.2540961e-07 -2.4295223e-06 3.6518437e-06 -392.50949 0 1360900 -392.50949 -392.50949 3.6166437e-10 -3.3048124e-09 2.0051256e-09 2.3846799e-09 -392.50949 0 1360911 -392.50949 -392.50949 3.0146255e-08 2.7446683e-09 4.3436061e-08 4.4258034e-08 -392.50949 0 Loop time of 1.16786 on 1 procs for 802 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 = -392.508580535 -392.50949286 -392.50949286 Force two-norm initial, final = 0.351987 7.53194e-11 Force max component initial, final = 0.337915 5.3367e-11 Final line search alpha, max atom move = 1 5.3367e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92184 | 0.92184 | 0.92184 | 0.0 | 78.93 Neigh | 0.097834 | 0.097834 | 0.097834 | 0.0 | 8.38 Comm | 0.054302 | 0.054302 | 0.054302 | 0.0 | 4.65 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.06 Other | | 0.09298 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13144 ave 13144 max 13144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13144 Ave neighs/atom = 113.31 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360911 -392.48713 -392.48713 62.990849 -1.3447091 -10.752256 201.06951 -392.48713 0 1361000 -392.4876 -392.4876 -2.6620097 -7.6596773 4.3541001 -4.6804518 -392.4876 0 1361100 -392.4876 -392.4876 -0.81034122 -0.69706198 -0.5391227 -1.194839 -392.4876 0 1361200 -392.4876 -392.4876 -0.19742019 0.30522854 -0.66201442 -0.23547469 -392.4876 0 1361300 -392.4876 -392.4876 0.051679674 0.052395728 0.061887272 0.040756022 -392.4876 0 1361400 -392.4876 -392.4876 0.0012358377 0.00192545 0.00098594814 0.00079611483 -392.4876 0 1361500 -392.4876 -392.4876 1.0477896e-05 2.5873676e-05 -2.487347e-05 3.0433482e-05 -392.4876 0 1361600 -392.4876 -392.4876 6.4358873e-07 3.9871018e-07 -8.2748106e-07 2.3595371e-06 -392.4876 0 1361700 -392.4876 -392.4876 1.0928421e-08 3.1708526e-08 1.423013e-08 -1.3153393e-08 -392.4876 0 1361710 -392.4876 -392.4876 5.5336988e-09 -7.7256004e-09 1.981374e-08 4.5129565e-09 -392.4876 0 Loop time of 0.882677 on 1 procs for 799 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 = -392.487133193 -392.487602181 -392.487602181 Force two-norm initial, final = 0.251913 2.92127e-11 Force max component initial, final = 0.242501 2.38999e-11 Final line search alpha, max atom move = 1 2.38999e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7165 | 0.7165 | 0.7165 | 0.0 | 81.17 Neigh | 0.029923 | 0.029923 | 0.029923 | 0.0 | 3.39 Comm | 0.017749 | 0.017749 | 0.017749 | 0.0 | 2.01 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.08 Other | | 0.1176 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13139 Ave neighs/atom = 113.267 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361710 -392.47535 -392.47535 35.367633 -3.0084646 -8.1820194 117.29338 -392.47535 0 1361800 -392.47551 -392.47551 -1.8398417 -2.9169727 -1.1154562 -1.4870963 -392.47551 0 1361900 -392.47551 -392.47551 0.20006418 0.14779457 0.47774754 -0.025349569 -392.47551 0 1362000 -392.47551 -392.47551 0.048516199 0.077234989 0.055054469 0.01325914 -392.47551 0 1362100 -392.47551 -392.47551 0.046028688 0.039539558 0.05624193 0.042304576 -392.47551 0 1362200 -392.47551 -392.47551 1.1901616e-05 2.9930188e-05 -2.387308e-05 2.9647739e-05 -392.47551 0 1362231 -392.47551 -392.47551 -1.3169449e-05 -1.6287691e-05 -9.1109771e-06 -1.4109678e-05 -392.47551 0 Loop time of 0.40553 on 1 procs for 521 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.475353403 -392.475509474 -392.475509474 Force two-norm initial, final = 0.146783 3.47013e-08 Force max component initial, final = 0.141479 1.96475e-08 Final line search alpha, max atom move = 1 1.96475e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35244 | 0.35244 | 0.35244 | 0.0 | 86.91 Neigh | 0.0074937 | 0.0074937 | 0.0074937 | 0.0 | 1.85 Comm | 0.01073 | 0.01073 | 0.01073 | 0.0 | 2.65 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.11 Other | | 0.0343 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13120 ave 13120 max 13120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13120 Ave neighs/atom = 113.103 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362231 -392.47273 -392.47273 9.6320375 -2.0276386 -3.8723914 34.796143 -392.47273 0 1362300 -392.47274 -392.47274 0.73064068 0.67792322 0.58557472 0.92842409 -392.47274 0 1362400 -392.47274 -392.47274 0.0064575681 0.11444169 -0.12797476 0.032905777 -392.47274 0 1362500 -392.47274 -392.47274 -0.041160796 -0.16602703 0.086004205 -0.043459564 -392.47274 0 1362594 -392.47274 -392.47274 -0.00064434236 0.02191721 -0.0042313337 -0.019618903 -392.47274 0 Loop time of 0.242725 on 1 procs for 363 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 = -392.472728077 -392.472742552 -392.472742552 Force two-norm initial, final = 0.0436729 3.75111e-05 Force max component initial, final = 0.0419738 2.64388e-05 Final line search alpha, max atom move = 1 2.64388e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20835 | 0.20835 | 0.20835 | 0.0 | 85.84 Neigh | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.48 Comm | 0.007405 | 0.007405 | 0.007405 | 0.0 | 3.05 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.14 Other | | 0.02544 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13113 ave 13113 max 13113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13113 Ave neighs/atom = 113.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362594 -392.47915 -392.47915 -11.679026 9.4483494 0.65322296 -45.13865 -392.47915 0 1362600 -392.47918 -392.47918 -1.2247976 -0.34736306 -4.8411959 1.5141662 -392.47918 0 1362700 -392.47919 -392.47919 1.4254419 1.4969991 0.059940238 2.7193865 -392.47919 0 1362800 -392.47919 -392.47919 0.06990621 0.11329473 -0.036781105 0.133205 -392.47919 0 1362900 -392.47919 -392.47919 0.05963047 0.050568526 0.0028418864 0.125481 -392.47919 0 1363000 -392.47919 -392.47919 -0.047723525 -0.054032537 -0.040474015 -0.048664022 -392.47919 0 1363059 -392.47919 -392.47919 0.0025659428 0.0072925605 0.0021475647 -0.0017422968 -392.47919 0 Loop time of 0.317488 on 1 procs for 465 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.479148349 -392.479190376 -392.479190376 Force two-norm initial, final = 0.0593988 9.42173e-06 Force max component initial, final = 0.0544507 8.79669e-06 Final line search alpha, max atom move = 1 8.79669e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27004 | 0.27004 | 0.27004 | 0.0 | 85.06 Neigh | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.56 Comm | 0.010237 | 0.010237 | 0.010237 | 0.0 | 3.22 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.15 Other | | 0.03487 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13121 ave 13121 max 13121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13121 Ave neighs/atom = 113.112 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363059 -392.49507 -392.49507 -41.018081 3.6587636 4.2323153 -130.94532 -392.49507 0 1363100 -392.49531 -392.49531 1.0015464 1.0676924 -1.0897612 3.0267079 -392.49531 0 1363200 -392.49532 -392.49532 0.24105777 0.061372494 0.3580462 0.30375461 -392.49532 0 1363300 -392.49532 -392.49532 0.10508659 0.073914393 0.16638481 0.074960573 -392.49532 0 1363400 -392.49532 -392.49532 0.0056598001 0.010778894 -0.025530555 0.031731062 -392.49532 0 1363500 -392.49532 -392.49532 0.024437092 0.027238244 0.024055508 0.022017524 -392.49532 0 1363600 -392.49532 -392.49532 2.2891011e-05 -4.7845118e-06 2.5786046e-05 4.7671498e-05 -392.49532 0 1363700 -392.49532 -392.49532 1.6893803e-08 -3.9051464e-06 2.4739761e-06 1.4818518e-06 -392.49532 0 1363800 -392.49532 -392.49532 7.3087292e-09 2.9364678e-08 -9.2349752e-08 8.4911261e-08 -392.49532 0 1363870 -392.49532 -392.49532 -4.550169e-09 -5.9467295e-09 -1.156133e-08 3.8575523e-09 -392.49532 0 Loop time of 0.785821 on 1 procs for 811 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 = -392.495071102 -392.495322129 -392.495322129 Force two-norm initial, final = 0.165403 2.00896e-11 Force max component initial, final = 0.157955 1.39447e-11 Final line search alpha, max atom move = 1 1.39447e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6786 | 0.6786 | 0.6786 | 0.0 | 86.36 Neigh | 0.0081909 | 0.0081909 | 0.0081909 | 0.0 | 1.04 Comm | 0.017413 | 0.017413 | 0.017413 | 0.0 | 2.22 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.10 Other | | 0.08071 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13129 Ave neighs/atom = 113.181 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363870 -392.52095 -392.52095 -66.370914 9.8568874 5.0786297 -214.04826 -392.52095 0 1363900 -392.52154 -392.52154 13.627721 14.500916 -1.05547 27.437719 -392.52154 0 1364000 -392.52158 -392.52158 0.27582897 1.7368438 -1.2257572 0.31640025 -392.52158 0 1364100 -392.52158 -392.52158 -0.73163492 0.31068883 -1.5895203 -0.91607324 -392.52158 0 1364200 -392.52158 -392.52158 -0.35529948 -0.33149601 -0.14824654 -0.5861559 -392.52158 0 1364300 -392.52158 -392.52158 -0.0041889534 -0.0082535847 0.0014023556 -0.0057156311 -392.52158 0 1364400 -392.52158 -392.52158 -0.021278309 -0.012031661 -0.033041883 -0.018761383 -392.52158 0 1364438 -392.52158 -392.52158 -0.0037694131 -0.013411429 -0.011161071 0.01326426 -392.52158 0 Loop time of 0.745268 on 1 procs for 568 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 = -392.520954127 -392.52158396 -392.52158396 Force two-norm initial, final = 0.269352 3.06662e-05 Force max component initial, final = 0.258177 1.6174e-05 Final line search alpha, max atom move = 1 1.6174e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62128 | 0.62128 | 0.62128 | 0.0 | 83.36 Neigh | 0.0125 | 0.0125 | 0.0125 | 0.0 | 1.68 Comm | 0.028136 | 0.028136 | 0.028136 | 0.0 | 3.78 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.08 Other | | 0.08268 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364438 -392.55658 -392.55658 -84.429036 36.959316 0.2364113 -290.48284 -392.55658 0 1364500 -392.55768 -392.55768 7.4546912 4.0828475 14.082375 4.1988507 -392.55768 0 1364600 -392.5577 -392.5577 -2.5901062 -2.9872427 -2.2413664 -2.5417095 -392.5577 0 1364700 -392.55771 -392.55771 -2.2763484 -3.3825514 -3.029696 -0.41679776 -392.55771 0 1364800 -392.55771 -392.55771 -3.5480458 -3.7012761 3.5958819 -10.538743 -392.55771 0 1364900 -392.55772 -392.55772 -0.43510976 -0.62176251 0.015221081 -0.69878785 -392.55772 0 1365000 -392.55772 -392.55772 0.028639929 0.028020982 0.035297549 0.022601257 -392.55772 0 1365100 -392.55772 -392.55772 0.00026395943 0.0035769501 -0.00083566131 -0.0019494105 -392.55772 0 1365200 -392.55772 -392.55772 1.5986962e-07 1.8550419e-06 5.9072207e-07 -1.9661551e-06 -392.55772 0 1365237 -392.55772 -392.55772 -1.2248714e-08 -1.5091583e-07 -6.2146994e-08 1.7631668e-07 -392.55772 0 Loop time of 1.09434 on 1 procs for 799 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 = -392.556583428 -392.557716765 -392.557716765 Force two-norm initial, final = 0.367063 3.02005e-10 Force max component initial, final = 0.350322 2.1265e-10 Final line search alpha, max atom move = 1 2.1265e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89571 | 0.89571 | 0.89571 | 0.0 | 81.85 Neigh | 0.01993 | 0.01993 | 0.01993 | 0.0 | 1.82 Comm | 0.018632 | 0.018632 | 0.018632 | 0.0 | 1.70 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.07 Other | | 0.1591 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365237 -392.60085 -392.60085 -98.289861 79.218402 -14.247794 -359.84019 -392.60085 0 1365300 -392.60252 -392.60252 -11.950661 -14.929253 0.6619182 -21.584648 -392.60252 0 1365400 -392.60258 -392.60258 -1.0010678 -0.87311881 -0.28325179 -1.8468329 -392.60258 0 1365500 -392.60258 -392.60258 -0.19328821 -0.64197434 -0.21426961 0.27637933 -392.60258 0 1365600 -392.60258 -392.60258 -0.17980158 -0.23627957 -0.15109627 -0.15202889 -392.60258 0 1365700 -392.60258 -392.60258 0.0059935734 0.002816692 0.018337948 -0.00317392 -392.60258 0 1365800 -392.60258 -392.60258 0.00024548617 0.00045460481 0.00074466085 -0.00046280715 -392.60258 0 1365900 -392.60258 -392.60258 0.00023956326 -0.00056512589 -0.00021342046 0.0014972361 -392.60258 0 1366000 -392.60258 -392.60258 1.1872208e-06 2.5852819e-05 -9.3475843e-05 7.1184686e-05 -392.60258 0 1366034 -392.60258 -392.60258 7.4463164e-10 1.473245e-08 -8.0918068e-09 -4.4067483e-09 -392.60258 0 Loop time of 0.596633 on 1 procs for 797 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.600845319 -392.602580098 -392.602580098 Force two-norm initial, final = 0.461075 2.08086e-10 Force max component initial, final = 0.43389 5.1778e-11 Final line search alpha, max atom move = 1 5.1778e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47102 | 0.47102 | 0.47102 | 0.0 | 78.95 Neigh | 0.049486 | 0.049486 | 0.049486 | 0.0 | 8.29 Comm | 0.017954 | 0.017954 | 0.017954 | 0.0 | 3.01 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.11 Other | | 0.05738 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366034 -392.65208 -392.65208 -117.07885 107.15097 -32.88352 -425.504 -392.65208 0 1366100 -392.65449 -392.65449 -0.28447219 -29.106286 47.184367 -18.931497 -392.65449 0 1366200 -392.65453 -392.65453 0.84962311 1.1865635 0.82928001 0.53302577 -392.65453 0 1366300 -392.65453 -392.65453 -0.045238053 -0.26309819 0.36828192 -0.24089789 -392.65453 0 1366400 -392.65453 -392.65453 0.085440503 -0.063912002 0.13815044 0.18208307 -392.65453 0 1366500 -392.65453 -392.65453 -0.0049212676 0.004388885 -0.033816219 0.014663531 -392.65453 0 1366600 -392.65453 -392.65453 -0.0051546454 -0.0021976067 -0.0029478278 -0.010318502 -392.65453 0 1366700 -392.65453 -392.65453 -0.0025615611 -0.002862047 -0.00042258598 -0.0044000503 -392.65453 0 1366800 -392.65453 -392.65453 -9.9335794e-05 -0.00024899306 -6.5328623e-06 -4.248146e-05 -392.65453 0 1366900 -392.65453 -392.65453 -2.6489604e-07 -1.741754e-07 -3.6870251e-07 -2.5181019e-07 -392.65453 0 1366993 -392.65453 -392.65453 9.0424904e-09 1.175165e-08 1.2805266e-08 2.5705544e-09 -392.65453 0 Loop time of 0.636431 on 1 procs for 959 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 = -392.652081835 -392.654534971 -392.654534971 Force two-norm initial, final = 0.549412 2.36979e-11 Force max component initial, final = 0.51296 1.54343e-11 Final line search alpha, max atom move = 1 1.54343e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52881 | 0.52881 | 0.52881 | 0.0 | 83.09 Neigh | 0.022956 | 0.022956 | 0.022956 | 0.0 | 3.61 Comm | 0.020556 | 0.020556 | 0.020556 | 0.0 | 3.23 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.13 Other | | 0.06313 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366993 -392.70949 -392.70949 -161.36461 63.935908 -43.562946 -504.46678 -392.70949 0 1367000 -392.71185 -392.71185 -25.942964 -44.373072 -34.620404 1.1645839 -392.71185 0 1367100 -392.71291 -392.71291 -0.18543291 -0.81753419 -0.55712727 0.81836272 -392.71291 0 1367200 -392.71292 -392.71292 0.1029375 -0.46839107 2.0600073 -1.2828037 -392.71292 0 1367300 -392.71292 -392.71292 -0.042037698 -0.059197001 -0.073436358 0.0065202646 -392.71292 0 1367400 -392.71292 -392.71292 -0.095173208 -0.22230267 0.071630288 -0.13484724 -392.71292 0 1367500 -392.71292 -392.71292 -4.5515511e-05 -0.00020081572 0.00014561031 -8.1341128e-05 -392.71292 0 1367600 -392.71292 -392.71292 -1.4406893e-05 -1.3218143e-05 -1.7672553e-05 -1.2329984e-05 -392.71292 0 1367700 -392.71292 -392.71292 -7.5607417e-09 3.8526732e-08 1.4724152e-07 -2.0845047e-07 -392.71292 0 1367749 -392.71292 -392.71292 -4.4861716e-09 7.0277613e-09 -8.687447e-09 -1.1798829e-08 -392.71292 0 Loop time of 1.02218 on 1 procs for 756 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 = -392.709489197 -392.712922491 -392.712922491 Force two-norm initial, final = 0.637511 2.94866e-11 Force max component initial, final = 0.608003 1.42221e-11 Final line search alpha, max atom move = 1 1.42221e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84572 | 0.84572 | 0.84572 | 0.0 | 82.74 Neigh | 0.065015 | 0.065015 | 0.065015 | 0.0 | 6.36 Comm | 0.02566 | 0.02566 | 0.02566 | 0.0 | 2.51 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.07 Other | | 0.08493 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13162 ave 13162 max 13162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13162 Ave neighs/atom = 113.466 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367749 -392.77355 -392.77355 -195.78123 31.593384 -46.088605 -572.84847 -392.77355 0 1367800 -392.77755 -392.77755 -6.1597122 -30.616643 -14.665059 26.802565 -392.77755 0 1367900 -392.77784 -392.77784 -0.64036859 1.9050844 2.809775 -6.6359652 -392.77784 0 1368000 -392.77785 -392.77785 -0.15822294 0.16917573 0.091192215 -0.73503676 -392.77785 0 1368100 -392.77785 -392.77785 0.082893595 0.18095159 0.011864831 0.055864369 -392.77785 0 1368200 -392.77785 -392.77785 0.03567549 0.047384275 0.029474204 0.030167993 -392.77785 0 1368300 -392.77785 -392.77785 9.9089085e-05 0.00018446969 0.00032498867 -0.00021219111 -392.77785 0 1368392 -392.77785 -392.77785 1.4400251e-06 4.8496645e-06 1.2363749e-06 -1.765964e-06 -392.77785 0 Loop time of 0.933084 on 1 procs for 643 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 = -392.773545464 -392.777849898 -392.777849898 Force two-norm initial, final = 0.718053 6.49365e-09 Force max component initial, final = 0.690198 5.84002e-09 Final line search alpha, max atom move = 1 5.84002e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76662 | 0.76662 | 0.76662 | 0.0 | 82.16 Neigh | 0.064188 | 0.064188 | 0.064188 | 0.0 | 6.88 Comm | 0.029302 | 0.029302 | 0.029302 | 0.0 | 3.14 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.07 Other | | 0.07222 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368392 -392.84272 -392.84272 -206.78188 23.284502 -38.183037 -605.44711 -392.84272 0 1368400 -392.84594 -392.84594 34.568498 71.578706 -1.7946787 33.921467 -392.84594 0 1368500 -392.84738 -392.84738 -1.7452952 -2.4047507 0.31552971 -3.1466646 -392.84738 0 1368600 -392.84738 -392.84738 -0.017731375 0.8180242 -0.18395289 -0.68726543 -392.84738 0 1368700 -392.84739 -392.84739 -0.60212483 -1.0070076 -1.3468318 0.54746482 -392.84739 0 1368800 -392.84739 -392.84739 -0.32996179 -0.32447459 -0.21895962 -0.44645115 -392.84739 0 1368900 -392.84739 -392.84739 -0.010360865 -0.07277223 0.063588133 -0.0218985 -392.84739 0 1369000 -392.84739 -392.84739 -0.023642889 -0.042064859 -0.033211063 0.004347253 -392.84739 0 1369100 -392.84739 -392.84739 0.0052023937 -0.0054300553 0.0010058486 0.020031388 -392.84739 0 1369200 -392.84739 -392.84739 0.004117778 0.0027847706 0.0019027977 0.0076657655 -392.84739 0 1369300 -392.84739 -392.84739 3.3757524e-06 -3.9329268e-05 4.0768905e-05 8.6876199e-06 -392.84739 0 1369400 -392.84739 -392.84739 1.5773013e-06 1.536581e-06 2.3214974e-06 8.7382544e-07 -392.84739 0 1369500 -392.84739 -392.84739 -1.7254657e-07 -2.8360511e-08 -3.0725041e-07 -1.8202879e-07 -392.84739 0 1369510 -392.84739 -392.84739 2.9990541e-08 -4.3403057e-09 8.0948851e-08 1.3363077e-08 -392.84739 0 Loop time of 1.00259 on 1 procs for 1118 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 = -392.842715875 -392.847385869 -392.847385869 Force two-norm initial, final = 0.756626 1.05846e-10 Force max component initial, final = 0.729206 9.74617e-11 Final line search alpha, max atom move = 1 9.74617e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81146 | 0.81146 | 0.81146 | 0.0 | 80.94 Neigh | 0.074209 | 0.074209 | 0.074209 | 0.0 | 7.40 Comm | 0.026913 | 0.026913 | 0.026913 | 0.0 | 2.68 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.03 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.17 Other | | 0.08804 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369510 -392.9128 -392.9128 -193.26893 27.373634 -21.248105 -585.93232 -392.9128 0 1369600 -392.91704 -392.91704 19.795902 9.7957997 23.738816 25.853092 -392.91704 0 1369700 -392.91709 -392.91709 -1.1331433 0.4829326 -1.4343389 -2.4480235 -392.91709 0 1369800 -392.91709 -392.91709 1.4066029 1.2181114 2.9813127 0.0203845 -392.91709 0 1369900 -392.91709 -392.91709 -0.22274094 0.58887089 -1.5563316 0.29923792 -392.91709 0 1370000 -392.91709 -392.91709 0.00072045007 0.0012470552 0.0032031601 -0.002288865 -392.91709 0 1370015 -392.91709 -392.91709 -2.0958577e-05 -0.00059298092 0.00011705091 0.00041305428 -392.91709 0 Loop time of 0.540484 on 1 procs for 505 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.912803243 -392.917089709 -392.917089709 Force two-norm initial, final = 0.731474 2.64716e-06 Force max component initial, final = 0.705443 7.13556e-07 Final line search alpha, max atom move = 1 7.13556e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44825 | 0.44825 | 0.44825 | 0.0 | 82.94 Neigh | 0.023329 | 0.023329 | 0.023329 | 0.0 | 4.32 Comm | 0.013407 | 0.013407 | 0.013407 | 0.0 | 2.48 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.10 Other | | 0.05488 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370015 -392.97711 -392.97711 -157.35802 31.993899 3.7042336 -507.77219 -392.97711 0 1370100 -392.98026 -392.98026 -25.688266 -30.748702 -15.750355 -30.565742 -392.98026 0 1370200 -392.98031 -392.98031 -0.36236162 0.13692153 -1.7812676 0.55726121 -392.98031 0 1370300 -392.98031 -392.98031 0.32446185 0.27963513 0.48570114 0.20804927 -392.98031 0 1370400 -392.98031 -392.98031 0.06913375 -0.03645757 -0.040845671 0.28470449 -392.98031 0 1370500 -392.98031 -392.98031 0.0011156307 0.0066986345 0.007969903 -0.011321645 -392.98031 0 1370578 -392.98031 -392.98031 0.00021192254 0.00057868814 0.0013061698 -0.0012490903 -392.98031 0 Loop time of 0.697538 on 1 procs for 563 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.977114329 -392.980309154 -392.980309154 Force two-norm initial, final = 0.634598 2.35148e-06 Force max component initial, final = 0.611146 1.5717e-06 Final line search alpha, max atom move = 1 1.5717e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56903 | 0.56903 | 0.56903 | 0.0 | 81.58 Neigh | 0.05646 | 0.05646 | 0.05646 | 0.0 | 8.09 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 2.11 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.08 Other | | 0.05665 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13186 Ave neighs/atom = 113.672 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370578 -393.02806 -393.02806 -115.14316 9.232385 28.36922 -383.03108 -393.02806 0 1370600 -393.02973 -393.02973 5.8430238 7.0676594 8.2802495 2.1811625 -393.02973 0 1370700 -393.0299 -393.0299 -4.9936749 -3.4965177 -5.4173135 -6.0671935 -393.0299 0 1370800 -393.0299 -393.0299 -0.0023032842 -0.64030391 0.57959256 0.053801497 -393.0299 0 1370900 -393.0299 -393.0299 0.22289563 0.27390945 0.097904448 0.29687301 -393.0299 0 1371000 -393.0299 -393.0299 0.15543378 0.22041048 -0.02944955 0.27534041 -393.0299 0 1371100 -393.0299 -393.0299 0.02253273 0.03029555 0.00359666 0.033705979 -393.0299 0 1371200 -393.0299 -393.0299 -0.0025715416 -0.0026342465 -0.00016423092 -0.0049161473 -393.0299 0 1371300 -393.0299 -393.0299 -1.1571742e-07 1.0405255e-05 -1.0985838e-05 2.3343053e-07 -393.0299 0 1371400 -393.0299 -393.0299 -9.1788406e-09 -3.6376829e-09 -2.9677147e-08 5.7783084e-09 -393.0299 0 1371426 -393.0299 -393.0299 -8.5782032e-10 1.5760274e-09 1.2665579e-09 -5.4160463e-09 -393.0299 0 Loop time of 0.613209 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.028059 -393.029904617 -393.029904617 Force two-norm initial, final = 0.480125 1.43373e-11 Force max component initial, final = 0.4609 6.5182e-12 Final line search alpha, max atom move = 1 6.5182e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49875 | 0.49875 | 0.49875 | 0.0 | 81.34 Neigh | 0.026351 | 0.026351 | 0.026351 | 0.0 | 4.30 Comm | 0.021022 | 0.021022 | 0.021022 | 0.0 | 3.43 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.13 Other | | 0.06606 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371426 -393.06037 -393.06037 -83.420021 -55.789 39.548458 -234.01952 -393.06037 0 1371500 -393.0611 -393.0611 0.89713066 -1.8291356 7.8222743 -3.3017467 -393.0611 0 1371600 -393.06111 -393.06111 -0.75541628 0.11705333 -1.9412272 -0.44207493 -393.06111 0 1371700 -393.06111 -393.06111 -0.20992086 -0.092616971 -0.040566976 -0.49657862 -393.06111 0 1371800 -393.06111 -393.06111 0.12529279 0.15953839 -0.01399917 0.23033915 -393.06111 0 1371900 -393.06111 -393.06111 0.047970155 0.062973682 0.024007181 0.056929601 -393.06111 0 1372000 -393.06111 -393.06111 0.00048600544 7.1702534e-05 0.00034547778 0.001040836 -393.06111 0 1372087 -393.06111 -393.06111 -1.8203999e-05 -2.7242018e-05 -1.6599326e-05 -1.0770654e-05 -393.06111 0 Loop time of 0.455088 on 1 procs for 661 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 = -393.060367794 -393.061110266 -393.061110266 Force two-norm initial, final = 0.305308 5.35337e-08 Force max component initial, final = 0.28155 3.27714e-08 Final line search alpha, max atom move = 1 3.27714e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36452 | 0.36452 | 0.36452 | 0.0 | 80.10 Neigh | 0.015635 | 0.015635 | 0.015635 | 0.0 | 3.44 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 3.30 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.13 Other | | 0.05919 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372087 -393.07187 -393.07187 -34.295935 -101.09385 60.478798 -62.27275 -393.07187 0 1372100 -393.07196 -393.07196 0.15579071 -1.0755428 -0.97719379 2.5201087 -393.07196 0 1372200 -393.07198 -393.07198 -0.12441116 -0.66303552 0.38973644 -0.099934404 -393.07198 0 1372300 -393.07198 -393.07198 -0.16475825 -0.3926527 -0.16953237 0.06791032 -393.07198 0 1372400 -393.07198 -393.07198 -0.21107712 -0.22037273 -0.010973054 -0.40188556 -393.07198 0 1372500 -393.07198 -393.07198 -0.10127659 -0.26680358 0.074400543 -0.11142672 -393.07198 0 1372600 -393.07198 -393.07198 -8.8905394e-05 -0.00037085337 -4.4731794e-05 0.00014886898 -393.07198 0 1372661 -393.07198 -393.07198 3.3515835e-06 1.0012881e-05 -2.1931754e-05 2.1973623e-05 -393.07198 0 Loop time of 0.770501 on 1 procs for 574 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 = -393.07186771 -393.071976122 -393.071976122 Force two-norm initial, final = 0.163523 5.34685e-08 Force max component initial, final = 0.121613 2.64335e-08 Final line search alpha, max atom move = 1 2.64335e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71238 | 0.71238 | 0.71238 | 0.0 | 92.46 Neigh | 0.0034118 | 0.0034118 | 0.0034118 | 0.0 | 0.44 Comm | 0.012483 | 0.012483 | 0.012483 | 0.0 | 1.62 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.07 Other | | 0.04156 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372661 -393.0631 -393.0631 12.88218 -139.90531 82.342701 96.209147 -393.0631 0 1372700 -393.06322 -393.06322 -0.9234335 -2.5458737 -0.76868684 0.54426006 -393.06322 0 1372800 -393.06323 -393.06323 -2.050299 -0.12917591 -3.9498649 -2.0718563 -393.06323 0 1372900 -393.06323 -393.06323 -0.070632769 -0.11513845 -0.022830193 -0.073929665 -393.06323 0 1373000 -393.06323 -393.06323 -0.0011876766 -0.0013348023 -0.0012352497 -0.00099297769 -393.06323 0 1373100 -393.06323 -393.06323 -1.8743899e-07 -4.6023601e-06 -5.3279892e-06 9.3680324e-06 -393.06323 0 1373200 -393.06323 -393.06323 4.4511666e-09 5.7533259e-09 5.8306023e-09 1.7695716e-09 -393.06323 0 1373225 -393.06323 -393.06323 -2.0325652e-08 -1.4203831e-08 -2.6390779e-08 -2.0382346e-08 -393.06323 0 Loop time of 0.599208 on 1 procs for 564 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 = -393.063102047 -393.063231408 -393.063231408 Force two-norm initial, final = 0.228983 4.54887e-11 Force max component initial, final = 0.168295 3.1742e-11 Final line search alpha, max atom move = 1 3.1742e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49431 | 0.49431 | 0.49431 | 0.0 | 82.49 Neigh | 0.0093496 | 0.0093496 | 0.0093496 | 0.0 | 1.56 Comm | 0.038054 | 0.038054 | 0.038054 | 0.0 | 6.35 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.11 Other | | 0.05675 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373225 -393.03722 -393.03722 43.373343 -180.95766 97.953189 213.1245 -393.03722 0 1373300 -393.03778 -393.03778 -2.5135367 -3.25037 1.5277595 -5.8179995 -393.03778 0 1373400 -393.03779 -393.03779 0.15689304 0.16276824 0.45973821 -0.15182733 -393.03779 0 1373500 -393.03779 -393.03779 0.16318068 0.66879276 -0.018118017 -0.16113271 -393.03779 0 1373600 -393.03779 -393.03779 0.054559272 0.045551245 0.062430896 0.055695674 -393.03779 0 1373700 -393.03779 -393.03779 -0.013712998 -0.06973459 -0.12015795 0.14875354 -393.03779 0 1373800 -393.03779 -393.03779 -0.010376839 -0.013475711 -0.01021861 -0.0074361958 -393.03779 0 1373888 -393.03779 -393.03779 -0.0013146781 -0.0018583829 -0.0010378755 -0.001047776 -393.03779 0 Loop time of 0.821009 on 1 procs for 663 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 = -393.037217581 -393.037786069 -393.037786069 Force two-norm initial, final = 0.363403 3.04924e-06 Force max component initial, final = 0.256375 2.2363e-06 Final line search alpha, max atom move = 1 2.2363e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70153 | 0.70153 | 0.70153 | 0.0 | 85.45 Neigh | 0.031414 | 0.031414 | 0.031414 | 0.0 | 3.83 Comm | 0.025844 | 0.025844 | 0.025844 | 0.0 | 3.15 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.07 Other | | 0.06155 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373888 -392.99939 -392.99939 83.788425 -169.25504 116.3674 304.25292 -392.99939 0 1373900 -393.00037 -393.00037 -10.971309 -8.1314914 -46.729223 21.946787 -393.00037 0 1374000 -393.00055 -393.00055 -0.12013926 0.10052353 0.21215755 -0.67309886 -393.00055 0 1374100 -393.00055 -393.00055 0.13091594 0.17759277 0.14825522 0.066899827 -393.00055 0 1374200 -393.00055 -393.00055 0.012049686 0.013051159 0.03497069 -0.011872792 -393.00055 0 1374293 -393.00055 -393.00055 2.0836344e-05 3.5569398e-05 5.1822105e-06 2.1757423e-05 -393.00055 0 Loop time of 0.33652 on 1 procs for 405 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 = -392.999392611 -393.000552769 -393.000552769 Force two-norm initial, final = 0.454028 5.0856e-08 Force max component initial, final = 0.366018 4.28076e-08 Final line search alpha, max atom move = 1 4.28076e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26553 | 0.26553 | 0.26553 | 0.0 | 78.91 Neigh | 0.029634 | 0.029634 | 0.029634 | 0.0 | 8.81 Comm | 0.010157 | 0.010157 | 0.010157 | 0.0 | 3.02 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.12 Other | | 0.03071 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374293 -393.03843 -393.03843 -98.140291 -19.553709 11.532264 -286.39943 -393.03843 0 1374300 -393.03922 -393.03922 -8.3195677 -11.307213 -6.1117942 -7.5396963 -393.03922 0 1374400 -393.03951 -393.03951 -3.5294106 -2.281616 -6.2333828 -2.073233 -393.03951 0 1374500 -393.03951 -393.03951 -0.35322926 -0.11958832 -0.66034665 -0.27975283 -393.03951 0 1374600 -393.03951 -393.03951 -0.61663006 -1.1298476 -0.68848981 -0.031552746 -393.03951 0 1374700 -393.03951 -393.03951 -0.13934057 -0.069239489 -0.23419282 -0.1145894 -393.03951 0 1374800 -393.03951 -393.03951 0.00051609894 0.0062328843 0.0019055944 -0.0065901818 -393.03951 0 1374900 -393.03951 -393.03951 0.00031938122 0.00035823575 9.5941447e-05 0.00050396647 -393.03951 0 1375000 -393.03951 -393.03951 2.2085093e-07 2.8155562e-07 2.5921578e-07 1.217814e-07 -393.03951 0 1375083 -393.03951 -393.03951 4.9908881e-10 4.2561074e-09 -1.3072567e-09 -1.4515843e-09 -393.03951 0 Loop time of 0.912474 on 1 procs for 790 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 = -393.038433244 -393.039511825 -393.039511825 Force two-norm initial, final = 0.360064 1.13841e-11 Force max component initial, final = 0.344581 5.11991e-12 Final line search alpha, max atom move = 1 5.11991e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74233 | 0.74233 | 0.74233 | 0.0 | 81.35 Neigh | 0.018344 | 0.018344 | 0.018344 | 0.0 | 2.01 Comm | 0.043403 | 0.043403 | 0.043403 | 0.0 | 4.76 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.09 Other | | 0.1075 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375083 -392.9987 -392.9987 103.87825 -154.22905 149.5508 316.31302 -392.9987 0 1375100 -392.99984 -392.99984 7.1017011 22.529247 2.6561415 -3.8802849 -392.99984 0 1375200 -392.99999 -392.99999 0.019884876 0.46019597 1.5584982 -1.9590395 -392.99999 0 1375300 -392.99999 -392.99999 -0.26147732 -0.96700334 0.2336335 -0.051062111 -392.99999 0 1375400 -392.99999 -392.99999 -0.022281981 -0.03176601 0.020036315 -0.055116249 -392.99999 0 1375500 -392.99999 -392.99999 0.054648179 0.21570077 0.076273125 -0.12802936 -392.99999 0 1375598 -392.99999 -392.99999 0.00087949169 0.0016229002 0.0007967542 0.00021882065 -392.99999 0 Loop time of 0.819284 on 1 procs for 515 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 = -392.998702459 -392.999992635 -392.999992635 Force two-norm initial, final = 0.473623 3.24518e-06 Force max component initial, final = 0.380519 1.95313e-06 Final line search alpha, max atom move = 1 1.95313e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67626 | 0.67626 | 0.67626 | 0.0 | 82.54 Neigh | 0.042117 | 0.042117 | 0.042117 | 0.0 | 5.14 Comm | 0.039143 | 0.039143 | 0.039143 | 0.0 | 4.78 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.07 Other | | 0.06108 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375598 -392.95627 -392.95627 115.07257 -141.92324 145.43 341.71094 -392.95627 0 1375600 -392.9564 -392.9564 -2.7849796 23.531538 19.042222 -50.928699 -392.9564 0 1375700 -392.95773 -392.95773 0.12370072 -2.6048292 2.1709942 0.8049372 -392.95773 0 1375800 -392.95773 -392.95773 0.48179995 0.45721228 0.045533519 0.94265404 -392.95773 0 1375900 -392.95773 -392.95773 0.22427567 0.21776455 0.24124082 0.21382163 -392.95773 0 1376000 -392.95773 -392.95773 0.011418529 0.0035470632 0.010838944 0.019869579 -392.95773 0 1376100 -392.95773 -392.95773 0.053053748 0.034484932 0.044970763 0.079705548 -392.95773 0 1376200 -392.95773 -392.95773 0.0035145147 -0.0067781097 0.0051242164 0.012197437 -392.95773 0 1376300 -392.95773 -392.95773 0.00095981728 0.00073877017 0.00074178555 0.0013988961 -392.95773 0 1376400 -392.95773 -392.95773 -6.9134387e-06 1.0000854e-05 -1.7092458e-05 -1.3648712e-05 -392.95773 0 1376490 -392.95773 -392.95773 7.526022e-09 3.2357255e-08 2.7084222e-09 -1.2487612e-08 -392.95773 0 Loop time of 1.47031 on 1 procs for 892 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 = -392.956274297 -392.957730232 -392.957730232 Force two-norm initial, final = 0.492978 4.74107e-11 Force max component initial, final = 0.411131 3.89467e-11 Final line search alpha, max atom move = 1 3.89467e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2111 | 1.2111 | 1.2111 | 0.0 | 82.37 Neigh | 0.052248 | 0.052248 | 0.052248 | 0.0 | 3.55 Comm | 0.0415 | 0.0415 | 0.0415 | 0.0 | 2.82 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.07 Other | | 0.1643 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376490 -392.91603 -392.91603 118.53185 -97.390873 123.21122 329.7752 -392.91603 0 1376500 -392.91709 -392.91709 -173.67712 -278.41336 -113.81278 -128.80523 -392.91709 0 1376600 -392.91737 -392.91737 5.5086689 -2.9069018 10.732884 8.7000243 -392.91737 0 1376700 -392.91737 -392.91737 -0.23345214 -0.38451923 -0.29263292 -0.023204283 -392.91737 0 1376800 -392.91737 -392.91737 -0.030025323 -0.10374281 0.027127852 -0.013461006 -392.91737 0 1376900 -392.91737 -392.91737 0.022629598 0.013566112 0.027125461 0.02719722 -392.91737 0 1377000 -392.91737 -392.91737 0.00036946737 0.0023819674 -0.00019491943 -0.0010786458 -392.91737 0 1377100 -392.91737 -392.91737 3.0101536e-06 3.3716373e-06 8.6530487e-06 -2.9942251e-06 -392.91737 0 1377133 -392.91737 -392.91737 -1.4835251e-05 -7.8340732e-06 4.3436201e-05 -8.0107883e-05 -392.91737 0 Loop time of 0.896497 on 1 procs for 643 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.916034409 -392.917370003 -392.917370003 Force two-norm initial, final = 0.454147 1.12525e-07 Force max component initial, final = 0.396837 9.63905e-08 Final line search alpha, max atom move = 1 9.63905e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70084 | 0.70084 | 0.70084 | 0.0 | 78.18 Neigh | 0.055406 | 0.055406 | 0.055406 | 0.0 | 6.18 Comm | 0.027784 | 0.027784 | 0.027784 | 0.0 | 3.10 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.07 Other | | 0.1117 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377133 -392.88191 -392.88191 104.69658 -57.255499 93.350051 277.99517 -392.88191 0 1377200 -392.88286 -392.88286 -1.8793561 7.5881276 -13.858331 0.63213501 -392.88286 0 1377300 -392.88288 -392.88288 0.15278877 0.25194918 0.15397708 0.052440039 -392.88288 0 1377400 -392.88288 -392.88288 0.083594626 0.041226959 0.21004034 -0.00048341834 -392.88288 0 1377500 -392.88288 -392.88288 0.0024505174 -0.059035011 0.075507304 -0.00912074 -392.88288 0 1377600 -392.88288 -392.88288 0.04322047 0.12903132 -0.097632974 0.098263069 -392.88288 0 1377700 -392.88288 -392.88288 -0.032304562 -0.059930056 -0.027808693 -0.0091749371 -392.88288 0 1377800 -392.88288 -392.88288 -0.0043497618 -0.0053294655 -0.0025877061 -0.0051321138 -392.88288 0 1377900 -392.88288 -392.88288 -2.0119123e-05 -5.1562841e-05 -3.7159957e-05 2.8365428e-05 -392.88288 0 1377913 -392.88288 -392.88288 6.2196605e-06 -1.2080457e-05 -2.4499632e-06 3.3189401e-05 -392.88288 0 Loop time of 0.689864 on 1 procs for 780 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 = -392.881912852 -392.882881943 -392.882881943 Force two-norm initial, final = 0.372742 8.47329e-08 Force max component initial, final = 0.334586 3.99437e-08 Final line search alpha, max atom move = 0.5 1.99719e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58755 | 0.58755 | 0.58755 | 0.0 | 85.17 Neigh | 0.015977 | 0.015977 | 0.015977 | 0.0 | 2.32 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 2.49 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.10 Other | | 0.06829 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377913 -392.85577 -392.85577 81.591053 -34.560128 67.623999 211.70929 -392.85577 0 1378000 -392.85635 -392.85635 1.2810858 -2.1178273 -0.06896239 6.0300471 -392.85635 0 1378100 -392.85635 -392.85635 -0.17587292 -0.09117702 -0.24580124 -0.19064049 -392.85635 0 1378200 -392.85635 -392.85635 0.012207016 -0.084249744 0.051372525 0.069498268 -392.85635 0 1378300 -392.85635 -392.85635 6.7694485e-05 0.00085029114 -0.00077122356 0.00012401587 -392.85635 0 1378347 -392.85635 -392.85635 -1.1591804e-05 -0.00012402276 8.2257743e-05 6.989605e-06 -392.85635 0 Loop time of 0.453661 on 1 procs for 434 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.855774469 -392.856351741 -392.856351741 Force two-norm initial, final = 0.281086 2.26747e-07 Force max component initial, final = 0.254847 1.49321e-07 Final line search alpha, max atom move = 1 1.49321e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35022 | 0.35022 | 0.35022 | 0.0 | 77.20 Neigh | 0.026916 | 0.026916 | 0.026916 | 0.0 | 5.93 Comm | 0.026408 | 0.026408 | 0.026408 | 0.0 | 5.82 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.10 Other | | 0.04958 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13153 ave 13153 max 13153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13153 Ave neighs/atom = 113.388 Neighbor list builds = 47 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378347 -392.83843 -392.83843 55.581751 -18.025582 43.472856 141.29798 -392.83843 0 1378400 -392.83868 -392.83868 -0.80642853 -3.1708688 2.6473106 -1.8957274 -392.83868 0 1378500 -392.83868 -392.83868 2.5424417 4.2578752 1.6537608 1.7156891 -392.83868 0 1378600 -392.83868 -392.83868 0.45055284 0.36837333 1.0332045 -0.049919305 -392.83868 0 1378700 -392.83868 -392.83868 0.57008274 2.3077137 -2.0370038 1.4395383 -392.83868 0 1378800 -392.83868 -392.83868 -0.025060152 -0.015314508 0.070661897 -0.13052785 -392.83868 0 1378900 -392.83868 -392.83868 0.0019122864 0.00022361844 0.0020703173 0.0034429235 -392.83868 0 1379000 -392.83868 -392.83868 -0.00086473379 -0.0012093315 -0.00076011244 -0.00062475743 -392.83868 0 1379100 -392.83868 -392.83868 -7.3860254e-08 9.7351773e-08 6.7852457e-08 -3.8678499e-07 -392.83868 0 1379168 -392.83868 -392.83868 2.5862186e-08 7.2865487e-08 -1.5930725e-08 2.0651797e-08 -392.83868 0 Loop time of 1.11956 on 1 procs for 821 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 = -392.838425393 -392.838684045 -392.838684045 Force two-norm initial, final = 0.18611 9.33876e-11 Force max component initial, final = 0.170111 8.77343e-11 Final line search alpha, max atom move = 1 8.77343e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90993 | 0.90993 | 0.90993 | 0.0 | 81.28 Neigh | 0.033527 | 0.033527 | 0.033527 | 0.0 | 2.99 Comm | 0.044376 | 0.044376 | 0.044376 | 0.0 | 3.96 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.08 Other | | 0.1306 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13161 ave 13161 max 13161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13161 Ave neighs/atom = 113.457 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379168 -392.82996 -392.82996 23.738495 -13.582089 18.831525 65.96605 -392.82996 0 1379200 -392.83002 -392.83002 1.772132 2.2043984 1.433551 1.6784464 -392.83002 0 1379300 -392.83002 -392.83002 0.69169678 1.2183814 1.726129 -0.86942003 -392.83002 0 1379400 -392.83002 -392.83002 0.3498834 0.30350349 0.065561216 0.68058548 -392.83002 0 1379500 -392.83002 -392.83002 0.03264591 0.029242645 0.070758784 -0.0020636982 -392.83002 0 1379581 -392.83002 -392.83002 -0.004933736 -0.00016258963 -0.0028768483 -0.01176177 -392.83002 0 Loop time of 0.281343 on 1 procs for 413 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.829962215 -392.830018058 -392.830018058 Force two-norm initial, final = 0.0871458 1.60548e-05 Force max component initial, final = 0.0794245 1.41612e-05 Final line search alpha, max atom move = 1 1.41612e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23435 | 0.23435 | 0.23435 | 0.0 | 83.30 Neigh | 0.0065942 | 0.0065942 | 0.0065942 | 0.0 | 2.34 Comm | 0.0094192 | 0.0094192 | 0.0094192 | 0.0 | 3.35 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.13 Other | | 0.03056 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379581 -392.83017 -392.83017 -1.9643157 5.8466707 -5.3555659 -6.3840519 -392.83017 0 1379600 -392.83017 -392.83017 -1.9093481 -2.5087034 -1.8866215 -1.3327193 -392.83017 0 1379700 -392.83017 -392.83017 -0.12173432 -0.10959585 -0.10780112 -0.14780598 -392.83017 0 1379800 -392.83017 -392.83017 -0.041105698 -0.057112893 -0.10031728 0.034113078 -392.83017 0 1379900 -392.83017 -392.83017 -0.058988885 0.051923977 -0.12175064 -0.10713999 -392.83017 0 1380000 -392.83017 -392.83017 -0.041616364 -0.058604733 -0.024153679 -0.042090679 -392.83017 0 1380100 -392.83017 -392.83017 -0.0043458954 -0.020744089 0.0061142048 0.0015921978 -392.83017 0 1380200 -392.83017 -392.83017 -0.0026534426 0.00041719779 -0.0026195035 -0.0057580223 -392.83017 0 1380300 -392.83017 -392.83017 -1.1085261e-05 -3.8265918e-05 1.9618026e-05 -1.4607893e-05 -392.83017 0 1380400 -392.83017 -392.83017 -1.8525831e-08 -1.4098077e-07 7.9446203e-08 5.9570758e-09 -392.83017 0 1380418 -392.83017 -392.83017 -4.1612532e-09 -1.278296e-08 6.9511394e-09 -6.6519394e-09 -392.83017 0 Loop time of 0.743897 on 1 procs for 837 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 = -392.830165754 -392.830173333 -392.830173333 Force two-norm initial, final = 0.0153808 1.98273e-11 Force max component initial, final = 0.00768683 1.53914e-11 Final line search alpha, max atom move = 1 1.53914e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62224 | 0.62224 | 0.62224 | 0.0 | 83.65 Neigh | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.12 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 2.46 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.10 Other | | 0.1015 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380418 -392.83921 -392.83921 -31.506838 15.46133 -29.460622 -80.521223 -392.83921 0 1380500 -392.83932 -392.83932 -3.0272324 -4.3574362 -1.3453657 -3.3788954 -392.83932 0 1380600 -392.83932 -392.83932 0.046781558 -0.22507144 0.26976724 0.095648877 -392.83932 0 1380700 -392.83933 -392.83933 -0.15408844 -0.1821311 -0.11885777 -0.16127644 -392.83933 0 1380800 -392.83933 -392.83933 0.023306181 0.1617712 0.079272204 -0.17112486 -392.83933 0 1380900 -392.83933 -392.83933 0.0025418008 0.00062506243 0.0043627087 0.0026376312 -392.83933 0 1380948 -392.83933 -392.83933 0.00040241307 -0.0002149276 0.0011387066 0.00028346021 -392.83933 0 Loop time of 0.396643 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.839208867 -392.839325062 -392.839325062 Force two-norm initial, final = 0.110261 1.438e-06 Force max component initial, final = 0.0969525 1.37101e-06 Final line search alpha, max atom move = 1 1.37101e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32846 | 0.32846 | 0.32846 | 0.0 | 82.81 Neigh | 0.0097647 | 0.0097647 | 0.0097647 | 0.0 | 2.46 Comm | 0.013269 | 0.013269 | 0.013269 | 0.0 | 3.35 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.13 Other | | 0.04453 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380948 -392.85736 -392.85736 -60.153911 24.126514 -52.748821 -151.83943 -392.85736 0 1381000 -392.85771 -392.85771 -2.4471749 -1.9912017 0.55083787 -5.9011608 -392.85771 0 1381100 -392.85773 -392.85773 -0.12418703 0.21782101 -0.24439229 -0.34598982 -392.85773 0 1381200 -392.85773 -392.85773 -0.32559121 -0.60324503 -0.22036572 -0.15316288 -392.85773 0 1381300 -392.85773 -392.85773 -0.023746556 -0.043258114 0.041922454 -0.069904008 -392.85773 0 1381400 -392.85773 -392.85773 0.0059847026 -0.045278319 -0.049299508 0.11253193 -392.85773 0 1381500 -392.85773 -392.85773 0.0063068822 0.0082089072 0.0063286341 0.0043831052 -392.85773 0 1381526 -392.85773 -392.85773 0.0013798572 0.0011709984 0.0018534812 0.0011150918 -392.85773 0 Loop time of 0.473387 on 1 procs for 578 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 = -392.857360484 -392.857731995 -392.857731995 Force two-norm initial, final = 0.204497 3.24025e-06 Force max component initial, final = 0.182814 2.23139e-06 Final line search alpha, max atom move = 1 2.23139e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3807 | 0.3807 | 0.3807 | 0.0 | 80.42 Neigh | 0.026785 | 0.026785 | 0.026785 | 0.0 | 5.66 Comm | 0.015918 | 0.015918 | 0.015918 | 0.0 | 3.36 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.13 Other | | 0.04925 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381526 -392.88424 -392.88424 -82.29546 42.76332 -75.973777 -213.67592 -392.88424 0 1381600 -392.88494 -392.88494 1.8196919 5.5953814 -1.2935687 1.1572628 -392.88494 0 1381700 -392.88495 -392.88495 -0.46782148 -0.14159202 -0.90593131 -0.3559411 -392.88495 0 1381800 -392.88495 -392.88495 0.10009768 0.57813758 0.07426924 -0.35211378 -392.88495 0 1381900 -392.88495 -392.88495 -0.0098828655 0.0026768055 -0.027204864 -0.0051205377 -392.88495 0 1382000 -392.88495 -392.88495 -0.0041260865 -0.0053808472 -0.0022795072 -0.0047179052 -392.88495 0 1382100 -392.88495 -392.88495 -1.1591595e-05 -6.6217386e-05 -1.8239246e-06 3.3266525e-05 -392.88495 0 1382200 -392.88495 -392.88495 -1.1831043e-05 -6.0961142e-06 -1.562648e-05 -1.3770536e-05 -392.88495 0 1382300 -392.88495 -392.88495 -2.8595717e-07 -1.0166866e-07 -2.4487587e-07 -5.1132699e-07 -392.88495 0 1382316 -392.88495 -392.88495 -1.2604121e-08 7.2810306e-09 -4.9534001e-08 4.4406075e-09 -392.88495 0 Loop time of 0.741507 on 1 procs for 790 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 = -392.884236819 -392.884952612 -392.884952612 Force two-norm initial, final = 0.289497 6.31141e-11 Force max component initial, final = 0.257237 5.96258e-11 Final line search alpha, max atom move = 1 5.96258e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63392 | 0.63392 | 0.63392 | 0.0 | 85.49 Neigh | 0.017748 | 0.017748 | 0.017748 | 0.0 | 2.39 Comm | 0.029924 | 0.029924 | 0.029924 | 0.0 | 4.04 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.10 Other | | 0.05899 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382316 -392.91854 -392.91854 -98.670277 69.63007 -103.32978 -262.31112 -392.91854 0 1382400 -392.91956 -392.91956 -7.2662933 6.5248758 -13.325851 -14.997905 -392.91956 0 1382500 -392.9196 -392.9196 -0.19602653 1.5756643 -1.1697002 -0.99404365 -392.9196 0 1382600 -392.9196 -392.9196 0.43882995 0.50908597 -0.021803571 0.82920745 -392.9196 0 1382700 -392.9196 -392.9196 0.11146323 -0.14833576 0.30385169 0.17887374 -392.9196 0 1382800 -392.9196 -392.9196 -0.00034404118 -0.00030689964 -0.00041982796 -0.00030539595 -392.9196 0 1382900 -392.9196 -392.9196 -5.5124302e-05 -6.7955536e-07 -0.00014569246 -1.9000891e-05 -392.9196 0 1383000 -392.9196 -392.9196 -4.3225663e-07 -3.6092298e-07 -5.4139002e-07 -3.944569e-07 -392.9196 0 1383100 -392.9196 -392.9196 -4.2522554e-08 -1.9217842e-07 -6.4074251e-09 7.1018179e-08 -392.9196 0 1383118 -392.9196 -392.9196 8.4152012e-09 7.0890704e-09 -1.5067128e-08 3.3223661e-08 -392.9196 0 Loop time of 0.697577 on 1 procs for 802 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 = -392.918536514 -392.919599213 -392.919599213 Force two-norm initial, final = 0.363211 4.7303e-11 Force max component initial, final = 0.315742 3.99936e-11 Final line search alpha, max atom move = 1 3.99936e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56222 | 0.56222 | 0.56222 | 0.0 | 80.60 Neigh | 0.034624 | 0.034624 | 0.034624 | 0.0 | 4.96 Comm | 0.021128 | 0.021128 | 0.021128 | 0.0 | 3.03 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.12 Other | | 0.07861 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13195 ave 13195 max 13195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13195 Ave neighs/atom = 113.75 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383118 -392.95718 -392.95718 -101.83551 113.09615 -130.47441 -288.12827 -392.95718 0 1383200 -392.95844 -392.95844 1.4700339 -0.22702855 4.178582 0.45854832 -392.95844 0 1383300 -392.95846 -392.95846 -0.31193615 -0.3114334 0.55872575 -1.1831008 -392.95846 0 1383400 -392.95846 -392.95846 -0.27505877 -0.5567587 -0.8508307 0.58241307 -392.95846 0 1383500 -392.95846 -392.95846 0.0088458313 -0.07327783 0.031749432 0.068065892 -392.95846 0 1383600 -392.95846 -392.95846 3.3246182e-05 -9.4169931e-05 -0.00014896778 0.00034287625 -392.95846 0 1383663 -392.95846 -392.95846 -1.9959485e-05 -2.4213e-05 -2.3245473e-05 -1.2419981e-05 -392.95846 0 Loop time of 0.818639 on 1 procs for 545 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 = -392.957177963 -392.958460998 -392.958460998 Force two-norm initial, final = 0.418351 6.64565e-08 Force max component initial, final = 0.346759 2.9129e-08 Final line search alpha, max atom move = 1 2.9129e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65336 | 0.65336 | 0.65336 | 0.0 | 79.81 Neigh | 0.059013 | 0.059013 | 0.059013 | 0.0 | 7.21 Comm | 0.043025 | 0.043025 | 0.043025 | 0.0 | 5.26 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.07 Other | | 0.06258 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383663 -392.99586 -392.99586 -98.089236 141.71099 -141.30496 -294.67373 -392.99586 0 1383700 -392.9971 -392.9971 -3.4697478 -4.0403374 0.73320288 -7.102109 -392.9971 0 1383800 -392.99718 -392.99718 -5.4138115 -6.8289547 -6.3002652 -3.1122146 -392.99718 0 1383900 -392.99718 -392.99718 0.56780276 0.70680923 0.48394069 0.51265835 -392.99718 0 1384000 -392.99718 -392.99718 -0.029359037 -0.1936518 -0.031917053 0.13749174 -392.99718 0 1384100 -392.99718 -392.99718 0.035211494 0.054765431 0.016605975 0.034263075 -392.99718 0 1384200 -392.99718 -392.99718 1.9399929e-05 -1.0724914e-05 -5.7730104e-06 7.4697711e-05 -392.99718 0 1384300 -392.99718 -392.99718 9.2234584e-06 1.0361545e-05 -2.1017644e-06 1.9410595e-05 -392.99718 0 1384400 -392.99718 -392.99718 -1.3757329e-07 -2.205674e-07 -1.2704478e-07 -6.510768e-08 -392.99718 0 1384466 -392.99718 -392.99718 -8.6803355e-09 -4.6127824e-08 -2.9047602e-08 4.9134419e-08 -392.99718 0 Loop time of 0.936662 on 1 procs for 803 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 = -392.995857259 -392.997180254 -392.997180254 Force two-norm initial, final = 0.441892 8.86422e-11 Force max component initial, final = 0.354576 5.91295e-11 Final line search alpha, max atom move = 1 5.91295e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80453 | 0.80453 | 0.80453 | 0.0 | 85.89 Neigh | 0.040607 | 0.040607 | 0.040607 | 0.0 | 4.34 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 1.97 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.08 Other | | 0.07221 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384466 -393.03047 -393.03047 -85.810282 153.42011 -137.42277 -273.42819 -393.03047 0 1384500 -393.03148 -393.03148 -49.400939 -22.003966 -60.753817 -65.445035 -393.03148 0 1384600 -393.03157 -393.03157 -4.4746755 -6.4474827 -6.6951763 -0.28136753 -393.03157 0 1384700 -393.03157 -393.03157 -0.054896742 -0.51719879 -1.2475286 1.6000371 -393.03157 0 1384800 -393.03157 -393.03157 -0.038737981 -0.12265406 -0.63345533 0.63989545 -393.03157 0 1384900 -393.03157 -393.03157 -0.0054423514 -0.0047847809 -0.0056059068 -0.0059363665 -393.03157 0 1384937 -393.03157 -393.03157 0.0018342823 0.0015626855 0.0014197458 0.0025204157 -393.03157 0 Loop time of 0.463892 on 1 procs for 471 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 = -393.030469173 -393.031573497 -393.031573497 Force two-norm initial, final = 0.422935 6.91253e-06 Force max component initial, final = 0.328957 3.03266e-06 Final line search alpha, max atom move = 1 3.03266e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39952 | 0.39952 | 0.39952 | 0.0 | 86.12 Neigh | 0.017884 | 0.017884 | 0.017884 | 0.0 | 3.86 Comm | 0.01137 | 0.01137 | 0.01137 | 0.0 | 2.45 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.03459 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384937 -393.05569 -393.05569 -45.670829 181.67999 -122.40955 -196.28293 -393.05569 0 1385000 -393.05625 -393.05625 -11.652361 -16.768144 -10.044272 -8.1446681 -393.05625 0 1385100 -393.05627 -393.05627 0.5366331 2.4293121 -1.4269231 0.6075103 -393.05627 0 1385200 -393.05627 -393.05627 0.015419476 -0.045461836 -0.010945184 0.10266545 -393.05627 0 1385300 -393.05627 -393.05627 0.0062526643 -0.0052410227 -0.00026633656 0.024265352 -393.05627 0 1385400 -393.05627 -393.05627 -2.6551261e-05 1.699275e-05 0.000192312 -0.00028895854 -393.05627 0 1385500 -393.05627 -393.05627 -7.3252415e-05 -5.0040856e-05 -7.5113313e-05 -9.4603075e-05 -393.05627 0 1385600 -393.05627 -393.05627 1.6353343e-08 6.8479095e-08 -5.2329375e-08 3.291031e-08 -393.05627 0 1385700 -393.05627 -393.05627 1.8916826e-09 -3.9637241e-09 1.23102e-08 -2.6714279e-09 -393.05627 0 1385702 -393.05627 -393.05627 2.1114608e-08 -2.0272745e-08 1.6055974e-08 6.7560594e-08 -393.05627 0 Loop time of 0.519868 on 1 procs for 765 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 = -393.055690898 -393.056272463 -393.056272463 Force two-norm initial, final = 0.360189 8.78675e-11 Force max component initial, final = 0.236111 8.12798e-11 Final line search alpha, max atom move = 1 8.12798e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41674 | 0.41674 | 0.41674 | 0.0 | 80.16 Neigh | 0.034139 | 0.034139 | 0.034139 | 0.0 | 6.57 Comm | 0.01794 | 0.01794 | 0.01794 | 0.0 | 3.45 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.11 Other | | 0.05031 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385702 -393.06608 -393.06608 -11.871369 159.89989 -107.40054 -88.113459 -393.06608 0 1385800 -393.06622 -393.06622 -5.4432197 -4.4316004 -2.1744728 -9.7235859 -393.06622 0 1385900 -393.06622 -393.06622 -0.98779596 -1.7878609 -0.50685985 -0.66866718 -393.06622 0 1386000 -393.06622 -393.06622 -0.20212172 0.053415015 -0.36926156 -0.2905186 -393.06622 0 1386072 -393.06622 -393.06622 -0.001934901 0.0029218171 -0.0027677733 -0.0059587469 -393.06622 0 Loop time of 0.395183 on 1 procs for 370 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 = -393.066077366 -393.066220824 -393.066220824 Force two-norm initial, final = 0.256473 2.74753e-05 Force max component initial, final = 0.19233 7.16781e-06 Final line search alpha, max atom move = 1 7.16781e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33146 | 0.33146 | 0.33146 | 0.0 | 83.87 Neigh | 0.0086474 | 0.0086474 | 0.0086474 | 0.0 | 2.19 Comm | 0.008359 | 0.008359 | 0.008359 | 0.0 | 2.12 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.09 Other | | 0.04633 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386072 -393.05816 -393.05816 30.886376 128.19258 -86.620293 51.086836 -393.05816 0 1386100 -393.05826 -393.05826 15.175586 20.829426 6.7481304 17.949203 -393.05826 0 1386200 -393.05826 -393.05826 0.56209494 0.02966854 0.92374263 0.73287366 -393.05826 0 1386300 -393.05826 -393.05826 -0.016461265 0.044777094 -0.084327327 -0.0098335627 -393.05826 0 1386400 -393.05826 -393.05826 -0.070303579 -0.1911785 0.095110598 -0.11484283 -393.05826 0 1386500 -393.05826 -393.05826 -0.0098278073 -0.016674284 0.0069101016 -0.019719239 -393.05826 0 1386600 -393.05826 -393.05826 -0.00012978559 -0.00049601275 -0.00093720192 0.0010438579 -393.05826 0 1386641 -393.05826 -393.05826 0.00064475028 0.00067367547 0.00034579577 0.00091477961 -393.05826 0 Loop time of 0.723915 on 1 procs for 569 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.058162693 -393.0582629 -393.0582629 Force two-norm initial, final = 0.198232 1.43559e-06 Force max component initial, final = 0.154188 1.10029e-06 Final line search alpha, max atom move = 1 1.10029e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60366 | 0.60366 | 0.60366 | 0.0 | 83.39 Neigh | 0.0045443 | 0.0045443 | 0.0045443 | 0.0 | 0.63 Comm | 0.049089 | 0.049089 | 0.049089 | 0.0 | 6.78 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.08 Other | | 0.06596 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13227 ave 13227 max 13227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13227 Ave neighs/atom = 114.026 Neighbor list builds = 14 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386641 -393.03033 -393.03033 80.51441 91.933558 -61.700054 211.30973 -393.03033 0 1386700 -393.03104 -393.03104 4.5744567 -14.017608 1.1991971 26.541781 -393.03104 0 1386800 -393.03105 -393.03105 1.1667802 0.52229106 2.2371539 0.74089549 -393.03105 0 1386900 -393.03105 -393.03105 0.19557552 1.2086418 -1.848233 1.2263178 -393.03105 0 1387000 -393.03105 -393.03105 0.06191184 0.01188766 0.080339947 0.093507913 -393.03105 0 1387100 -393.03105 -393.03105 -0.00096799532 -0.0048672881 -0.0029734484 0.0049367505 -393.03105 0 1387200 -393.03105 -393.03105 -0.0010694609 -0.0049677534 -0.0023994867 0.0041588573 -393.03105 0 1387300 -393.03105 -393.03105 0.00010516963 0.00027038398 0.0006197407 -0.00057461581 -393.03105 0 1387400 -393.03105 -393.03105 6.6237919e-06 6.7503345e-06 6.7664391e-06 6.354602e-06 -393.03105 0 1387479 -393.03105 -393.03105 -8.3154062e-09 1.8821002e-09 -2.8544817e-08 1.7164979e-09 -393.03105 0 Loop time of 1.24362 on 1 procs for 838 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 = -393.030329955 -393.031053352 -393.031053352 Force two-norm initial, final = 0.299421 3.89195e-11 Force max component initial, final = 0.254171 3.43427e-11 Final line search alpha, max atom move = 1 3.43427e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92251 | 0.92251 | 0.92251 | 0.0 | 74.18 Neigh | 0.049067 | 0.049067 | 0.049067 | 0.0 | 3.95 Comm | 0.04012 | 0.04012 | 0.04012 | 0.0 | 3.23 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.07 Other | | 0.2309 | | | 18.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387479 -392.98384 -392.98384 117.52986 28.852996 -44.937327 368.67392 -392.98384 0 1387500 -392.98548 -392.98548 3.3428291 -29.65241 56.209661 -16.528764 -392.98548 0 1387600 -392.98573 -392.98573 -1.378147 -1.8653501 -4.5875893 2.3184985 -392.98573 0 1387700 -392.98574 -392.98574 -0.07917232 -0.12813088 -0.62871988 0.51933381 -392.98574 0 1387800 -392.98574 -392.98574 -0.015061983 -0.41346807 -0.37960583 0.74788795 -392.98574 0 1387900 -392.98574 -392.98574 0.0040874541 0.0072183341 0.0079897176 -0.0029456893 -392.98574 0 1388000 -392.98574 -392.98574 4.8715859e-07 -3.5660545e-06 8.0606365e-06 -3.0331063e-06 -392.98574 0 1388100 -392.98574 -392.98574 9.8109502e-09 -1.3330727e-08 3.6065213e-08 6.6983644e-09 -392.98574 0 1388104 -392.98574 -392.98574 6.8958302e-09 9.9014787e-09 3.5606273e-09 7.2253846e-09 -392.98574 0 Loop time of 0.881729 on 1 procs for 625 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 = -392.983836026 -392.985735786 -392.985735786 Force two-norm initial, final = 0.468894 1.59695e-11 Force max component initial, final = 0.443509 1.19146e-11 Final line search alpha, max atom move = 1 1.19146e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59683 | 0.59683 | 0.59683 | 0.0 | 67.69 Neigh | 0.069701 | 0.069701 | 0.069701 | 0.0 | 7.91 Comm | 0.015226 | 0.015226 | 0.015226 | 0.0 | 1.73 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.07 Other | | 0.1992 | | | 22.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13210 ave 13210 max 13210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13210 Ave neighs/atom = 113.879 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388104 -392.92259 -392.92259 157.09065 -17.221273 -23.232502 511.72573 -392.92259 0 1388200 -392.92593 -392.92593 -9.89931 -9.5520738 -6.2167666 -13.92909 -392.92593 0 1388300 -392.92595 -392.92595 -0.65788437 -0.68677725 0.97880554 -2.2656814 -392.92595 0 1388400 -392.92595 -392.92595 -0.56131781 -1.5174238 -0.55252831 0.38599867 -392.92595 0 1388500 -392.92595 -392.92595 0.48641973 0.42015552 -0.29253776 1.3316414 -392.92595 0 1388600 -392.92595 -392.92595 0.92528867 0.62195499 0.4573883 1.6965227 -392.92595 0 1388700 -392.92595 -392.92595 0.11316206 -0.081175067 0.44200045 -0.021339206 -392.92595 0 1388800 -392.92595 -392.92595 0.053042247 0.0012381509 -0.0016464884 0.15953508 -392.92595 0 1388900 -392.92595 -392.92595 0.003360387 0.0061963131 0.0025854613 0.0012993865 -392.92595 0 1389000 -392.92595 -392.92595 -0.00024903457 -0.0003860694 -1.1303629e-05 -0.00034973067 -392.92595 0 1389100 -392.92595 -392.92595 -2.1550962e-07 -9.227469e-06 -1.5671364e-05 2.4252304e-05 -392.92595 0 1389188 -392.92595 -392.92595 3.9635748e-08 2.8849989e-08 5.0492802e-08 3.9564453e-08 -392.92595 0 Loop time of 1.22488 on 1 procs for 1084 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 = -392.922593248 -392.925948973 -392.925948973 Force two-norm initial, final = 0.643147 9.51313e-11 Force max component initial, final = 0.615709 6.07691e-11 Final line search alpha, max atom move = 1 6.07691e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99357 | 0.99357 | 0.99357 | 0.0 | 81.12 Neigh | 0.048405 | 0.048405 | 0.048405 | 0.0 | 3.95 Comm | 0.039148 | 0.039148 | 0.039148 | 0.0 | 3.20 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.08 Other | | 0.1426 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389188 -392.85324 -392.85324 199.97054 -26.847854 7.9538949 618.80557 -392.85324 0 1389200 -392.85705 -392.85705 -13.862095 -53.425685 -28.046762 39.886162 -392.85705 0 1389300 -392.85788 -392.85788 -0.16899234 0.070208362 1.0608768 -1.6380622 -392.85788 0 1389400 -392.85788 -392.85788 -2.326095 -2.0066261 -2.1266283 -2.8450305 -392.85788 0 1389500 -392.85788 -392.85788 0.092961958 -0.10548939 0.2411962 0.14317906 -392.85788 0 1389600 -392.85788 -392.85788 -0.0059821521 0.060595543 -0.013139996 -0.065402003 -392.85788 0 1389700 -392.85788 -392.85788 0.032219434 0.035117008 0.048167236 0.013374058 -392.85788 0 1389800 -392.85788 -392.85788 -0.043382259 -0.079625847 -0.053079563 0.002558631 -392.85788 0 1389900 -392.85788 -392.85788 0.00039708731 0.002237071 0.0025852095 -0.0036310187 -392.85788 0 1390000 -392.85788 -392.85788 2.511658e-05 2.0052321e-05 2.9451403e-05 2.5846015e-05 -392.85788 0 1390100 -392.85788 -392.85788 3.0166688e-06 3.0854221e-06 2.5549487e-06 3.4096356e-06 -392.85788 0 1390200 -392.85788 -392.85788 4.0797012e-09 4.260177e-09 2.8419799e-09 5.1369466e-09 -392.85788 0 1390203 -392.85788 -392.85788 4.5595604e-09 4.1235159e-09 5.072655e-09 4.4825104e-09 -392.85788 0 Loop time of 1.08369 on 1 procs for 1015 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.853238072 -392.857884563 -392.857884563 Force two-norm initial, final = 0.775692 1.20383e-11 Force max component initial, final = 0.744732 6.1068e-12 Final line search alpha, max atom move = 1 6.1068e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84622 | 0.84622 | 0.84622 | 0.0 | 78.09 Neigh | 0.019808 | 0.019808 | 0.019808 | 0.0 | 1.83 Comm | 0.03539 | 0.03539 | 0.03539 | 0.0 | 3.27 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.09 Other | | 0.1811 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390203 -392.78281 -392.78281 224.88681 -26.947552 31.028649 670.57933 -392.78281 0 1390300 -392.78805 -392.78805 -0.84602954 7.8320837 -4.0773487 -6.2928236 -392.78805 0 1390400 -392.78807 -392.78807 -0.66265107 0.75342284 -1.8696543 -0.87172172 -392.78807 0 1390500 -392.78807 -392.78807 -0.56767473 -0.95289021 -0.58152296 -0.16861103 -392.78807 0 1390600 -392.78807 -392.78807 -0.067771584 -0.067313428 -0.074573371 -0.061427953 -392.78807 0 1390700 -392.78807 -392.78807 -6.0620921e-05 -0.00015412328 -7.3824423e-05 4.6084938e-05 -392.78807 0 1390800 -392.78807 -392.78807 -1.5829519e-07 -2.0308234e-06 1.2490639e-06 3.0687383e-07 -392.78807 0 1390826 -392.78807 -392.78807 -2.2097572e-07 -2.5173384e-07 -3.8973346e-07 -2.1459863e-08 -392.78807 0 Loop time of 0.941745 on 1 procs for 623 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 = -392.782806105 -392.788071295 -392.788071295 Force two-norm initial, final = 0.840172 8.62651e-10 Force max component initial, final = 0.807302 4.69353e-10 Final line search alpha, max atom move = 1 4.69353e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74813 | 0.74813 | 0.74813 | 0.0 | 79.44 Neigh | 0.07122 | 0.07122 | 0.07122 | 0.0 | 7.56 Comm | 0.028497 | 0.028497 | 0.028497 | 0.0 | 3.03 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.06 Other | | 0.09318 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390826 -392.71628 -392.71628 224.83261 -32.412634 39.694459 667.216 -392.71628 0 1390900 -392.72128 -392.72128 -1.0734035 33.482453 -1.1384329 -35.56423 -392.72128 0 1391000 -392.72137 -392.72137 2.0883729 0.13614068 0.66172456 5.4672535 -392.72137 0 1391100 -392.72137 -392.72137 0.67953809 1.7836053 -0.75481069 1.0098197 -392.72137 0 1391200 -392.72137 -392.72137 -0.020777667 -0.022833811 -0.086053211 0.046554021 -392.72137 0 1391300 -392.72137 -392.72137 -0.010161921 -0.034631873 -0.0096082446 0.013754354 -392.72137 0 1391353 -392.72137 -392.72137 -0.0050113064 0.014279694 0.016767392 -0.046081005 -392.72137 0 Loop time of 0.438637 on 1 procs for 527 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.716278325 -392.721369254 -392.721369254 Force two-norm initial, final = 0.836098 6.24305e-05 Force max component initial, final = 0.803553 5.54893e-05 Final line search alpha, max atom move = 1 5.54893e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32539 | 0.32539 | 0.32539 | 0.0 | 74.18 Neigh | 0.037479 | 0.037479 | 0.037479 | 0.0 | 8.54 Comm | 0.013618 | 0.013618 | 0.013618 | 0.0 | 3.10 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.10 Other | | 0.0616 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 107 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391353 -392.65618 -392.65618 204.9307 -46.140733 39.538804 621.39404 -392.65618 0 1391400 -392.66032 -392.66032 -64.672425 -80.370578 -85.669201 -27.977495 -392.66032 0 1391500 -392.66053 -392.66053 0.5884894 3.7106704 -6.3002132 4.355011 -392.66053 0 1391600 -392.66053 -392.66053 0.07041772 -0.57044474 0.37358542 0.40811248 -392.66053 0 1391700 -392.66053 -392.66053 0.045684269 0.1338861 0.020037077 -0.016870366 -392.66053 0 1391800 -392.66053 -392.66053 0.0028142376 0.012103448 -0.013294001 0.0096332662 -392.66053 0 1391900 -392.66053 -392.66053 0.00012843221 9.5664158e-05 0.0001597038 0.00012992866 -392.66053 0 1391926 -392.66053 -392.66053 0.00021516379 -2.0785078e-05 -0.0002999851 0.00096626156 -392.66053 0 Loop time of 0.388552 on 1 procs for 573 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 = -392.656181543 -392.660528533 -392.660528533 Force two-norm initial, final = 0.779641 1.22464e-06 Force max component initial, final = 0.748653 1.16401e-06 Final line search alpha, max atom move = 1 1.16401e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31402 | 0.31402 | 0.31402 | 0.0 | 80.82 Neigh | 0.020946 | 0.020946 | 0.020946 | 0.0 | 5.39 Comm | 0.013318 | 0.013318 | 0.013318 | 0.0 | 3.43 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.14 Other | | 0.0396 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391926 -392.60296 -392.60296 158.03056 -87.944759 31.7075 530.32894 -392.60296 0 1392000 -392.60606 -392.60606 -24.380633 -37.650753 -10.50726 -24.983885 -392.60606 0 1392100 -392.60611 -392.60611 0.038512948 0.60546571 -0.097678277 -0.39224859 -392.60611 0 1392200 -392.60611 -392.60611 -0.025764868 0.59049925 -0.2886889 -0.37910496 -392.60611 0 1392300 -392.60611 -392.60611 -0.13826193 0.030514598 -0.11554486 -0.32975552 -392.60611 0 1392400 -392.60611 -392.60611 6.6237604e-05 0.0011788009 0.00078824549 -0.0017683336 -392.60611 0 1392478 -392.60611 -392.60611 0.00012445653 -6.6863013e-05 0.00024589733 0.00019433527 -392.60611 0 Loop time of 0.494813 on 1 procs for 552 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.602957793 -392.606107317 -392.606107317 Force two-norm initial, final = 0.672457 3.87672e-07 Force max component initial, final = 0.639163 2.96425e-07 Final line search alpha, max atom move = 1 2.96425e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37547 | 0.37547 | 0.37547 | 0.0 | 75.88 Neigh | 0.030995 | 0.030995 | 0.030995 | 0.0 | 6.26 Comm | 0.029642 | 0.029642 | 0.029642 | 0.0 | 5.99 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.10 Other | | 0.05814 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392478 -392.55553 -392.55553 115.98896 -95.676126 13.553404 430.08961 -392.55553 0 1392500 -392.55745 -392.55745 -15.476438 -46.636112 -2.83263 3.039429 -392.55745 0 1392600 -392.55764 -392.55764 0.92185421 0.38640856 1.2547521 1.124402 -392.55764 0 1392700 -392.55765 -392.55765 -0.19159662 -0.452589 -0.27792931 0.15572843 -392.55765 0 1392800 -392.55765 -392.55765 -0.10344997 -0.090052841 -0.036898976 -0.1833981 -392.55765 0 1392900 -392.55765 -392.55765 4.4282554e-05 0.011984286 -0.014746764 0.0028953258 -392.55765 0 1393000 -392.55765 -392.55765 -5.5475572e-05 0.0014297914 0.00048066419 -0.0020768823 -392.55765 0 1393100 -392.55765 -392.55765 1.1470856e-05 7.8633588e-06 1.4926074e-05 1.1623134e-05 -392.55765 0 1393193 -392.55765 -392.55765 3.3299117e-08 -9.745618e-07 1.1792075e-06 -1.0474831e-07 -392.55765 0 Loop time of 1.0264 on 1 procs for 715 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 = -392.555526526 -392.557645634 -392.557645634 Force two-norm initial, final = 0.551135 1.88182e-09 Force max component initial, final = 0.518493 1.42183e-09 Final line search alpha, max atom move = 1 1.42183e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86387 | 0.86387 | 0.86387 | 0.0 | 84.16 Neigh | 0.066434 | 0.066434 | 0.066434 | 0.0 | 6.47 Comm | 0.026929 | 0.026929 | 0.026929 | 0.0 | 2.62 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.07 Other | | 0.06834 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393193 -392.51506 -392.51506 100.7351 -53.770265 1.5769457 354.3986 -392.51506 0 1393200 -392.51611 -392.51611 26.266637 3.0656073 40.87769 34.856612 -392.51611 0 1393300 -392.51652 -392.51652 -2.0912559 3.681761 4.8338851 -14.789414 -392.51652 0 1393400 -392.51653 -392.51653 -0.62934066 -0.12847057 -0.81224676 -0.94730465 -392.51653 0 1393500 -392.51653 -392.51653 -1.0053387 -0.64966233 -0.62426167 -1.7420921 -392.51653 0 1393600 -392.51653 -392.51653 -0.20019871 -0.057390258 0.062973686 -0.60617957 -392.51653 0 1393700 -392.51653 -392.51653 -0.22861666 -0.12253079 -0.35811097 -0.20520823 -392.51653 0 1393800 -392.51653 -392.51653 -0.049769659 0.054234949 -0.12663889 -0.076905032 -392.51653 0 1393900 -392.51653 -392.51653 -0.0044427222 -0.11620204 -0.073436638 0.17631051 -392.51653 0 1393974 -392.51653 -392.51653 0.00052595336 -0.00042094112 0.00044768378 0.0015511174 -392.51653 0 Loop time of 0.795123 on 1 procs for 781 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 = -392.515061488 -392.516530429 -392.516530429 Force two-norm initial, final = 0.448988 6.41815e-06 Force max component initial, final = 0.427332 1.8702e-06 Final line search alpha, max atom move = 1 1.8702e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60578 | 0.60578 | 0.60578 | 0.0 | 76.19 Neigh | 0.080214 | 0.080214 | 0.080214 | 0.0 | 10.09 Comm | 0.034768 | 0.034768 | 0.034768 | 0.0 | 4.37 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.12 Other | | 0.07329 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393974 -392.48359 -392.48359 87.557694 -14.742429 -3.2120826 280.62759 -392.48359 0 1394000 -392.48445 -392.48445 -43.454943 -8.7638113 -79.866129 -41.734888 -392.48445 0 1394100 -392.48452 -392.48452 -0.72842386 -0.42433695 -0.83181422 -0.9291204 -392.48452 0 1394200 -392.48452 -392.48452 -0.12221677 -0.267804 -0.093210735 -0.0056355709 -392.48452 0 1394300 -392.48452 -392.48452 -0.11151556 -0.25969768 -0.076369353 0.0015203508 -392.48452 0 1394400 -392.48452 -392.48452 0.015078341 -0.065767738 -0.11967879 0.23068155 -392.48452 0 1394500 -392.48452 -392.48452 0.0011456321 0.0042552905 -0.012150068 0.011331674 -392.48452 0 1394600 -392.48452 -392.48452 0.047929543 0.057650346 -0.040026382 0.12616467 -392.48452 0 1394660 -392.48452 -392.48452 0.010289705 0.0066143298 0.010563682 0.013691103 -392.48452 0 Loop time of 1.02907 on 1 procs for 686 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.483585316 -392.484518784 -392.484518784 Force two-norm initial, final = 0.35223 2.40968e-05 Force max component initial, final = 0.338442 1.65112e-05 Final line search alpha, max atom move = 1 1.65112e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87351 | 0.87351 | 0.87351 | 0.0 | 84.88 Neigh | 0.033936 | 0.033936 | 0.033936 | 0.0 | 3.30 Comm | 0.03387 | 0.03387 | 0.03387 | 0.0 | 3.29 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.0869 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13144 ave 13144 max 13144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13144 Ave neighs/atom = 113.31 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394660 -392.46204 -392.46204 66.570587 2.8126113 -4.1187765 201.01793 -392.46204 0 1394700 -392.4625 -392.4625 -8.710949 -6.7816591 -24.544704 5.1935159 -392.4625 0 1394800 -392.46252 -392.46252 0.093778379 -0.25995858 1.7657289 -1.2244351 -392.46252 0 1394900 -392.46252 -392.46252 -0.00033923124 -0.022669647 -0.0054940898 0.027146043 -392.46252 0 1395000 -392.46252 -392.46252 -0.010396787 -0.0187034 0.00024148521 -0.012728444 -392.46252 0 1395100 -392.46252 -392.46252 -0.0001512579 0.00018912361 -0.00053362347 -0.00010927383 -392.46252 0 1395200 -392.46252 -392.46252 -7.5895557e-08 -2.5283695e-07 -3.5484729e-07 3.7999756e-07 -392.46252 0 1395247 -392.46252 -392.46252 1.0966592e-07 8.0374165e-08 1.4555666e-07 1.0306695e-07 -392.46252 0 Loop time of 0.953275 on 1 procs for 587 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 = -392.462042341 -392.462522451 -392.462522451 Force two-norm initial, final = 0.251792 2.36919e-10 Force max component initial, final = 0.242471 1.75598e-10 Final line search alpha, max atom move = 1 1.75598e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77826 | 0.77826 | 0.77826 | 0.0 | 81.64 Neigh | 0.029154 | 0.029154 | 0.029154 | 0.0 | 3.06 Comm | 0.032207 | 0.032207 | 0.032207 | 0.0 | 3.38 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.07 Other | | 0.1129 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13127 ave 13127 max 13127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13127 Ave neighs/atom = 113.164 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395247 -392.45037 -392.45037 37.10622 -0.76385987 -3.4974555 115.57997 -392.45037 0 1395300 -392.45052 -392.45052 -2.7016052 -2.3771047 -1.3338692 -4.3938416 -392.45052 0 1395400 -392.45052 -392.45052 0.10695054 0.21299399 -0.021686281 0.12954391 -392.45052 0 1395500 -392.45052 -392.45052 0.0028970566 0.0019536827 0.0016152714 0.0051222156 -392.45052 0 1395600 -392.45052 -392.45052 3.476174e-05 8.1201827e-05 0.00086729495 -0.00084421156 -392.45052 0 1395700 -392.45052 -392.45052 -5.835129e-08 1.1600239e-06 -1.3103612e-06 -2.4716599e-08 -392.45052 0 1395792 -392.45052 -392.45052 -1.7682521e-08 -3.361623e-08 -2.1171654e-08 1.7403221e-09 -392.45052 0 Loop time of 0.768356 on 1 procs for 545 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 = -392.450368168 -392.450524851 -392.450524851 Force two-norm initial, final = 0.144507 4.87496e-11 Force max component initial, final = 0.139432 4.05566e-11 Final line search alpha, max atom move = 1 4.05566e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64252 | 0.64252 | 0.64252 | 0.0 | 83.62 Neigh | 0.006598 | 0.006598 | 0.006598 | 0.0 | 0.86 Comm | 0.029719 | 0.029719 | 0.029719 | 0.0 | 3.87 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.08 Other | | 0.08882 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13123 ave 13123 max 13123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13123 Ave neighs/atom = 113.129 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395792 -392.44803 -392.44803 9.12877 -1.0177353 -2.8237169 31.227762 -392.44803 0 1395800 -392.44804 -392.44804 -2.5160909 5.0054544 -14.881965 2.3282382 -392.44804 0 1395900 -392.44805 -392.44805 0.18942861 0.060451452 0.39453717 0.11329722 -392.44805 0 1396000 -392.44805 -392.44805 -0.036004432 0.2854331 -0.27882162 -0.11462477 -392.44805 0 1396100 -392.44805 -392.44805 -0.040961951 -0.11698578 0.15591312 -0.16181319 -392.44805 0 1396200 -392.44805 -392.44805 0.033466335 0.021975757 0.012331068 0.066092179 -392.44805 0 1396300 -392.44805 -392.44805 3.194714e-05 0.00028003425 -0.00022177609 3.7583266e-05 -392.44805 0 1396400 -392.44805 -392.44805 4.6519308e-05 -2.9275186e-05 0.00015032559 1.8507523e-05 -392.44805 0 1396500 -392.44805 -392.44805 1.6214854e-10 2.4766064e-06 -3.0668071e-06 5.9068713e-07 -392.44805 0 1396551 -392.44805 -392.44805 -5.8037572e-09 7.1918801e-08 3.3151132e-08 -1.2248121e-07 -392.44805 0 Loop time of 0.770736 on 1 procs for 759 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 = -392.448032944 -392.448046146 -392.448046146 Force two-norm initial, final = 0.0392748 3.85274e-10 Force max component initial, final = 0.0376749 1.47767e-10 Final line search alpha, max atom move = 1 1.47767e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63774 | 0.63774 | 0.63774 | 0.0 | 82.74 Neigh | 0.0037315 | 0.0037315 | 0.0037315 | 0.0 | 0.48 Comm | 0.019429 | 0.019429 | 0.019429 | 0.0 | 2.52 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.11 Other | | 0.1089 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13105 ave 13105 max 13105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13105 Ave neighs/atom = 112.974 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396551 -392.45494 -392.45494 -14.926677 8.3622563 -2.3201309 -50.822155 -392.45494 0 1396600 -392.45498 -392.45498 -0.399472 -2.4450731 -3.368344 4.615001 -392.45498 0 1396700 -392.45498 -392.45498 -0.39836806 -0.036266211 -0.37684016 -0.78199781 -392.45498 0 1396800 -392.45498 -392.45498 -0.082578632 -0.042495918 -0.11880841 -0.086431571 -392.45498 0 1396900 -392.45499 -392.45499 -0.11275474 -0.16965827 -0.10962163 -0.058984329 -392.45499 0 1397000 -392.45499 -392.45499 0.011234506 0.0098325966 0.019040318 0.0048306028 -392.45499 0 1397056 -392.45499 -392.45499 2.4613367e-05 -8.5203707e-06 -2.9655139e-07 8.2657023e-05 -392.45499 0 Loop time of 0.660006 on 1 procs for 505 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.454935927 -392.454985037 -392.454985037 Force two-norm initial, final = 0.0660275 2.46323e-07 Force max component initial, final = 0.0613157 9.97241e-08 Final line search alpha, max atom move = 1 9.97241e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56328 | 0.56328 | 0.56328 | 0.0 | 85.34 Neigh | 0.0064785 | 0.0064785 | 0.0064785 | 0.0 | 0.98 Comm | 0.013125 | 0.013125 | 0.013125 | 0.0 | 1.99 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.09 Other | | 0.07645 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13105 ave 13105 max 13105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13105 Ave neighs/atom = 112.974 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397056 -392.47154 -392.47154 -46.587789 0.6681391 -1.890276 -138.54123 -392.47154 0 1397100 -392.47181 -392.47181 0.75570231 -1.191451 5.1576072 -1.6990492 -392.47181 0 1397200 -392.47181 -392.47181 -0.076012949 1.6859991 -2.1502099 0.23617187 -392.47181 0 1397300 -392.47182 -392.47182 -1.0703873 -1.2099192 -0.97577774 -1.025465 -392.47182 0 1397400 -392.47182 -392.47182 0.054699972 0.10584959 0.020008167 0.038242164 -392.47182 0 1397500 -392.47182 -392.47182 -7.7435476e-05 -0.00014696154 -2.5544029e-05 -5.9800855e-05 -392.47182 0 1397600 -392.47182 -392.47182 -7.5065929e-06 7.4449364e-06 -7.0533959e-06 -2.2911319e-05 -392.47182 0 1397700 -392.47182 -392.47182 -4.7544306e-07 2.1392913e-06 -1.9880245e-06 -1.577596e-06 -392.47182 0 1397800 -392.47182 -392.47182 -4.3493749e-09 1.0451901e-08 -2.3296881e-08 -2.0314517e-10 -392.47182 0 1397876 -392.47182 -392.47182 -1.1529402e-09 -2.6168961e-09 -1.3568493e-09 5.1492481e-10 -392.47182 0 Loop time of 1.25572 on 1 procs for 820 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 = -392.471538718 -392.47181511 -392.47181511 Force two-norm initial, final = 0.174665 3.98488e-12 Force max component initial, final = 0.167141 3.15681e-12 Final line search alpha, max atom move = 1 3.15681e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 80.15 Neigh | 0.041081 | 0.041081 | 0.041081 | 0.0 | 3.27 Comm | 0.037461 | 0.037461 | 0.037461 | 0.0 | 2.98 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.07 Other | | 0.1697 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13121 ave 13121 max 13121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13121 Ave neighs/atom = 113.112 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397876 -392.49829 -392.49829 -73.026992 5.7603363 -2.1244093 -222.7169 -392.49829 0 1397900 -392.49891 -392.49891 10.215622 15.331156 5.5658045 9.7499046 -392.49891 0 1398000 -392.49896 -392.49896 -1.4498671 -2.3224144 -0.24664803 -1.7805387 -392.49896 0 1398100 -392.49897 -392.49897 -0.1881728 -0.92931491 0.93473092 -0.56993441 -392.49897 0 1398200 -392.49897 -392.49897 0.6493659 0.68202471 0.33591342 0.93015957 -392.49897 0 1398300 -392.49897 -392.49897 -0.10153699 -0.12918504 -0.0013511346 -0.1740748 -392.49897 0 1398400 -392.49897 -392.49897 -0.008873656 -0.018096869 -0.0092045128 0.00068041393 -392.49897 0 1398417 -392.49897 -392.49897 0.0010293111 0.0038920399 -0.0034968418 0.0026927354 -392.49897 0 Loop time of 0.786165 on 1 procs for 541 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 = -392.498292937 -392.498967819 -392.498967819 Force two-norm initial, final = 0.279885 7.77724e-06 Force max component initial, final = 0.268668 4.69429e-06 Final line search alpha, max atom move = 1 4.69429e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56398 | 0.56398 | 0.56398 | 0.0 | 71.74 Neigh | 0.02979 | 0.02979 | 0.02979 | 0.0 | 3.79 Comm | 0.082913 | 0.082913 | 0.082913 | 0.0 | 10.55 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.07 Other | | 0.1088 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398417 -392.53493 -392.53493 -90.28151 32.637885 -4.6039679 -298.87845 -392.53493 0 1398500 -392.5361 -392.5361 14.28525 15.322096 13.307355 14.226299 -392.5361 0 1398600 -392.53612 -392.53612 -1.7282217 -0.13538624 -0.85056794 -4.1987108 -392.53612 0 1398700 -392.53612 -392.53612 -0.24287819 -1.017262 0.33910296 -0.050475476 -392.53612 0 1398800 -392.53612 -392.53612 -0.53899981 -0.52571575 -0.68028807 -0.41099561 -392.53612 0 1398900 -392.53612 -392.53612 -0.048279206 -0.05409707 -0.055565298 -0.035175252 -392.53612 0 1399000 -392.53612 -392.53612 -0.052572474 -0.22329548 -0.032977468 0.098555525 -392.53612 0 1399100 -392.53612 -392.53612 -0.1059018 -0.12523131 -0.13690174 -0.055572336 -392.53612 0 1399200 -392.53612 -392.53612 -0.029753077 -0.064570712 -0.03789596 0.01320744 -392.53612 0 1399300 -392.53612 -392.53612 -3.8358663e-05 -3.5888768e-05 -3.6862177e-05 -4.2325043e-05 -392.53612 0 1399347 -392.53612 -392.53612 4.7080143e-06 -2.7808225e-06 6.1222345e-05 -4.431748e-05 -392.53612 0 Loop time of 1.43306 on 1 procs for 930 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 = -392.534933377 -392.536117542 -392.536117542 Force two-norm initial, final = 0.376912 9.19365e-08 Force max component initial, final = 0.360489 7.38293e-08 Final line search alpha, max atom move = 1 7.38293e-08 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2297 | 1.2297 | 1.2297 | 0.0 | 85.81 Neigh | 0.041776 | 0.041776 | 0.041776 | 0.0 | 2.92 Comm | 0.024693 | 0.024693 | 0.024693 | 0.0 | 1.72 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.07 Other | | 0.1356 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399347 -392.5802 -392.5802 -100.75086 75.325799 -11.582612 -365.99577 -392.5802 0 1399400 -392.58191 -392.58191 1.0060969 6.0849871 -1.6267879 -1.4399084 -392.58191 0 1399500 -392.58196 -392.58196 17.198391 21.49671 12.017162 18.081302 -392.58196 0 1399600 -392.58196 -392.58196 0.61428624 2.1747389 -0.289575 -0.042305166 -392.58196 0 1399700 -392.58196 -392.58196 0.00065135866 0.013589339 0.013155598 -0.02479086 -392.58196 0 1399800 -392.58196 -392.58196 -2.7675555e-06 -1.5477228e-06 -2.7075755e-06 -4.0473682e-06 -392.58196 0 1399893 -392.58196 -392.58196 -8.2878196e-08 -8.8982673e-08 -1.2441955e-07 -3.523237e-08 -392.58196 0 Loop time of 0.752454 on 1 procs for 546 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 = -392.580199595 -392.581958199 -392.581958199 Force two-norm initial, final = 0.46756 1.89374e-10 Force max component initial, final = 0.441361 1.50013e-10 Final line search alpha, max atom move = 1 1.50013e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64881 | 0.64881 | 0.64881 | 0.0 | 86.23 Neigh | 0.018343 | 0.018343 | 0.018343 | 0.0 | 2.44 Comm | 0.012984 | 0.012984 | 0.012984 | 0.0 | 1.73 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.07 Other | | 0.07169 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399893 -392.63223 -392.63223 -117.53392 103.05646 -24.649312 -431.0089 -392.63223 0 1399900 -392.63396 -392.63396 -14.131222 -40.695822 -15.637296 13.939453 -392.63396 0 1400000 -392.63467 -392.63467 11.293811 18.49091 5.6196713 9.770853 -392.63467 0 1400100 -392.63469 -392.63469 -0.33521968 -0.32846929 -0.30420371 -0.37298604 -392.63469 0 1400200 -392.63469 -392.63469 -0.31265595 -0.21629217 -0.53072936 -0.19094632 -392.63469 0 1400300 -392.63469 -392.63469 0.020203476 0.017868227 -0.055249704 0.097991905 -392.63469 0 1400400 -392.63469 -392.63469 -0.0063058189 -0.0051156825 -0.0038890494 -0.0099127247 -392.63469 0 1400500 -392.63469 -392.63469 0.00024776952 0.00026567325 0.00023720833 0.00024042697 -392.63469 0 1400600 -392.63469 -392.63469 -7.6558822e-09 -1.60948e-07 -3.2432542e-07 4.6230578e-07 -392.63469 0 1400692 -392.63469 -392.63469 -1.9182175e-09 2.1944099e-09 -8.1254636e-09 1.7640108e-10 -392.63469 0 Loop time of 1.16246 on 1 procs for 799 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 = -392.632225806 -392.634690854 -392.634690854 Force two-norm initial, final = 0.55434 1.26895e-11 Force max component initial, final = 0.519655 9.79478e-12 Final line search alpha, max atom move = 1 9.79478e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90381 | 0.90381 | 0.90381 | 0.0 | 77.75 Neigh | 0.1091 | 0.1091 | 0.1091 | 0.0 | 9.39 Comm | 0.020841 | 0.020841 | 0.020841 | 0.0 | 1.79 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.07 Other | | 0.1277 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400692 -392.69037 -392.69037 -162.38825 64.202355 -37.250106 -514.11699 -392.69037 0 1400700 -392.69282 -392.69282 10.715605 35.654788 -25.699835 22.191861 -392.69282 0 1400800 -392.69389 -392.69389 -3.453788 -1.9344734 -2.4036608 -6.0232297 -392.69389 0 1400900 -392.6939 -392.6939 -0.18971551 -1.3648092 -0.23634623 1.0320089 -392.6939 0 1401000 -392.6939 -392.6939 -0.17680987 -0.028345457 -0.23400155 -0.26808262 -392.6939 0 1401100 -392.6939 -392.6939 -0.0088762188 0.00012673429 -0.011284132 -0.015471259 -392.6939 0 1401200 -392.6939 -392.6939 -0.0004498343 0.0010728986 -0.0017930314 -0.00062937002 -392.6939 0 1401300 -392.6939 -392.6939 -5.2065939e-05 -7.7607419e-05 -9.8222885e-05 1.9632486e-05 -392.6939 0 1401400 -392.6939 -392.6939 -3.9050847e-09 7.26433e-09 1.5492533e-07 -1.7390491e-07 -392.6939 0 1401500 -392.6939 -392.6939 4.3709192e-09 9.4589562e-09 2.9014822e-09 7.523191e-10 -392.6939 0 1401533 -392.6939 -392.6939 8.2353585e-09 4.0633838e-09 9.4273761e-09 1.1215316e-08 -392.6939 0 Loop time of 0.680838 on 1 procs for 841 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 = -392.690371188 -392.693903618 -392.693903618 Force two-norm initial, final = 0.648793 1.8479e-11 Force max component initial, final = 0.619706 1.35204e-11 Final line search alpha, max atom move = 1 1.35204e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57651 | 0.57651 | 0.57651 | 0.0 | 84.68 Neigh | 0.02888 | 0.02888 | 0.02888 | 0.0 | 4.24 Comm | 0.018121 | 0.018121 | 0.018121 | 0.0 | 2.66 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.11 Other | | 0.0564 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401533 -392.75554 -392.75554 -199.35019 30.100852 -39.508313 -588.6431 -392.75554 0 1401600 -392.75987 -392.75987 -71.914709 -64.965493 -52.744265 -98.034368 -392.75987 0 1401700 -392.76005 -392.76005 3.1949946 3.4770552 -1.6609937 7.7689222 -392.76005 0 1401800 -392.76005 -392.76005 0.7399592 1.1918542 0.54289129 0.48513214 -392.76005 0 1401900 -392.76006 -392.76006 -0.019125706 0.026146115 -0.029054395 -0.054468839 -392.76006 0 1402000 -392.76006 -392.76006 -0.0049504415 0.018253226 0.012199908 -0.045304458 -392.76006 0 1402013 -392.76006 -392.76006 0.0012840971 0.0051876627 0.011080518 -0.012415889 -392.76006 0 Loop time of 0.737982 on 1 procs for 480 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 = -392.755541124 -392.76005525 -392.76005525 Force two-norm initial, final = 0.736861 2.15495e-05 Force max component initial, final = 0.709309 1.4963e-05 Final line search alpha, max atom move = 1 1.4963e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53253 | 0.53253 | 0.53253 | 0.0 | 72.16 Neigh | 0.066221 | 0.066221 | 0.066221 | 0.0 | 8.97 Comm | 0.028958 | 0.028958 | 0.028958 | 0.0 | 3.92 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.07 Other | | 0.1097 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402013 -392.82668 -392.82668 -217.2374 15.547024 -35.57434 -631.68489 -392.82668 0 1402100 -392.8317 -392.8317 -11.610511 23.294321 -58.087815 -0.038040205 -392.8317 0 1402200 -392.83174 -392.83174 0.095191217 -0.63783968 -0.43689327 1.3603066 -392.83174 0 1402300 -392.83174 -392.83174 -0.28019305 1.0216452 0.66147507 -2.5236994 -392.83174 0 1402400 -392.83174 -392.83174 0.0038329294 0.0040450839 0.0033551332 0.0040985711 -392.83174 0 1402500 -392.83174 -392.83174 4.8650939e-08 4.0016689e-07 4.6201297e-07 -7.1622704e-07 -392.83174 0 1402554 -392.83174 -392.83174 5.5001506e-08 5.7917733e-08 5.8187131e-08 4.8899656e-08 -392.83174 0 Loop time of 0.555689 on 1 procs for 541 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 = -392.826683847 -392.831744346 -392.831744346 Force two-norm initial, final = 0.788629 1.40449e-10 Force max component initial, final = 0.760887 7.00627e-11 Final line search alpha, max atom move = 1 7.00627e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39211 | 0.39211 | 0.39211 | 0.0 | 70.56 Neigh | 0.062778 | 0.062778 | 0.062778 | 0.0 | 11.30 Comm | 0.030018 | 0.030018 | 0.030018 | 0.0 | 5.40 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.10 Other | | 0.07014 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402554 -392.9003 -392.9003 -210.80043 14.051925 -22.010845 -624.44238 -392.9003 0 1402600 -392.90483 -392.90483 15.383379 27.124986 -0.09688404 19.122035 -392.90483 0 1402700 -392.90515 -392.90515 1.6315029 1.7967285 2.0005648 1.0972152 -392.90515 0 1402800 -392.90515 -392.90515 0.22568449 0.20090163 0.10283299 0.37331884 -392.90515 0 1402900 -392.90515 -392.90515 0.075590165 0.094462444 -0.0016199998 0.13392805 -392.90515 0 1403000 -392.90515 -392.90515 -0.0094850861 0.068364776 -0.19361019 0.096790154 -392.90515 0 1403100 -392.90515 -392.90515 0.00010541996 0.0001495051 -6.2947837e-05 0.00022970261 -392.90515 0 1403200 -392.90515 -392.90515 1.0118406e-05 1.2026575e-05 4.7577014e-06 1.3570942e-05 -392.90515 0 1403231 -392.90515 -392.90515 -8.8560588e-07 -2.8839427e-06 1.6045444e-06 -1.3774193e-06 -392.90515 0 Loop time of 0.515058 on 1 procs for 677 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.900296034 -392.90515076 -392.90515076 Force two-norm initial, final = 0.778785 5.76425e-09 Force max component initial, final = 0.751871 3.47055e-09 Final line search alpha, max atom move = 1 3.47055e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40367 | 0.40367 | 0.40367 | 0.0 | 78.37 Neigh | 0.036562 | 0.036562 | 0.036562 | 0.0 | 7.10 Comm | 0.018715 | 0.018715 | 0.018715 | 0.0 | 3.63 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.14 Other | | 0.05526 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403231 -392.97011 -392.97011 -178.4287 17.470683 4.1705196 -556.92732 -392.97011 0 1403300 -392.97387 -392.97387 16.995138 30.373748 14.013441 6.598224 -392.97387 0 1403400 -392.97394 -392.97394 0.84136287 -2.9169692 2.8767308 2.564327 -392.97394 0 1403500 -392.97395 -392.97395 -0.11717248 -0.22257738 -0.20253782 0.07359777 -392.97395 0 1403600 -392.97395 -392.97395 -0.10212443 -0.10435489 -0.09579506 -0.10622333 -392.97395 0 1403700 -392.97395 -392.97395 -0.0003456518 -0.00049686903 -0.00020783531 -0.00033225105 -392.97395 0 1403800 -392.97395 -392.97395 -1.6097314e-06 -7.7542648e-07 -2.0332115e-06 -2.0205561e-06 -392.97395 0 1403818 -392.97395 -392.97395 -2.5399709e-07 -6.6161694e-07 -2.0501017e-07 1.0463583e-07 -392.97395 0 Loop time of 0.571892 on 1 procs for 587 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.97010803 -392.973945971 -392.973945971 Force two-norm initial, final = 0.694995 1.51653e-09 Force max component initial, final = 0.670343 7.95981e-10 Final line search alpha, max atom move = 1 7.95981e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45509 | 0.45509 | 0.45509 | 0.0 | 79.58 Neigh | 0.03314 | 0.03314 | 0.03314 | 0.0 | 5.79 Comm | 0.015334 | 0.015334 | 0.015334 | 0.0 | 2.68 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.10 Other | | 0.06767 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403818 -393.02839 -393.02839 -136.59548 -1.280452 30.861612 -439.36759 -393.02839 0 1403900 -393.0308 -393.0308 -7.2553866 -21.407391 5.9599697 -6.3187382 -393.0308 0 1404000 -393.03081 -393.03081 -0.60067483 -0.5206612 -0.36369437 -0.91766892 -393.03081 0 1404100 -393.03081 -393.03081 -0.68106565 -1.0180504 -0.59870415 -0.42644244 -393.03081 0 1404200 -393.03081 -393.03081 -0.88882718 0.46418624 -1.4520037 -1.6786641 -393.03081 0 1404300 -393.03081 -393.03081 -0.0022281235 0.01414744 0.012473572 -0.033305382 -393.03081 0 1404400 -393.03081 -393.03081 -0.00095713939 -0.00080776934 -0.00074182567 -0.0013218232 -393.03081 0 1404500 -393.03081 -393.03081 -8.2157952e-05 -0.0002050886 1.5210826e-05 -5.6596085e-05 -393.03081 0 1404600 -393.03081 -393.03081 -6.8611197e-08 -2.1843503e-07 -2.0932436e-07 2.2192579e-07 -393.03081 0 1404700 -393.03081 -393.03081 9.0665813e-10 -4.0846146e-09 2.4103815e-10 6.5635508e-09 -393.03081 0 1404724 -393.03081 -393.03081 -1.0590706e-09 -1.1404909e-09 -3.2777659e-10 -1.7089444e-09 -393.03081 0 Loop time of 1.2133 on 1 procs for 906 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 = -393.028386593 -393.030813547 -393.030813547 Force two-norm initial, final = 0.550426 3.17176e-12 Force max component initial, final = 0.528699 2.05677e-12 Final line search alpha, max atom move = 1 2.05677e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0167 | 1.0167 | 1.0167 | 0.0 | 83.80 Neigh | 0.032414 | 0.032414 | 0.032414 | 0.0 | 2.67 Comm | 0.022262 | 0.022262 | 0.022262 | 0.0 | 1.83 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.07 Other | | 0.1409 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404724 -393.0691 -393.0691 -103.05279 -60.970057 46.409629 -294.59794 -393.0691 0 1404800 -393.07024 -393.07024 -0.37419887 -3.0506622 17.287392 -15.359327 -393.07024 0 1404900 -393.07026 -393.07026 -0.45078983 -1.1235899 -0.79699463 0.56821508 -393.07026 0 1405000 -393.07026 -393.07026 -0.22689736 -0.57463817 -0.77602387 0.66996997 -393.07026 0 1405100 -393.07026 -393.07026 -0.47553544 -0.67796376 -0.80370689 0.055064336 -393.07026 0 1405200 -393.07026 -393.07026 -0.0062027132 -0.0062547591 -0.0071449927 -0.0052083878 -393.07026 0 1405300 -393.07026 -393.07026 5.8415926e-05 7.6867058e-05 8.8459531e-05 9.921189e-06 -393.07026 0 1405400 -393.07026 -393.07026 -3.6492087e-06 -4.1455478e-06 -4.2585613e-06 -2.543517e-06 -393.07026 0 1405500 -393.07026 -393.07026 -4.343553e-09 -9.2108095e-09 -1.1372331e-08 7.5524819e-09 -393.07026 0 1405516 -393.07026 -393.07026 7.0801495e-09 1.2325583e-08 5.3509964e-09 3.5638687e-09 -393.07026 0 Loop time of 0.862714 on 1 procs for 792 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 = -393.069102337 -393.070257861 -393.070257861 Force two-norm initial, final = 0.381074 1.72241e-11 Force max component initial, final = 0.354427 1.48266e-11 Final line search alpha, max atom move = 1 1.48266e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7215 | 0.7215 | 0.7215 | 0.0 | 83.63 Neigh | 0.048223 | 0.048223 | 0.048223 | 0.0 | 5.59 Comm | 0.025634 | 0.025634 | 0.025634 | 0.0 | 2.97 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.09 Other | | 0.06641 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405516 -393.08939 -393.08939 -56.822508 -110.66806 69.302005 -129.10147 -393.08939 0 1405600 -393.08967 -393.08967 4.106742 1.3755057 7.4621504 3.48257 -393.08967 0 1405700 -393.08968 -393.08968 0.63654345 -0.019563969 1.1640781 0.76511618 -393.08968 0 1405800 -393.08968 -393.08968 -0.46987592 -0.97109085 -0.28415116 -0.15438573 -393.08968 0 1405900 -393.08968 -393.08968 -0.12958814 -0.0064201906 -0.47393825 0.09159402 -393.08968 0 1406000 -393.08968 -393.08968 -0.065343031 -0.086101622 -0.075504116 -0.034423355 -393.08968 0 1406048 -393.08968 -393.08968 0.0068100616 0.02100009 -0.0016819492 0.0011120441 -393.08968 0 Loop time of 0.408341 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.089390018 -393.089676385 -393.089676385 Force two-norm initial, final = 0.227235 2.73755e-05 Force max component initial, final = 0.155299 2.52625e-05 Final line search alpha, max atom move = 1 2.52625e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32883 | 0.32883 | 0.32883 | 0.0 | 80.53 Neigh | 0.019073 | 0.019073 | 0.019073 | 0.0 | 4.67 Comm | 0.014427 | 0.014427 | 0.014427 | 0.0 | 3.53 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.15 Other | | 0.04532 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406048 -393.08896 -393.08896 -4.563951 -142.48904 97.936294 30.860897 -393.08896 0 1406100 -393.08902 -393.08902 -0.046237468 -0.070732814 -0.045050523 -0.022929067 -393.08902 0 1406200 -393.08902 -393.08902 -0.11341307 -0.048891919 -0.077798394 -0.21354888 -393.08902 0 1406300 -393.08902 -393.08902 -0.19719613 -0.45486821 -0.20765673 0.070936546 -393.08902 0 1406400 -393.08902 -393.08902 -0.050339474 0.074366826 -0.013064818 -0.21232043 -393.08902 0 1406500 -393.08902 -393.08902 0.036772853 0.019014224 0.0083569585 0.082947376 -393.08902 0 1406600 -393.08902 -393.08902 0.00042992361 1.293712e-05 0.00083892827 0.00043790543 -393.08902 0 1406700 -393.08902 -393.08902 3.8678972e-05 2.7157431e-05 3.3117977e-05 5.5761509e-05 -393.08902 0 1406800 -393.08902 -393.08902 -5.3319544e-07 -5.4137078e-07 -5.4704927e-07 -5.1116628e-07 -393.08902 0 1406862 -393.08902 -393.08902 -6.0591464e-08 -6.8577251e-08 -5.5159512e-08 -5.8037628e-08 -393.08902 0 Loop time of 0.807769 on 1 procs for 814 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 = -393.088963591 -393.089016959 -393.089016959 Force two-norm initial, final = 0.211833 1.30475e-10 Force max component initial, final = 0.171391 8.25039e-11 Final line search alpha, max atom move = 1 8.25039e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6694 | 0.6694 | 0.6694 | 0.0 | 82.87 Neigh | 0.0039885 | 0.0039885 | 0.0039885 | 0.0 | 0.49 Comm | 0.018795 | 0.018795 | 0.018795 | 0.0 | 2.33 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.09 Other | | 0.1147 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406862 -393.07031 -393.07031 28.872649 -182.84149 118.73474 150.72469 -393.07031 0 1406900 -393.07062 -393.07062 1.7482766 -4.3100412 -0.16157253 9.7164434 -393.07062 0 1407000 -393.07064 -393.07064 1.8166949 2.7102085 -0.35847367 3.0983499 -393.07064 0 1407100 -393.07064 -393.07064 0.28885717 0.73670779 0.15542379 -0.025560084 -393.07064 0 1407200 -393.07064 -393.07064 0.31095295 -0.012849748 0.44433073 0.50137788 -393.07064 0 1407284 -393.07064 -393.07064 0.00098398864 0.0013020764 0.0020071397 -0.0003572501 -393.07064 0 Loop time of 0.353614 on 1 procs for 422 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 = -393.070312579 -393.070639655 -393.070639655 Force two-norm initial, final = 0.323116 4.53779e-06 Force max component initial, final = 0.219927 2.41389e-06 Final line search alpha, max atom move = 1 2.41389e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29077 | 0.29077 | 0.29077 | 0.0 | 82.23 Neigh | 0.018379 | 0.018379 | 0.018379 | 0.0 | 5.20 Comm | 0.010859 | 0.010859 | 0.010859 | 0.0 | 3.07 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.11 Other | | 0.03313 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407284 -393.03789 -393.03789 68.174964 -181.56545 137.63693 248.45341 -393.03789 0 1407300 -393.03863 -393.03863 -37.432408 -12.338165 -65.117143 -34.841915 -393.03863 0 1407400 -393.03873 -393.03873 2.818905 1.7425824 8.0232981 -1.3091657 -393.03873 0 1407500 -393.03873 -393.03873 0.11064289 -0.0033216923 0.33625705 -0.0010066796 -393.03873 0 1407600 -393.03873 -393.03873 0.25303134 0.76655326 0.0028827596 -0.010341993 -393.03873 0 1407700 -393.03873 -393.03873 0.0016651932 -0.0036009734 0.0010779359 0.007518617 -393.03873 0 1407800 -393.03873 -393.03873 2.8891132e-05 1.3984743e-05 5.0162192e-05 2.2526461e-05 -393.03873 0 1407834 -393.03873 -393.03873 -1.833291e-05 -9.9076034e-06 -2.2194476e-05 -2.2896651e-05 -393.03873 0 Loop time of 0.832506 on 1 procs for 550 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 = -393.03789247 -393.038728073 -393.038728073 Force two-norm initial, final = 0.415234 5.52969e-08 Force max component initial, final = 0.298858 2.75384e-08 Final line search alpha, max atom move = 1 2.75384e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66015 | 0.66015 | 0.66015 | 0.0 | 79.30 Neigh | 0.037477 | 0.037477 | 0.037477 | 0.0 | 4.50 Comm | 0.042046 | 0.042046 | 0.042046 | 0.0 | 5.05 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.07 Other | | 0.09211 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407834 -393.075 -393.075 -84.004824 -11.341418 20.285203 -260.95826 -393.075 0 1407900 -393.0759 -393.0759 8.9679426 7.8565479 0.50334727 18.543933 -393.0759 0 1408000 -393.07592 -393.07592 0.44094912 1.2938252 0.45351982 -0.42449762 -393.07592 0 1408100 -393.07592 -393.07592 0.078537391 0.14062113 0.54042806 -0.44543701 -393.07592 0 1408200 -393.07592 -393.07592 -0.13626806 -0.030086159 -0.066307461 -0.31241055 -393.07592 0 1408300 -393.07592 -393.07592 0.00019168364 0.0006312104 -0.00011045243 5.429294e-05 -393.07592 0 1408400 -393.07592 -393.07592 1.1548722e-05 1.226506e-05 1.2560359e-05 9.8207468e-06 -393.07592 0 1408500 -393.07592 -393.07592 4.3952513e-07 4.5387654e-07 4.7627336e-07 3.8842548e-07 -393.07592 0 1408585 -393.07592 -393.07592 -1.8598606e-08 4.2809992e-08 -1.1332586e-08 -8.7273225e-08 -393.07592 0 Loop time of 0.698195 on 1 procs for 751 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 = -393.075004959 -393.075918876 -393.075918876 Force two-norm initial, final = 0.328784 1.35775e-10 Force max component initial, final = 0.313929 1.05e-10 Final line search alpha, max atom move = 1 1.05e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59591 | 0.59591 | 0.59591 | 0.0 | 85.35 Neigh | 0.028143 | 0.028143 | 0.028143 | 0.0 | 4.03 Comm | 0.017576 | 0.017576 | 0.017576 | 0.0 | 2.52 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.10 Other | | 0.05573 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408585 -393.03883 -393.03883 89.712983 -173.31466 167.53957 274.91404 -393.03883 0 1408600 -393.03975 -393.03975 -20.204542 43.053092 -106.81065 3.1439308 -393.03975 0 1408700 -393.03984 -393.03984 21.977933 24.981391 16.236255 24.716152 -393.03984 0 1408800 -393.03985 -393.03985 0.29531312 0.02497122 0.31210226 0.54886587 -393.03985 0 1408900 -393.03985 -393.03985 0.1080085 0.058639154 0.3250799 -0.059693556 -393.03985 0 1409000 -393.03985 -393.03985 -0.016238569 -0.01244778 -0.019946495 -0.016321433 -393.03985 0 1409001 -393.03985 -393.03985 0.0013718707 -0.0011103333 0.0012042847 0.0040216607 -393.03985 0 Loop time of 0.536302 on 1 procs for 416 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 = -393.03882757 -393.039845359 -393.039845359 Force two-norm initial, final = 0.451045 1.17464e-05 Force max component initial, final = 0.33068 4.83693e-06 Final line search alpha, max atom move = 1 4.83693e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43843 | 0.43843 | 0.43843 | 0.0 | 81.75 Neigh | 0.031175 | 0.031175 | 0.031175 | 0.0 | 5.81 Comm | 0.0096657 | 0.0096657 | 0.0096657 | 0.0 | 1.80 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.016034 | 0.016034 | 0.016034 | 0.0 | 2.99 Other | | 0.0409 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409001 -392.99829 -392.99829 98.301129 -162.30994 153.00086 304.21246 -392.99829 0 1409100 -392.99949 -392.99949 -0.18148855 -0.043978142 1.6003111 -2.1007987 -392.99949 0 1409200 -392.99949 -392.99949 -0.12615068 -0.034044941 -0.28153357 -0.062873521 -392.99949 0 1409300 -392.99949 -392.99949 0.0049697113 0.0034547881 0.0074936925 0.0039606534 -392.99949 0 Loop time of 0.401114 on 1 procs for 299 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 = -392.998289055 -392.999487591 -392.999487591 Force two-norm initial, final = 0.466613 1.22049e-05 Force max component initial, final = 0.365965 9.01473e-06 Final line search alpha, max atom move = 1 9.01473e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32496 | 0.32496 | 0.32496 | 0.0 | 81.01 Neigh | 0.013202 | 0.013202 | 0.013202 | 0.0 | 3.29 Comm | 0.0076303 | 0.0076303 | 0.0076303 | 0.0 | 1.90 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.07 Other | | 0.05499 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13154 ave 13154 max 13154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13154 Ave neighs/atom = 113.397 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409300 -392.95912 -392.95912 106.83445 -109.56869 128.40915 301.6629 -392.95912 0 1409400 -392.96026 -392.96026 -0.96346427 0.26651156 -2.709421 -0.44748336 -392.96026 0 1409500 -392.96027 -392.96027 -0.32430674 -0.30360186 -0.23201268 -0.43730567 -392.96027 0 1409600 -392.96027 -392.96027 -0.1489756 -0.15648131 -0.41765786 0.12721237 -392.96027 0 1409700 -392.96027 -392.96027 0.025005479 0.044122014 0.04580056 -0.014906137 -392.96027 0 1409800 -392.96027 -392.96027 0.016573658 0.024455488 0.021405238 0.0038602478 -392.96027 0 1409900 -392.96027 -392.96027 0.022767651 -0.014137036 0.022827901 0.059612088 -392.96027 0 1410000 -392.96027 -392.96027 0.037043597 0.017435148 0.04309419 0.050601453 -392.96027 0 1410100 -392.96027 -392.96027 0.010940341 0.0017766955 0.01109133 0.019952998 -392.96027 0 1410200 -392.96027 -392.96027 0.00021315857 0.00022310794 -0.00038947175 0.00080583953 -392.96027 0 1410300 -392.96027 -392.96027 6.7455875e-06 -5.9323924e-05 2.6757451e-05 5.2803235e-05 -392.96027 0 1410376 -392.96027 -392.96027 8.6769963e-07 -8.7120867e-05 7.6983666e-05 1.2740301e-05 -392.96027 0 Loop time of 0.782986 on 1 procs for 1076 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.959115952 -392.960265361 -392.960265361 Force two-norm initial, final = 0.429415 1.41534e-07 Force max component initial, final = 0.362947 1.04854e-07 Final line search alpha, max atom move = 1 1.04854e-07 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63924 | 0.63924 | 0.63924 | 0.0 | 81.64 Neigh | 0.01719 | 0.01719 | 0.01719 | 0.0 | 2.20 Comm | 0.03575 | 0.03575 | 0.03575 | 0.0 | 4.57 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.13 Other | | 0.08964 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13159 ave 13159 max 13159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13159 Ave neighs/atom = 113.44 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410376 -392.92561 -392.92561 102.92283 -57.582045 104.30711 262.04341 -392.92561 0 1410400 -392.92642 -392.92642 -3.6481959 -2.7195502 -0.76173008 -7.4633073 -392.92642 0 1410500 -392.92649 -392.92649 -0.1289813 -0.2390028 -0.22760215 0.079661054 -392.92649 0 1410600 -392.92649 -392.92649 -0.85485033 0.49262917 -2.1043691 -0.95281103 -392.92649 0 1410700 -392.92649 -392.92649 -0.15451618 -0.083553016 -0.28352605 -0.09646946 -392.92649 0 1410800 -392.92649 -392.92649 5.0834725e-05 -0.0010066508 -5.7787498e-05 0.0012169425 -392.92649 0 1410900 -392.92649 -392.92649 1.7789352e-06 1.1296647e-05 4.6923375e-05 -5.2883217e-05 -392.92649 0 1410905 -392.92649 -392.92649 -6.5388823e-06 -4.7467031e-06 9.5773134e-06 -2.4447257e-05 -392.92649 0 Loop time of 0.754277 on 1 procs for 529 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 = -392.925607042 -392.926490753 -392.926490753 Force two-norm initial, final = 0.35908 4.54912e-08 Force max component initial, final = 0.315327 2.94171e-08 Final line search alpha, max atom move = 1 2.94171e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65724 | 0.65724 | 0.65724 | 0.0 | 87.14 Neigh | 0.03078 | 0.03078 | 0.03078 | 0.0 | 4.08 Comm | 0.02484 | 0.02484 | 0.02484 | 0.0 | 3.29 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.07 Other | | 0.04077 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410905 -392.89987 -392.89987 79.820274 -36.100359 76.00766 199.55352 -392.89987 0 1411000 -392.9004 -392.9004 2.4535921 2.4848515 2.3874874 2.4884374 -392.9004 0 1411100 -392.9004 -392.9004 0.017266259 -0.59112804 -0.16611652 0.80904334 -392.9004 0 1411200 -392.9004 -392.9004 0.051400977 0.085214598 0.013105958 0.055882376 -392.9004 0 1411300 -392.9004 -392.9004 -0.0011379549 0.00028116286 -8.3417842e-06 -0.0036866856 -392.9004 0 1411317 -392.9004 -392.9004 -2.7069182e-05 -3.1807865e-05 -2.5324987e-05 -2.4074694e-05 -392.9004 0 Loop time of 0.394709 on 1 procs for 412 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 = -392.899870898 -392.900399894 -392.900399894 Force two-norm initial, final = 0.270723 7.21263e-08 Force max component initial, final = 0.240167 3.82883e-08 Final line search alpha, max atom move = 1 3.82883e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3032 | 0.3032 | 0.3032 | 0.0 | 76.82 Neigh | 0.036516 | 0.036516 | 0.036516 | 0.0 | 9.25 Comm | 0.025437 | 0.025437 | 0.025437 | 0.0 | 6.44 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.09 Other | | 0.02914 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411317 -392.88265 -392.88265 52.282175 -23.154744 48.091113 131.91015 -392.88265 0 1411400 -392.88288 -392.88288 -0.36398194 4.2941181 -1.4229718 -3.9630922 -392.88288 0 1411500 -392.88288 -392.88288 0.26874895 0.10802791 0.4212807 0.27693823 -392.88288 0 1411600 -392.88288 -392.88288 0.54625132 0.24721734 0.45240156 0.93913505 -392.88288 0 1411700 -392.88288 -392.88288 0.039230387 0.27641789 -0.17400426 0.015277534 -392.88288 0 1411800 -392.88288 -392.88288 -0.0020803059 0.0030461507 0.010575626 -0.019862695 -392.88288 0 1411900 -392.88288 -392.88288 0.0020592495 0.00010739822 0.0034427935 0.0026275566 -392.88288 0 1412000 -392.88288 -392.88288 -0.00036492784 -0.00026982 -0.0006961424 -0.00012882112 -392.88288 0 1412100 -392.88288 -392.88288 4.0054381e-07 1.807907e-07 6.0336499e-07 4.1747575e-07 -392.88288 0 1412179 -392.88288 -392.88288 1.4281032e-09 2.2315525e-09 2.3511923e-09 -2.9843513e-10 -392.88288 0 Loop time of 0.705962 on 1 procs for 862 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 = -392.882648699 -392.882881702 -392.882881702 Force two-norm initial, final = 0.177868 6.0792e-12 Force max component initial, final = 0.158775 2.83023e-12 Final line search alpha, max atom move = 1 2.83023e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59561 | 0.59561 | 0.59561 | 0.0 | 84.37 Neigh | 0.0079103 | 0.0079103 | 0.0079103 | 0.0 | 1.12 Comm | 0.017194 | 0.017194 | 0.017194 | 0.0 | 2.44 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.11 Other | | 0.08434 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412179 -392.87409 -392.87409 21.65141 -16.341865 20.323576 60.972518 -392.87409 0 1412200 -392.87414 -392.87414 -10.696164 -3.5236311 -20.582603 -7.9822568 -392.87414 0 1412300 -392.87414 -392.87414 -0.46357471 -0.83977358 -0.36447628 -0.18647429 -392.87414 0 1412400 -392.87414 -392.87414 -0.5010009 -1.0562398 -0.31864454 -0.12811838 -392.87414 0 1412500 -392.87414 -392.87414 -0.26422834 -0.20256658 -0.49847204 -0.09164641 -392.87414 0 1412582 -392.87414 -392.87414 0.04766967 0.034721824 0.061416699 0.046870488 -392.87414 0 Loop time of 0.248124 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.874092829 -392.874141838 -392.874141838 Force two-norm initial, final = 0.0826218 0.000110948 Force max component initial, final = 0.0733963 7.39329e-05 Final line search alpha, max atom move = 1 7.39329e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20826 | 0.20826 | 0.20826 | 0.0 | 83.93 Neigh | 0.0055072 | 0.0055072 | 0.0055072 | 0.0 | 2.22 Comm | 0.0082381 | 0.0082381 | 0.0082381 | 0.0 | 3.32 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.14 Other | | 0.02569 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412582 -392.87408 -392.87408 -2.2496247 6.6259676 -6.7222645 -6.6525772 -392.87408 0 1412600 -392.87409 -392.87409 0.029381262 -0.33939292 -0.020913047 0.44844975 -392.87409 0 1412700 -392.87409 -392.87409 -0.15891558 0.32494854 -0.17253958 -0.62915569 -392.87409 0 1412800 -392.87409 -392.87409 0.017761854 0.046782392 0.022521595 -0.016018423 -392.87409 0 1412900 -392.87409 -392.87409 -0.0030882297 0.0042103037 -0.0048232569 -0.008651736 -392.87409 0 1412982 -392.87409 -392.87409 -5.7892705e-07 -3.4757002e-06 -3.1238521e-06 4.8627711e-06 -392.87409 0 Loop time of 0.489075 on 1 procs for 400 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 = -392.874078602 -392.874085964 -392.874085964 Force two-norm initial, final = 0.0167606 2.14985e-08 Force max component initial, final = 0.00809227 5.85381e-09 Final line search alpha, max atom move = 1 5.85381e-09 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41111 | 0.41111 | 0.41111 | 0.0 | 84.06 Neigh | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.24 Comm | 0.020533 | 0.020533 | 0.020533 | 0.0 | 4.20 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.07 Other | | 0.05583 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412982 -392.88279 -392.88279 -30.359206 18.851727 -33.827185 -76.102159 -392.88279 0 1413000 -392.88288 -392.88288 5.900836 17.300915 2.5018102 -2.100217 -392.88288 0 1413100 -392.8829 -392.8829 1.0568401 0.50851243 1.5605509 1.1014569 -392.8829 0 1413200 -392.8829 -392.8829 -0.10454841 0.59792775 -0.19210037 -0.71947262 -392.8829 0 1413300 -392.8829 -392.8829 -0.16613576 0.063775495 -0.085763247 -0.47641952 -392.8829 0 1413400 -392.8829 -392.8829 0.095479609 0.10689884 0.076653732 0.10288625 -392.8829 0 1413500 -392.8829 -392.8829 0.00047905384 0.00044909719 0.00065294088 0.00033512346 -392.8829 0 1413559 -392.8829 -392.8829 9.0101506e-06 -4.3444009e-05 0.0002839209 -0.00021344644 -392.8829 0 Loop time of 0.765464 on 1 procs for 577 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 = -392.882785897 -392.882896157 -392.882896157 Force two-norm initial, final = 0.10813 4.61072e-07 Force max component initial, final = 0.0916114 3.4177e-07 Final line search alpha, max atom move = 1 3.4177e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6317 | 0.6317 | 0.6317 | 0.0 | 82.53 Neigh | 0.0439 | 0.0439 | 0.0439 | 0.0 | 5.74 Comm | 0.037187 | 0.037187 | 0.037187 | 0.0 | 4.86 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.07 Other | | 0.05207 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413559 -392.90042 -392.90042 -58.01208 28.678221 -60.154741 -142.55972 -392.90042 0 1413600 -392.90075 -392.90075 -4.6890571 15.333055 -20.257444 -9.1427823 -392.90075 0 1413700 -392.90076 -392.90076 0.21935082 -0.26011711 0.18866407 0.7295055 -392.90076 0 1413800 -392.90077 -392.90077 0.010082318 0.018915002 0.020800446 -0.0094684935 -392.90077 0 1413900 -392.90077 -392.90077 -0.02228898 -0.010280678 -0.029563413 -0.02702285 -392.90077 0 1413970 -392.90077 -392.90077 9.2688364e-05 -5.2807537e-05 -0.00010113478 0.00043200741 -392.90077 0 Loop time of 0.558063 on 1 procs for 411 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 = -392.900417318 -392.900765123 -392.900765123 Force two-norm initial, final = 0.198163 5.53304e-07 Force max component initial, final = 0.171604 5.20033e-07 Final line search alpha, max atom move = 1 5.20033e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44138 | 0.44138 | 0.44138 | 0.0 | 79.09 Neigh | 0.030011 | 0.030011 | 0.030011 | 0.0 | 5.38 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 3.90 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.08 Other | | 0.06438 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413970 -392.92659 -392.92659 -81.29483 43.143695 -86.732957 -200.29523 -392.92659 0 1414000 -392.92719 -392.92719 5.1875176 -4.8817501 5.3577244 15.086578 -392.92719 0 1414100 -392.92725 -392.92725 -4.6043164 -3.9820784 0.53702009 -10.367891 -392.92725 0 1414200 -392.92726 -392.92726 -0.5812924 -0.19087264 -0.52513254 -1.027872 -392.92726 0 1414300 -392.92726 -392.92726 -0.4003112 -0.1678121 -0.75247637 -0.28064513 -392.92726 0 1414400 -392.92726 -392.92726 0.01304753 0.028895035 0.009176771 0.0010707838 -392.92726 0 1414500 -392.92726 -392.92726 0.00013684783 6.6144337e-05 0.00047135977 -0.00012696063 -392.92726 0 1414600 -392.92726 -392.92726 1.0368539e-06 1.6616091e-05 -5.3099653e-06 -8.1955636e-06 -392.92726 0 1414692 -392.92726 -392.92726 1.2288247e-07 1.3925691e-07 1.1902268e-07 1.1036781e-07 -392.92726 0 Loop time of 0.554385 on 1 procs for 722 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.926587457 -392.927255249 -392.927255249 Force two-norm initial, final = 0.279376 3.034e-10 Force max component initial, final = 0.241078 1.67575e-10 Final line search alpha, max atom move = 1 1.67575e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46072 | 0.46072 | 0.46072 | 0.0 | 83.10 Neigh | 0.017235 | 0.017235 | 0.017235 | 0.0 | 3.11 Comm | 0.017818 | 0.017818 | 0.017818 | 0.0 | 3.21 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.13 Other | | 0.05777 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414692 -392.95993 -392.95993 -89.900745 79.461481 -110.66377 -238.49995 -392.95993 0 1414700 -392.9606 -392.9606 -38.521831 8.7685707 -63.302002 -61.032061 -392.9606 0 1414800 -392.96086 -392.96086 -0.22948856 -6.0043919 8.5475866 -3.2316604 -392.96086 0 1414900 -392.96087 -392.96087 0.61684454 1.5048329 -0.23022183 0.57592254 -392.96087 0 1415000 -392.96087 -392.96087 0.018464437 0.16581837 -0.30056944 0.19014438 -392.96087 0 1415100 -392.96087 -392.96087 -7.0150472e-05 0.016695291 -0.004928543 -0.011977199 -392.96087 0 1415200 -392.96087 -392.96087 0.0010388464 0.00055202477 0.0010144625 0.001550052 -392.96087 0 1415225 -392.96087 -392.96087 -0.00040295289 -0.00065623606 1.1724492e-05 -0.00056434709 -392.96087 0 Loop time of 0.766928 on 1 procs for 533 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 = -392.959926305 -392.96086841 -392.96086841 Force two-norm initial, final = 0.343632 1.09825e-06 Force max component initial, final = 0.287022 7.89513e-07 Final line search alpha, max atom move = 1 7.89513e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6225 | 0.6225 | 0.6225 | 0.0 | 81.17 Neigh | 0.050097 | 0.050097 | 0.050097 | 0.0 | 6.53 Comm | 0.013255 | 0.013255 | 0.013255 | 0.0 | 1.73 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.08 Other | | 0.08037 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415225 -392.99707 -392.99707 -84.579978 134.68406 -134.79936 -253.62464 -392.99707 0 1415300 -392.99813 -392.99813 0.087778422 -2.2029672 5.9181629 -3.4518605 -392.99813 0 1415400 -392.99814 -392.99814 -0.11294809 0.22436165 -0.13409203 -0.4291139 -392.99814 0 1415500 -392.99814 -392.99814 0.046534615 -0.13609756 0.21067393 0.06502747 -392.99814 0 1415600 -392.99814 -392.99814 0.0033981064 0.0012882865 0.0010839949 0.0078220378 -392.99814 0 1415700 -392.99814 -392.99814 0.0010215189 -0.00011293138 -0.00048582067 0.0036633089 -392.99814 0 1415800 -392.99814 -392.99814 1.113118e-05 1.5574857e-05 5.9366481e-06 1.1882034e-05 -392.99814 0 1415900 -392.99814 -392.99814 3.6470884e-09 8.2578222e-09 -2.0255872e-09 4.7090303e-09 -392.99814 0 1415906 -392.99814 -392.99814 2.3882295e-09 -6.6289688e-09 9.5443471e-09 4.2493104e-09 -392.99814 0 Loop time of 0.563088 on 1 procs for 681 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 = -392.997071745 -392.998142742 -392.998142742 Force two-norm initial, final = 0.394404 1.84304e-11 Force max component initial, final = 0.305177 1.14842e-11 Final line search alpha, max atom move = 1 1.14842e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43874 | 0.43874 | 0.43874 | 0.0 | 77.92 Neigh | 0.055827 | 0.055827 | 0.055827 | 0.0 | 9.91 Comm | 0.016417 | 0.016417 | 0.016417 | 0.0 | 2.92 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.11 Other | | 0.05136 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415906 -393.033 -393.033 -83.323 163.11057 -155.71923 -257.36034 -393.033 0 1416000 -393.03406 -393.03406 2.45208 0.17707772 4.3846974 2.7944648 -393.03406 0 1416100 -393.03408 -393.03408 -0.52998949 -0.93202798 -0.87323982 0.21529933 -393.03408 0 1416200 -393.03408 -393.03408 0.037919743 0.34289994 -0.081893288 -0.14724743 -393.03408 0 1416300 -393.03408 -393.03408 -0.012645486 0.060824368 0.0044685583 -0.10322939 -393.03408 0 1416400 -393.03408 -393.03408 0.00020519321 -0.0004162031 0.00045958385 0.00057219888 -393.03408 0 1416415 -393.03408 -393.03408 0.00015617272 0.00013613199 0.00016799458 0.00016439158 -393.03408 0 Loop time of 0.384139 on 1 procs for 509 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 = -393.033004565 -393.034076238 -393.034076238 Force two-norm initial, final = 0.42297 3.74694e-07 Force max component initial, final = 0.309628 2.0212e-07 Final line search alpha, max atom move = 1 2.0212e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30415 | 0.30415 | 0.30415 | 0.0 | 79.18 Neigh | 0.026082 | 0.026082 | 0.026082 | 0.0 | 6.79 Comm | 0.013966 | 0.013966 | 0.013966 | 0.0 | 3.64 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.12 Other | | 0.03939 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416415 -393.06294 -393.06294 -72.756489 170.64308 -158.22008 -230.69246 -393.06294 0 1416500 -393.06375 -393.06375 -0.88082976 2.156232 -1.7164069 -3.0823144 -393.06375 0 1416600 -393.06377 -393.06377 -0.032933772 0.078299045 -0.04300871 -0.13409165 -393.06377 0 1416700 -393.06377 -393.06377 0.0029320976 -0.002088857 -0.0031645941 0.014049744 -393.06377 0 1416800 -393.06377 -393.06377 0.003044532 0.0085002895 0.0051012651 -0.0044679587 -393.06377 0 1416818 -393.06377 -393.06377 0.0035271745 0.0062112224 0.0023039753 0.0020663258 -393.06377 0 Loop time of 0.431831 on 1 procs for 403 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 = -393.062940855 -393.063767687 -393.063767687 Force two-norm initial, final = 0.402795 8.45237e-06 Force max component initial, final = 0.277506 7.46843e-06 Final line search alpha, max atom move = 1 7.46843e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34314 | 0.34314 | 0.34314 | 0.0 | 79.46 Neigh | 0.025103 | 0.025103 | 0.025103 | 0.0 | 5.81 Comm | 0.011828 | 0.011828 | 0.011828 | 0.0 | 2.74 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.10 Other | | 0.05125 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416818 -393.08142 -393.08142 -37.09913 184.58128 -146.44281 -149.43586 -393.08142 0 1416900 -393.08178 -393.08178 -0.67211953 2.5026682 -0.066312484 -4.4527143 -393.08178 0 1417000 -393.08179 -393.08179 -0.99422027 -1.175843 0.013142003 -1.8199598 -393.08179 0 1417100 -393.08179 -393.08179 -0.059497343 -0.063891455 0.006753636 -0.12135421 -393.08179 0 Loop time of 0.212094 on 1 procs for 282 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 = -393.081421225 -393.081788793 -393.081788793 Force two-norm initial, final = 0.339551 0.000182749 Force max component initial, final = 0.222011 0.000145977 Final line search alpha, max atom move = 1 0.000145977 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17081 | 0.17081 | 0.17081 | 0.0 | 80.54 Neigh | 0.01206 | 0.01206 | 0.01206 | 0.0 | 5.69 Comm | 0.0072219 | 0.0072219 | 0.0072219 | 0.0 | 3.41 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.13 Other | | 0.02168 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417100 -393.08369 -393.08369 -3.98479 155.45578 -130.02185 -37.388305 -393.08369 0 1417200 -393.08376 -393.08376 -0.096740792 -0.45882212 -0.14410902 0.31270876 -393.08376 0 1417300 -393.08376 -393.08376 0.071287475 0.091824046 -0.35562977 0.47766814 -393.08376 0 1417400 -393.08376 -393.08376 0.15913899 0.27639604 0.090987362 0.11003358 -393.08376 0 1417500 -393.08376 -393.08376 -0.00079094985 0.0059834287 -0.0088651449 0.00050886668 -393.08376 0 1417600 -393.08376 -393.08376 -1.5970452e-07 6.5543138e-07 8.9331074e-07 -2.0278557e-06 -393.08376 0 1417700 -393.08376 -393.08376 -4.5033649e-08 3.6189773e-09 8.8608159e-08 -2.2732808e-07 -393.08376 0 1417800 -393.08376 -393.08376 -1.8434569e-08 -4.371989e-08 -1.7545093e-08 5.9612762e-09 -393.08376 0 1417813 -393.08376 -393.08376 3.1002525e-09 6.6521766e-11 3.0643709e-09 6.169865e-09 -393.08376 0 Loop time of 0.598015 on 1 procs for 713 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.083694755 -393.083762478 -393.083762478 Force two-norm initial, final = 0.248351 8.66243e-12 Force max component initial, final = 0.186968 7.42081e-12 Final line search alpha, max atom move = 1 7.42081e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52264 | 0.52264 | 0.52264 | 0.0 | 87.40 Neigh | 0.0026362 | 0.0026362 | 0.0026362 | 0.0 | 0.44 Comm | 0.016226 | 0.016226 | 0.016226 | 0.0 | 2.71 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.12 Other | | 0.05568 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417813 -393.06683 -393.06683 46.049184 132.20741 -102.96372 108.90387 -393.06683 0 1417900 -393.0671 -393.0671 -2.8809824 -3.125776 -1.7484322 -3.7687391 -393.0671 0 1418000 -393.0671 -393.0671 -0.71198954 -0.89395131 -0.033766093 -1.2082512 -393.0671 0 1418100 -393.0671 -393.0671 -0.00016630296 -0.012201387 0.00076850275 0.010933976 -393.0671 0 1418200 -393.0671 -393.0671 0.0081914718 0.0073908338 0.008944474 0.0082391076 -393.0671 0 1418225 -393.0671 -393.0671 -0.029326116 -0.045043729 -0.016787631 -0.026146987 -393.0671 0 Loop time of 0.301081 on 1 procs for 412 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.06683093 -393.06709698 -393.06709698 Force two-norm initial, final = 0.245707 6.58863e-05 Force max component initial, final = 0.159005 5.41697e-05 Final line search alpha, max atom move = 1 5.41697e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2495 | 0.2495 | 0.2495 | 0.0 | 82.87 Neigh | 0.0084167 | 0.0084167 | 0.0084167 | 0.0 | 2.80 Comm | 0.0099597 | 0.0099597 | 0.0099597 | 0.0 | 3.31 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.13 Other | | 0.0327 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418225 -393.03011 -393.03011 96.923245 93.514014 -74.404013 271.65973 -393.03011 0 1418300 -393.03125 -393.03125 -4.7191819 -9.1566012 -1.638806 -3.3621384 -393.03125 0 1418400 -393.03127 -393.03127 -0.56713953 -0.82641153 -0.7617439 -0.11326316 -393.03127 0 1418500 -393.03127 -393.03127 -0.74429049 -0.7451191 -0.10225633 -1.385496 -393.03127 0 1418600 -393.03127 -393.03127 0.47163122 0.49263944 0.48770083 0.43455341 -393.03127 0 1418700 -393.03127 -393.03127 -0.013996935 -0.019500847 -0.015584915 -0.0069050414 -393.03127 0 1418800 -393.03127 -393.03127 -0.0045102631 -0.0084658328 -0.00021190906 -0.0048530474 -393.03127 0 1418900 -393.03127 -393.03127 -0.00043502506 -0.00061129791 -0.00022537344 -0.00046840384 -393.03127 0 1419000 -393.03127 -393.03127 -5.1320576e-08 6.6865952e-07 -6.9173608e-07 -1.3088517e-07 -393.03127 0 1419081 -393.03127 -393.03127 -6.0490424e-09 -3.1966923e-09 -9.7564245e-10 -1.3974792e-08 -393.03127 0 Loop time of 1.16029 on 1 procs for 856 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.030112327 -393.031274134 -393.031274134 Force two-norm initial, final = 0.373098 2.70382e-11 Force max component initial, final = 0.326747 1.68069e-11 Final line search alpha, max atom move = 1 1.68069e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99955 | 0.99955 | 0.99955 | 0.0 | 86.15 Neigh | 0.031632 | 0.031632 | 0.031632 | 0.0 | 2.73 Comm | 0.04922 | 0.04922 | 0.04922 | 0.0 | 4.24 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.07 Other | | 0.07897 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419081 -392.97567 -392.97567 136.11114 33.276247 -52.459311 427.51647 -392.97567 0 1419100 -392.97782 -392.97782 -15.710401 38.130948 -73.698522 -11.563628 -392.97782 0 1419200 -392.9782 -392.9782 -5.498472 -6.756215 -4.4948742 -5.2443268 -392.9782 0 1419300 -392.97821 -392.97821 -2.4698647 -2.7148095 -3.2122275 -1.4825571 -392.97821 0 1419400 -392.97821 -392.97821 0.27722344 0.37646873 0.77024534 -0.31504377 -392.97821 0 1419500 -392.97821 -392.97821 0.022334702 0.0093563751 0.075734254 -0.018086523 -392.97821 0 1419600 -392.97821 -392.97821 0.017859357 0.022978712 0.013208868 0.017390492 -392.97821 0 1419694 -392.97821 -392.97821 5.4041049e-05 4.3148823e-06 3.7530464e-05 0.0001202778 -392.97821 0 Loop time of 0.515495 on 1 procs for 613 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 = -392.975668446 -392.978214949 -392.978214949 Force two-norm initial, final = 0.543771 3.2835e-07 Force max component initial, final = 0.514284 1.44664e-07 Final line search alpha, max atom move = 1 1.44664e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42175 | 0.42175 | 0.42175 | 0.0 | 81.81 Neigh | 0.034444 | 0.034444 | 0.034444 | 0.0 | 6.68 Comm | 0.015355 | 0.015355 | 0.015355 | 0.0 | 2.98 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.11 Other | | 0.04329 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419694 -392.90849 -392.90849 179.88719 -1.7112986 -23.120791 564.49366 -392.90849 0 1419700 -392.91132 -392.91132 -2.2980567 -21.789248 -33.959635 48.854712 -392.91132 0 1419800 -392.91257 -392.91257 -1.7543756 -0.41313717 4.293623 -9.1436127 -392.91257 0 1419900 -392.91258 -392.91258 -0.10136002 -2.5358522 3.4220061 -1.190234 -392.91258 0 1420000 -392.91259 -392.91259 2.3200965 0.95417608 3.3178804 2.6882329 -392.91259 0 1420100 -392.91259 -392.91259 -0.08419166 -0.096716376 -0.050716054 -0.10514255 -392.91259 0 1420163 -392.91259 -392.91259 -0.00035302002 -0.0063696277 -0.00031734999 0.0056279176 -392.91259 0 Loop time of 0.383064 on 1 procs for 469 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 = -392.90849004 -392.912585998 -392.912585998 Force two-norm initial, final = 0.709243 1.19174e-05 Force max component initial, final = 0.679205 7.66764e-06 Final line search alpha, max atom move = 1 7.66764e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28897 | 0.28897 | 0.28897 | 0.0 | 75.44 Neigh | 0.032532 | 0.032532 | 0.032532 | 0.0 | 8.49 Comm | 0.012212 | 0.012212 | 0.012212 | 0.0 | 3.19 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.11 Other | | 0.04882 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420163 -392.83554 -392.83554 216.25053 -14.673093 7.5318716 655.89282 -392.83554 0 1420200 -392.84046 -392.84046 -10.787341 -37.463302 -23.443436 28.544716 -392.84046 0 1420300 -392.84079 -392.84079 -2.9655354 -1.9414511 -5.6465494 -1.3086057 -392.84079 0 1420400 -392.8408 -392.8408 -1.1870123 -3.4220313 -3.5595136 3.4205079 -392.8408 0 1420500 -392.8408 -392.8408 -0.33308629 -0.21433889 -0.32974076 -0.45517922 -392.8408 0 1420600 -392.8408 -392.8408 0.054629025 0.00094749577 -0.41003869 0.57297827 -392.8408 0 1420700 -392.8408 -392.8408 6.3893697e-05 -0.00085027159 0.00094222666 9.9726021e-05 -392.8408 0 1420800 -392.8408 -392.8408 0.0002832337 0.00032077286 0.0002945824 0.00023434584 -392.8408 0 1420886 -392.8408 -392.8408 6.4559187e-07 -9.3506087e-06 1.0700796e-05 5.8658818e-07 -392.8408 0 Loop time of 0.638521 on 1 procs for 723 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 = -392.835539656 -392.840797028 -392.840797028 Force two-norm initial, final = 0.822071 1.7235e-08 Force max component initial, final = 0.789405 1.28834e-08 Final line search alpha, max atom move = 1 1.28834e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52413 | 0.52413 | 0.52413 | 0.0 | 82.09 Neigh | 0.045263 | 0.045263 | 0.045263 | 0.0 | 7.09 Comm | 0.017181 | 0.017181 | 0.017181 | 0.0 | 2.69 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.10 Other | | 0.05116 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420886 -392.7633 -392.7633 234.3004 -19.32163 30.267404 691.95542 -392.7633 0 1420900 -392.76796 -392.76796 -64.585789 -99.439366 -116.81516 22.497162 -392.76796 0 1421000 -392.76893 -392.76893 1.3861972 -1.3214997 6.5629293 -1.0828381 -392.76893 0 1421100 -392.76896 -392.76896 0.65078657 -1.4561508 1.6365342 1.7719763 -392.76896 0 1421200 -392.76896 -392.76896 0.19566866 0.072849828 0.2835107 0.23064545 -392.76896 0 1421300 -392.76896 -392.76896 0.0010513094 0.0048309536 0.0021263379 -0.0038033634 -392.76896 0 1421400 -392.76896 -392.76896 -0.00094147329 0.0027574364 -0.0019242941 -0.0036575622 -392.76896 0 1421500 -392.76896 -392.76896 -2.6818785e-05 -2.7196854e-05 -3.3513801e-05 -1.97457e-05 -392.76896 0 1421593 -392.76896 -392.76896 -1.6739412e-08 -7.5776545e-07 7.3094607e-07 -2.3398859e-08 -392.76896 0 Loop time of 0.913895 on 1 procs for 707 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.763300578 -392.768961364 -392.768961364 Force two-norm initial, final = 0.867057 1.27306e-09 Force max component initial, final = 0.833104 9.12878e-10 Final line search alpha, max atom move = 1 9.12878e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73361 | 0.73361 | 0.73361 | 0.0 | 80.27 Neigh | 0.069844 | 0.069844 | 0.069844 | 0.0 | 7.64 Comm | 0.016576 | 0.016576 | 0.016576 | 0.0 | 1.81 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.07 Other | | 0.09311 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421593 -392.69604 -392.69604 227.4698 -30.45373 37.741207 675.12191 -392.69604 0 1421600 -392.69967 -392.69967 -16.512947 -14.242274 32.268227 -67.564794 -392.69967 0 1421700 -392.70131 -392.70131 -0.11953393 -1.8901232 0.70660792 0.82491355 -392.70131 0 1421800 -392.70132 -392.70132 -0.056712652 0.50770948 -0.085401716 -0.59244572 -392.70132 0 1421900 -392.70132 -392.70132 0.50847356 0.44912149 0.65478038 0.4215188 -392.70132 0 1422000 -392.70132 -392.70132 -0.22189458 -1.5525574 0.25300472 0.63386895 -392.70132 0 1422100 -392.70132 -392.70132 -0.0071203675 -0.047444807 0.024180671 0.0019030332 -392.70132 0 1422200 -392.70132 -392.70132 -4.3243575e-05 -0.00012208634 -7.2361105e-05 6.4716718e-05 -392.70132 0 1422300 -392.70132 -392.70132 8.7940644e-08 1.5672497e-06 -1.4112116e-06 1.0778385e-07 -392.70132 0 1422385 -392.70132 -392.70132 -6.7457926e-09 -5.5605677e-09 -1.5778964e-08 1.1021539e-09 -392.70132 0 Loop time of 1.02396 on 1 procs for 792 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 = -392.696044517 -392.701317016 -392.701317016 Force two-norm initial, final = 0.846317 2.14797e-11 Force max component initial, final = 0.813157 1.90117e-11 Final line search alpha, max atom move = 1 1.90117e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86681 | 0.86681 | 0.86681 | 0.0 | 84.65 Neigh | 0.043637 | 0.043637 | 0.043637 | 0.0 | 4.26 Comm | 0.017001 | 0.017001 | 0.017001 | 0.0 | 1.66 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.07 Other | | 0.09565 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 55 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422385 -392.63562 -392.63562 199.57684 -49.698042 30.622847 617.80571 -392.63562 0 1422400 -392.63939 -392.63939 -41.201759 -16.916756 -66.595265 -40.093257 -392.63939 0 1422500 -392.63996 -392.63996 6.4884015 0.9071566 8.792932 9.7651158 -392.63996 0 1422600 -392.63997 -392.63997 -0.40460503 -0.35382251 -0.43214981 -0.42784276 -392.63997 0 1422700 -392.63997 -392.63997 -0.0068173313 0.0077491866 0.010375583 -0.038576764 -392.63997 0 1422800 -392.63997 -392.63997 0.0042247695 0.0053444821 0.0050215908 0.0023082356 -392.63997 0 1422900 -392.63997 -392.63997 7.5223597e-08 1.6571711e-07 1.1842123e-07 -5.8467554e-08 -392.63997 0 1422996 -392.63997 -392.63997 -3.3337408e-09 -2.7093135e-09 -4.7943609e-09 -2.4975479e-09 -392.63997 0 Loop time of 0.81119 on 1 procs for 611 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 = -392.635623379 -392.63996934 -392.63996934 Force two-norm initial, final = 0.775568 1.50153e-11 Force max component initial, final = 0.744412 5.77866e-12 Final line search alpha, max atom move = 1 5.77866e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70364 | 0.70364 | 0.70364 | 0.0 | 86.74 Neigh | 0.03354 | 0.03354 | 0.03354 | 0.0 | 4.13 Comm | 0.013843 | 0.013843 | 0.013843 | 0.0 | 1.71 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.06 Other | | 0.05955 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422996 -392.58192 -392.58192 149.37508 -89.750987 15.965787 521.91043 -392.58192 0 1423000 -392.58265 -392.58265 -317.24722 -461.67004 -665.99235 175.92074 -392.58265 0 1423100 -392.585 -392.585 -10.61801 -4.1570415 -16.636997 -11.05999 -392.585 0 1423200 -392.58501 -392.58501 -0.32797826 -1.7948522 1.0553597 -0.24444228 -392.58501 0 1423300 -392.58501 -392.58501 0.40891108 -0.21123616 0.91639469 0.52157471 -392.58501 0 1423400 -392.58501 -392.58501 -0.0082004642 -0.029197 -0.0003833347 0.0049789416 -392.58501 0 1423500 -392.58501 -392.58501 -0.00022794034 -0.0045412488 0.0031842416 0.00067318614 -392.58501 0 1423600 -392.58501 -392.58501 -1.1595647e-05 -6.7611053e-06 -5.3370985e-07 -2.7492125e-05 -392.58501 0 1423700 -392.58501 -392.58501 1.9103952e-10 -4.4496865e-08 1.2387376e-07 -7.8803781e-08 -392.58501 0 1423781 -392.58501 -392.58501 4.3367901e-09 6.8588398e-09 -5.8643681e-10 6.7379672e-09 -392.58501 0 Loop time of 0.829796 on 1 procs for 785 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 = -392.581922282 -392.585009213 -392.585009213 Force two-norm initial, final = 0.662174 1.20729e-11 Force max component initial, final = 0.629082 8.2708e-12 Final line search alpha, max atom move = 1 8.2708e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64035 | 0.64035 | 0.64035 | 0.0 | 77.17 Neigh | 0.057792 | 0.057792 | 0.057792 | 0.0 | 6.96 Comm | 0.051269 | 0.051269 | 0.051269 | 0.0 | 6.18 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.09 Other | | 0.07952 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423781 -392.53396 -392.53396 116.96688 -90.479252 12.511718 428.86818 -392.53396 0 1423800 -392.53585 -392.53585 -11.333539 -9.433439 1.3538091 -25.920986 -392.53585 0 1423900 -392.53609 -392.53609 0.016158842 -2.2291843 2.3002467 -0.022585919 -392.53609 0 1424000 -392.53609 -392.53609 0.032359476 -0.41216824 0.31686121 0.19238545 -392.53609 0 1424100 -392.5361 -392.5361 0.1960457 0.2864203 0.30318197 -0.0014651666 -392.5361 0 1424200 -392.5361 -392.5361 0.016655213 0.012420815 0.022343241 0.015201582 -392.5361 0 1424237 -392.5361 -392.5361 -0.0078608971 -0.0086189072 -0.0055983475 -0.0093654368 -392.5361 0 Loop time of 0.588325 on 1 procs for 456 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.533957681 -392.536095013 -392.536095013 Force two-norm initial, final = 0.548721 1.68225e-05 Force max component initial, final = 0.517069 1.12904e-05 Final line search alpha, max atom move = 1 1.12904e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47416 | 0.47416 | 0.47416 | 0.0 | 80.60 Neigh | 0.043562 | 0.043562 | 0.043562 | 0.0 | 7.40 Comm | 0.010156 | 0.010156 | 0.010156 | 0.0 | 1.73 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.06 Other | | 0.05997 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424237 -392.49322 -392.49322 106.81969 -46.022231 10.038138 356.44316 -392.49322 0 1424300 -392.49471 -392.49471 -8.9373692 -10.662046 -7.2091607 -8.9409004 -392.49471 0 1424400 -392.49473 -392.49473 -0.2575995 0.75644053 -0.90442768 -0.62481135 -392.49473 0 1424500 -392.49473 -392.49473 -0.10008184 0.21631684 -0.23867443 -0.27788794 -392.49473 0 1424600 -392.49473 -392.49473 -0.0068434576 -0.10451331 -0.033876781 0.11785971 -392.49473 0 1424700 -392.49473 -392.49473 -0.00012226626 -9.624152e-05 -8.2748092e-05 -0.00018780917 -392.49473 0 1424800 -392.49473 -392.49473 -1.3309968e-09 5.6319669e-07 -2.4402301e-07 -3.2316666e-07 -392.49473 0 1424900 -392.49473 -392.49473 1.4371132e-08 1.2374249e-08 -6.3269175e-08 9.4008321e-08 -392.49473 0 1424980 -392.49473 -392.49473 3.8979488e-09 3.2901623e-09 4.0176008e-09 4.3860832e-09 -392.49473 0 Loop time of 0.907877 on 1 procs for 743 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.493217684 -392.494728946 -392.494728946 Force two-norm initial, final = 0.450749 1.01148e-11 Force max component initial, final = 0.42984 5.28896e-12 Final line search alpha, max atom move = 1 5.28896e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74232 | 0.74232 | 0.74232 | 0.0 | 81.76 Neigh | 0.044621 | 0.044621 | 0.044621 | 0.0 | 4.91 Comm | 0.037501 | 0.037501 | 0.037501 | 0.0 | 4.13 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.08 Other | | 0.0826 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424980 -392.46171 -392.46171 93.864136 -7.8233207 7.1083939 282.30733 -392.46171 0 1425000 -392.46255 -392.46255 -72.738581 -119.3461 -35.766724 -63.102916 -392.46255 0 1425100 -392.46268 -392.46268 -3.3184268 -2.8069072 -4.0377212 -3.110652 -392.46268 0 1425200 -392.46268 -392.46268 0.038683237 0.072272533 -0.027180908 0.070958087 -392.46268 0 1425300 -392.46268 -392.46268 0.039491575 0.043022962 0.0095972301 0.065854534 -392.46268 0 1425400 -392.46268 -392.46268 0.00027590087 0.0002958082 0.00031208135 0.00021981305 -392.46268 0 1425500 -392.46268 -392.46268 1.8660016e-09 -7.7673697e-08 1.7818553e-07 -9.4913825e-08 -392.46268 0 1425589 -392.46268 -392.46268 -4.3011453e-09 1.7716821e-08 -4.1077104e-09 -2.6512546e-08 -392.46268 0 Loop time of 0.507657 on 1 procs for 609 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 = -392.461714148 -392.462678161 -392.462678161 Force two-norm initial, final = 0.354352 4.1005e-11 Force max component initial, final = 0.340506 3.19776e-11 Final line search alpha, max atom move = 1 3.19776e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42297 | 0.42297 | 0.42297 | 0.0 | 83.32 Neigh | 0.016038 | 0.016038 | 0.016038 | 0.0 | 3.16 Comm | 0.013706 | 0.013706 | 0.013706 | 0.0 | 2.70 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.10 Other | | 0.05433 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425589 -392.44032 -392.44032 71.198403 7.7704939 4.7477841 201.07693 -392.44032 0 1425600 -392.44073 -392.44073 11.438998 18.099628 -1.7700749 17.987441 -392.44073 0 1425700 -392.44081 -392.44081 -0.60425891 -0.47589818 -0.68963592 -0.64724262 -392.44081 0 1425800 -392.44081 -392.44081 0.014860883 0.00031366894 0.0043130673 0.039955914 -392.44081 0 1425900 -392.44081 -392.44081 -0.00038453967 0.00014739757 -0.0015022699 0.00020125332 -392.44081 0 1426000 -392.44081 -392.44081 -1.7088825e-06 -5.6529264e-07 -6.5311183e-07 -3.908243e-06 -392.44081 0 1426046 -392.44081 -392.44081 3.9578648e-08 4.7977347e-08 8.2611276e-08 -1.1852679e-08 -392.44081 0 Loop time of 0.374627 on 1 procs for 457 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 = -392.440316219 -392.440809088 -392.440809088 Force two-norm initial, final = 0.252258 1.20147e-10 Force max component initial, final = 0.242573 9.96738e-11 Final line search alpha, max atom move = 1 9.96738e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30223 | 0.30223 | 0.30223 | 0.0 | 80.67 Neigh | 0.027468 | 0.027468 | 0.027468 | 0.0 | 7.33 Comm | 0.011095 | 0.011095 | 0.011095 | 0.0 | 2.96 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.11 Other | | 0.03331 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13135 ave 13135 max 13135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13135 Ave neighs/atom = 113.233 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426046 -392.42888 -392.42888 39.072248 1.7848861 1.934314 113.49754 -392.42888 0 1426100 -392.42904 -392.42904 5.0741995 22.836566 -6.2726361 -1.341331 -392.42904 0 1426200 -392.42904 -392.42904 0.42039726 0.023363143 0.650773 0.58705563 -392.42904 0 1426300 -392.42904 -392.42904 0.17304352 0.30454103 0.10605997 0.10852957 -392.42904 0 1426400 -392.42904 -392.42904 -0.0057455747 -0.0031878921 -0.0057672939 -0.008281538 -392.42904 0 1426500 -392.42904 -392.42904 -0.00018903345 0.00040355674 -0.0011057693 0.00013511218 -392.42904 0 1426600 -392.42904 -392.42904 2.6872164e-07 6.9462337e-07 1.4850374e-06 -1.3734959e-06 -392.42904 0 1426648 -392.42904 -392.42904 -1.4879966e-08 1.8126218e-07 8.173288e-08 -3.0763496e-07 -392.42904 0 Loop time of 0.609154 on 1 procs for 602 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 = -392.428884544 -392.429041431 -392.429041431 Force two-norm initial, final = 0.142077 4.58766e-10 Force max component initial, final = 0.136938 3.71169e-10 Final line search alpha, max atom move = 1 3.71169e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50858 | 0.50858 | 0.50858 | 0.0 | 83.49 Neigh | 0.0094354 | 0.0094354 | 0.0094354 | 0.0 | 1.55 Comm | 0.01299 | 0.01299 | 0.01299 | 0.0 | 2.13 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.10 Other | | 0.07746 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13123 ave 13123 max 13123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13123 Ave neighs/atom = 113.129 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426648 -392.42685 -392.42685 8.3999254 -0.073637592 -1.8608108 27.134225 -392.42685 0 1426700 -392.42686 -392.42686 0.49909747 0.023984069 -0.16929592 1.6426043 -392.42686 0 1426800 -392.42686 -392.42686 -0.0074986393 -0.033726856 0.076753907 -0.065522969 -392.42686 0 1426900 -392.42686 -392.42686 0.003811985 0.003365337 0.00045656474 0.0076140531 -392.42686 0 1427000 -392.42686 -392.42686 -0.00016429984 -0.00062755458 -0.00034137905 0.00047603412 -392.42686 0 1427100 -392.42686 -392.42686 5.6615169e-09 6.9912522e-07 1.4078582e-07 -8.2292649e-07 -392.42686 0 1427155 -392.42686 -392.42686 -7.0078239e-09 2.3430293e-08 -6.0165601e-08 1.5711836e-08 -392.42686 0 Loop time of 0.333306 on 1 procs for 507 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.426852573 -392.426864486 -392.426864486 Force two-norm initial, final = 0.0343418 9.72017e-11 Force max component initial, final = 0.0327408 7.25988e-11 Final line search alpha, max atom move = 1 7.25988e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28198 | 0.28198 | 0.28198 | 0.0 | 84.60 Neigh | 0.0027127 | 0.0027127 | 0.0027127 | 0.0 | 0.81 Comm | 0.011136 | 0.011136 | 0.011136 | 0.0 | 3.34 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.13 Other | | 0.03694 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13108 ave 13108 max 13108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13108 Ave neighs/atom = 113 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427155 -392.43413 -392.43413 -18.755479 6.8891784 -6.015658 -57.139956 -392.43413 0 1427200 -392.43418 -392.43418 -5.4535325 -8.3494673 -3.2375297 -4.7736006 -392.43418 0 1427300 -392.43419 -392.43419 -0.39250578 -1.3719313 -0.26927927 0.46369321 -392.43419 0 1427400 -392.43419 -392.43419 -0.0053167253 -0.017433459 -0.0054514151 0.0069346986 -392.43419 0 1427485 -392.43419 -392.43419 0.0082371587 0.0079264968 0.00017344869 0.01661153 -392.43419 0 Loop time of 0.216611 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 = -392.434127654 -392.434185121 -392.434185121 Force two-norm initial, final = 0.0736913 2.4096e-05 Force max component initial, final = 0.0689476 2.00442e-05 Final line search alpha, max atom move = 1 2.00442e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17999 | 0.17999 | 0.17999 | 0.0 | 83.09 Neigh | 0.0059206 | 0.0059206 | 0.0059206 | 0.0 | 2.73 Comm | 0.0073049 | 0.0073049 | 0.0073049 | 0.0 | 3.37 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.13 Other | | 0.02306 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13105 ave 13105 max 13105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13105 Ave neighs/atom = 112.974 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427485 -392.45119 -392.45119 -53.219079 -3.0814921 -9.6090314 -146.96671 -392.45119 0 1427500 -392.45147 -392.45147 -6.7897953 -5.8443348 16.338875 -30.863926 -392.45147 0 1427600 -392.4515 -392.4515 0.14657615 1.8798001 -0.78968355 -0.65038815 -392.4515 0 1427700 -392.4515 -392.4515 -0.053301218 0.0326933 -0.22844985 0.035852896 -392.4515 0 1427800 -392.4515 -392.4515 0.031096297 -0.032394509 0.025085386 0.10059801 -392.4515 0 1427900 -392.4515 -392.4515 -0.0001184245 -0.0014452205 0.00047132518 0.00061862184 -392.4515 0 1428000 -392.4515 -392.4515 0.00098441925 0.00076561299 0.00099817976 0.001189465 -392.4515 0 1428100 -392.4515 -392.4515 1.2273981e-06 2.1981407e-06 1.6666586e-06 -1.8260489e-07 -392.4515 0 1428200 -392.4515 -392.4515 1.8779657e-08 3.2985597e-08 3.1062963e-08 -7.7095886e-09 -392.4515 0 1428293 -392.4515 -392.4515 -4.0587145e-09 -4.3524323e-09 -3.6073546e-09 -4.2163566e-09 -392.4515 0 Loop time of 0.768451 on 1 procs for 808 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 = -392.45119484 -392.451500641 -392.451500641 Force two-norm initial, final = 0.185428 1.06002e-11 Force max component initial, final = 0.177329 5.25104e-12 Final line search alpha, max atom move = 1 5.25104e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60718 | 0.60718 | 0.60718 | 0.0 | 79.01 Neigh | 0.011588 | 0.011588 | 0.011588 | 0.0 | 1.51 Comm | 0.017897 | 0.017897 | 0.017897 | 0.0 | 2.33 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.10 Other | | 0.1309 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13113 ave 13113 max 13113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13113 Ave neighs/atom = 113.043 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428293 -392.47854 -392.47854 -81.620468 0.44606886 -12.504392 -232.80308 -392.47854 0 1428300 -392.47907 -392.47907 -6.1045157 -0.38389794 -16.589185 -1.3404637 -392.47907 0 1428400 -392.47927 -392.47927 -2.7798422 5.2950061 -9.6996114 -3.9349211 -392.47927 0 1428500 -392.47927 -392.47927 -0.4787606 -0.13122664 -0.64647292 -0.65858225 -392.47927 0 1428600 -392.47927 -392.47927 -0.091831295 -0.14639133 -0.097101728 -0.032000822 -392.47927 0 1428700 -392.47927 -392.47927 0.013736502 -0.0048955501 -0.12767205 0.1737771 -392.47927 0 1428800 -392.47927 -392.47927 0.002389659 -0.0021522847 0.0057776833 0.0035435783 -392.47927 0 1428900 -392.47927 -392.47927 0.00021610377 0.00041536824 7.525649e-05 0.00015768657 -392.47927 0 1429000 -392.47927 -392.47927 8.4931332e-09 -7.2702548e-07 7.9337237e-07 -4.0867497e-08 -392.47927 0 1429061 -392.47927 -392.47927 -3.3968311e-09 -4.3071203e-08 -2.031217e-08 5.3192879e-08 -392.47927 0 Loop time of 0.81188 on 1 procs for 768 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.478541813 -392.479271901 -392.479271901 Force two-norm initial, final = 0.292667 9.26944e-11 Force max component initial, final = 0.280869 6.41759e-11 Final line search alpha, max atom move = 1 6.41759e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64574 | 0.64574 | 0.64574 | 0.0 | 79.54 Neigh | 0.046194 | 0.046194 | 0.046194 | 0.0 | 5.69 Comm | 0.016454 | 0.016454 | 0.016454 | 0.0 | 2.03 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.08 Other | | 0.1027 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13122 ave 13122 max 13122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13122 Ave neighs/atom = 113.121 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429061 -392.51592 -392.51592 -99.570424 26.523051 -15.34154 -309.89278 -392.51592 0 1429100 -392.51713 -392.51713 1.6917552 20.516156 -22.928896 7.4880059 -392.51713 0 1429200 -392.51718 -392.51718 4.3465753 7.737874 -5.226336 10.528188 -392.51718 0 1429300 -392.51718 -392.51718 -0.055810699 0.19568896 -0.83355355 0.4704325 -392.51718 0 1429400 -392.51718 -392.51718 -0.011852172 -0.25459309 -0.14714203 0.3661786 -392.51718 0 1429500 -392.51718 -392.51718 -0.0006726291 -0.0044751002 0.0022639713 0.00019324161 -392.51718 0 1429600 -392.51718 -392.51718 0.00024341109 -0.00029828631 -0.00016656721 0.0011950868 -392.51718 0 1429700 -392.51718 -392.51718 9.6379242e-05 0.00013208182 6.7784425e-05 8.927148e-05 -392.51718 0 1429800 -392.51718 -392.51718 -7.0213644e-09 1.0138109e-07 1.0833214e-07 -2.3077732e-07 -392.51718 0 1429854 -392.51718 -392.51718 2.2893728e-08 3.4404685e-08 5.1224387e-09 2.915406e-08 -392.51718 0 Loop time of 0.914469 on 1 procs for 793 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 = -392.515923495 -392.517182802 -392.517182802 Force two-norm initial, final = 0.390247 5.89068e-11 Force max component initial, final = 0.373813 4.14908e-11 Final line search alpha, max atom move = 1 4.14908e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72713 | 0.72713 | 0.72713 | 0.0 | 79.51 Neigh | 0.065466 | 0.065466 | 0.065466 | 0.0 | 7.16 Comm | 0.019082 | 0.019082 | 0.019082 | 0.0 | 2.09 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.08 Other | | 0.1019 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 113.259 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429854 -392.56206 -392.56206 -107.69843 70.196477 -17.237334 -376.05444 -392.56206 0 1429900 -392.56379 -392.56379 7.3567075 11.693824 41.897746 -31.521448 -392.56379 0 1430000 -392.56389 -392.56389 -0.45612702 -1.0001001 -0.76607221 0.39779125 -392.56389 0 1430100 -392.56389 -392.56389 -0.14261948 -1.2249937 -0.43579227 1.2329275 -392.56389 0 1430200 -392.56389 -392.56389 -0.01068393 -0.0028193607 0.020968775 -0.050201205 -392.56389 0 1430300 -392.56389 -392.56389 3.7995904e-05 3.9392163e-05 3.7728001e-05 3.6867547e-05 -392.56389 0 1430400 -392.56389 -392.56389 1.4641839e-08 -2.6259144e-07 2.0621864e-07 1.0029832e-07 -392.56389 0 1430449 -392.56389 -392.56389 3.7464058e-09 2.6695516e-09 5.2831456e-09 3.2865201e-09 -392.56389 0 Loop time of 0.4071 on 1 procs for 595 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 = -392.562059227 -392.563888491 -392.563888491 Force two-norm initial, final = 0.478947 8.81001e-12 Force max component initial, final = 0.453532 6.37047e-12 Final line search alpha, max atom move = 1 6.37047e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3175 | 0.3175 | 0.3175 | 0.0 | 77.99 Neigh | 0.033336 | 0.033336 | 0.033336 | 0.0 | 8.19 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 3.60 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.13 Other | | 0.04099 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13142 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13142 Ave neighs/atom = 113.293 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430449 -392.61504 -392.61504 -117.77864 100.91546 -16.86041 -437.39096 -392.61504 0 1430500 -392.61745 -392.61745 -30.154963 -48.540777 -10.968096 -30.956015 -392.61745 0 1430600 -392.61753 -392.61753 0.23704636 0.35597463 0.34011324 0.015051217 -392.61753 0 1430700 -392.61753 -392.61753 -0.0054056141 0.011811802 0.018502477 -0.046531121 -392.61753 0 1430800 -392.61753 -392.61753 -0.004699397 -0.0039011975 -0.0095130336 -0.00068395994 -392.61753 0 1430900 -392.61753 -392.61753 -0.00013667524 -0.00014762581 -0.00014679051 -0.00011560942 -392.61753 0 1431000 -392.61753 -392.61753 1.7294218e-07 2.4633256e-07 3.3444901e-07 -6.1955036e-08 -392.61753 0 1431100 -392.61753 -392.61753 -3.6092607e-10 3.5314359e-11 7.4949674e-10 -1.8675893e-09 -392.61753 0 1431106 -392.61753 -392.61753 -3.1613929e-09 -2.8968948e-09 -5.3096546e-09 -1.2776292e-09 -392.61753 0 Loop time of 0.437664 on 1 procs for 657 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.615044604 -392.617526903 -392.617526903 Force two-norm initial, final = 0.561066 7.81789e-12 Force max component initial, final = 0.527393 6.401e-12 Final line search alpha, max atom move = 1 6.401e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34884 | 0.34884 | 0.34884 | 0.0 | 79.71 Neigh | 0.021329 | 0.021329 | 0.021329 | 0.0 | 4.87 Comm | 0.014744 | 0.014744 | 0.014744 | 0.0 | 3.37 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.13 Other | | 0.05204 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431106 -392.67405 -392.67405 -158.32942 66.494731 -22.50666 -518.97634 -392.67405 0 1431200 -392.67754 -392.67754 -16.852225 -25.646048 2.390713 -27.301339 -392.67754 0 1431300 -392.67758 -392.67758 -0.35435344 -0.42075005 0.024243951 -0.66655423 -392.67758 0 1431400 -392.67758 -392.67758 -0.094738508 -0.11336776 -0.52426663 0.35341886 -392.67758 0 1431500 -392.67758 -392.67758 -0.17281914 -0.30582991 -0.16277668 -0.049850815 -392.67758 0 1431600 -392.67758 -392.67758 -0.050279239 0.00054415283 -0.045184026 -0.10619784 -392.67758 0 1431700 -392.67758 -392.67758 -0.0018875059 -0.00042229147 -0.0073633771 0.002123151 -392.67758 0 1431800 -392.67758 -392.67758 -0.00041377601 -0.00012851577 0.0028473411 -0.0039601534 -392.67758 0 1431859 -392.67758 -392.67758 -0.00091859715 -0.0015191367 -0.00031638926 -0.00092026551 -392.67758 0 Loop time of 0.751925 on 1 procs for 753 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 = -392.674051062 -392.677581321 -392.677581321 Force two-norm initial, final = 0.654095 2.1875e-06 Force max component initial, final = 0.625619 1.83043e-06 Final line search alpha, max atom move = 1 1.83043e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64155 | 0.64155 | 0.64155 | 0.0 | 85.32 Neigh | 0.03127 | 0.03127 | 0.03127 | 0.0 | 4.16 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 3.42 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.05249 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431859 -392.74008 -392.74008 -202.56845 30.288428 -35.902165 -602.09162 -392.74008 0 1431900 -392.74444 -392.74444 -32.079516 -2.0411737 -64.941117 -29.256258 -392.74444 0 1432000 -392.74476 -392.74476 -2.0159862 -0.75329406 0.094095528 -5.3887599 -392.74476 0 1432100 -392.74477 -392.74477 1.2465404 1.967921 0.26137907 1.5103211 -392.74477 0 1432200 -392.74477 -392.74477 1.4165175 2.4603722 1.3840291 0.40515126 -392.74477 0 1432300 -392.74477 -392.74477 0.18411263 0.079367091 0.16919294 0.30377786 -392.74477 0 1432400 -392.74478 -392.74478 0.016012601 0.041435289 -0.0073354107 0.013937924 -392.74478 0 1432500 -392.74478 -392.74478 0.017581331 -0.0031712539 0.028877489 0.027037757 -392.74478 0 1432600 -392.74478 -392.74478 0.001027293 0.0018250092 0.0015962266 -0.00033935679 -392.74478 0 1432700 -392.74478 -392.74478 -4.9727e-06 -5.0857943e-06 -4.7379675e-06 -5.0943382e-06 -392.74478 0 1432776 -392.74478 -392.74478 9.1350232e-09 2.4313275e-09 -4.2846889e-09 2.9258431e-08 -392.74478 0 Loop time of 1.03606 on 1 procs for 917 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.740079287 -392.744775028 -392.744775028 Force two-norm initial, final = 0.753192 4.128e-11 Force max component initial, final = 0.725587 3.52642e-11 Final line search alpha, max atom move = 1 3.52642e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84927 | 0.84927 | 0.84927 | 0.0 | 81.97 Neigh | 0.035323 | 0.035323 | 0.035323 | 0.0 | 3.41 Comm | 0.049114 | 0.049114 | 0.049114 | 0.0 | 4.74 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.08 Other | | 0.1014 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13149 ave 13149 max 13149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13149 Ave neighs/atom = 113.353 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432776 -392.81288 -392.81288 -226.68193 10.206424 -35.786453 -654.46575 -392.81288 0 1432800 -392.81774 -392.81774 24.913757 42.040325 28.956654 3.7442927 -392.81774 0 1432900 -392.81829 -392.81829 -3.8769061 0.46237808 -8.0205147 -4.0725816 -392.81829 0 1433000 -392.81829 -392.81829 -0.36616322 -0.3568043 -0.8163756 0.074690252 -392.81829 0 1433100 -392.81829 -392.81829 -0.11105414 -0.15146278 -0.1967241 0.015024463 -392.81829 0 1433200 -392.81829 -392.81829 0.0013409363 -0.0038438589 0.0073706997 0.00049596796 -392.81829 0 1433265 -392.81829 -392.81829 -0.0026017188 -0.0011785484 -0.0036084652 -0.0030181426 -392.81829 0 Loop time of 0.391756 on 1 procs for 489 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.812884807 -392.818294288 -392.818294288 Force two-norm initial, final = 0.81671 6.89008e-06 Force max component initial, final = 0.788398 4.34526e-06 Final line search alpha, max atom move = 1 4.34526e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30351 | 0.30351 | 0.30351 | 0.0 | 77.47 Neigh | 0.024997 | 0.024997 | 0.024997 | 0.0 | 6.38 Comm | 0.027549 | 0.027549 | 0.027549 | 0.0 | 7.03 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.11 Other | | 0.03516 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433265 -392.88948 -392.88948 -225.45896 3.3354605 -22.344528 -657.3678 -392.88948 0 1433300 -392.89448 -392.89448 8.9688741 -11.861322 -18.687305 57.45525 -392.89448 0 1433400 -392.89485 -392.89485 -9.148754 -6.428925 -13.883939 -7.1333984 -392.89485 0 1433500 -392.89485 -392.89485 -0.1396664 0.61592909 -0.70894287 -0.32598541 -392.89485 0 1433600 -392.89485 -392.89485 -0.99969948 -1.5669787 -0.49921497 -0.93290471 -392.89485 0 1433700 -392.89485 -392.89485 0.0050083852 -0.0040579516 0.0039051235 0.015177984 -392.89485 0 1433800 -392.89485 -392.89485 -0.00022266857 -0.00031697216 -0.0003062938 -4.4739744e-05 -392.89485 0 1433900 -392.89485 -392.89485 -5.9607821e-07 1.0020634e-08 7.2665272e-07 -2.524908e-06 -392.89485 0 1434000 -392.89485 -392.89485 5.8762918e-07 9.6375229e-07 7.9500674e-07 4.1285145e-09 -392.89485 0 1434100 -392.89485 -392.89485 4.2699484e-10 1.5048804e-09 1.3171935e-08 -1.3395831e-08 -392.89485 0 1434148 -392.89485 -392.89485 6.9725262e-10 1.0428889e-09 5.4589734e-10 5.0297164e-10 -392.89485 0 Loop time of 1.11069 on 1 procs for 883 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.889482878 -392.894849492 -392.894849492 Force two-norm initial, final = 0.819506 4.65959e-12 Force max component initial, final = 0.791571 1.25508e-12 Final line search alpha, max atom move = 1 1.25508e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91261 | 0.91261 | 0.91261 | 0.0 | 82.17 Neigh | 0.061543 | 0.061543 | 0.061543 | 0.0 | 5.54 Comm | 0.020952 | 0.020952 | 0.020952 | 0.0 | 1.89 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.1146 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13182 ave 13182 max 13182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13182 Ave neighs/atom = 113.638 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434148 -392.96405 -392.96405 -198.08628 2.3596443 3.8098894 -600.42837 -392.96405 0 1434200 -392.96837 -392.96837 2.368893 5.6501282 -5.5689624 7.0255131 -392.96837 0 1434300 -392.96851 -392.96851 -2.3699166 4.7807382 -5.0433483 -6.8471398 -392.96851 0 1434400 -392.96851 -392.96851 -1.5935756 -3.3418655 -0.1156973 -1.3231639 -392.96851 0 1434500 -392.96851 -392.96851 -0.029821984 0.12591181 -0.057198826 -0.15817894 -392.96851 0 1434600 -392.96851 -392.96851 0.094029745 0.09734551 0.043521111 0.14122261 -392.96851 0 1434700 -392.96851 -392.96851 0.054423191 0.046610391 0.051775078 0.064884103 -392.96851 0 1434800 -392.96851 -392.96851 -0.00095454869 -0.0074605144 -0.00058100201 0.0051778703 -392.96851 0 1434900 -392.96851 -392.96851 0.00029130319 -0.00016839101 -0.00050833173 0.0015506323 -392.96851 0 1435000 -392.96851 -392.96851 1.6154326e-06 2.030884e-06 2.0237077e-06 7.9170604e-07 -392.96851 0 1435096 -392.96851 -392.96851 -7.4318048e-08 -1.0207475e-07 -2.6571209e-08 -9.4308189e-08 -392.96851 0 Loop time of 1.41164 on 1 procs for 948 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 = -392.96404703 -392.968507553 -392.968507553 Force two-norm initial, final = 0.748873 1.7095e-10 Force max component initial, final = 0.722735 1.22807e-10 Final line search alpha, max atom move = 1 1.22807e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1183 | 1.1183 | 1.1183 | 0.0 | 79.22 Neigh | 0.10297 | 0.10297 | 0.10297 | 0.0 | 7.29 Comm | 0.060735 | 0.060735 | 0.060735 | 0.0 | 4.30 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.013155 | 0.013155 | 0.013155 | 0.0 | 0.93 Other | | 0.1163 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435096 -393.02899 -393.02899 -158.11334 -15.777395 32.064166 -490.62679 -393.02899 0 1435100 -393.03022 -393.03022 -677.00556 -741.04775 -907.41986 -382.54908 -393.03022 0 1435200 -393.032 -393.032 -9.9719769 -19.873749 8.526429 -18.568611 -393.032 0 1435300 -393.03202 -393.03202 0.17892859 0.36732215 -0.0086050289 0.17806865 -393.03202 0 1435400 -393.03202 -393.03202 0.43165463 0.48688851 0.79638333 0.011692052 -393.03202 0 1435500 -393.03202 -393.03202 -0.03590645 -0.07750782 -0.021310966 -0.0089005629 -393.03202 0 1435600 -393.03202 -393.03202 -0.00022486835 0.0017642463 -0.0010408815 -0.0013979699 -393.03202 0 1435700 -393.03202 -393.03202 -3.4920007e-05 -2.9666883e-05 -4.1935305e-05 -3.3157832e-05 -393.03202 0 1435800 -393.03202 -393.03202 2.5342533e-08 -2.6182755e-06 -4.9275515e-07 3.1870583e-06 -393.03202 0 1435900 -393.03202 -393.03202 5.2944455e-08 2.2805189e-08 5.3390123e-08 8.2638053e-08 -393.03202 0 1435923 -393.03202 -393.03202 2.3363338e-09 4.5850808e-09 1.1006729e-09 1.3232475e-09 -393.03202 0 Loop time of 0.910499 on 1 procs for 827 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 = -393.028987583 -393.032020188 -393.032020188 Force two-norm initial, final = 0.614748 9.0406e-12 Force max component initial, final = 0.590387 5.51541e-12 Final line search alpha, max atom move = 1 5.51541e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74121 | 0.74121 | 0.74121 | 0.0 | 81.41 Neigh | 0.040452 | 0.040452 | 0.040452 | 0.0 | 4.44 Comm | 0.02336 | 0.02336 | 0.02336 | 0.0 | 2.57 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.10 Other | | 0.1044 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435923 -393.07756 -393.07756 -117.70225 -62.930751 56.539133 -346.71513 -393.07756 0 1436000 -393.07911 -393.07911 4.7885143 7.0363224 4.3905867 2.9386338 -393.07911 0 1436100 -393.07916 -393.07916 -2.213202 0.65477576 -5.0977284 -2.1966534 -393.07916 0 1436200 -393.07916 -393.07916 0.50292694 0.53196713 1.4369588 -0.46014516 -393.07916 0 1436300 -393.07916 -393.07916 0.80808908 0.8556604 0.74575605 0.82285079 -393.07916 0 1436390 -393.07916 -393.07916 0.0024148373 -0.0002406082 -0.0018216179 0.0093067381 -393.07916 0 Loop time of 0.649282 on 1 procs for 467 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 = -393.077563843 -393.079158748 -393.079158748 Force two-norm initial, final = 0.446763 2.33273e-05 Force max component initial, final = 0.417121 1.1198e-05 Final line search alpha, max atom move = 1 1.1198e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51298 | 0.51298 | 0.51298 | 0.0 | 79.01 Neigh | 0.052593 | 0.052593 | 0.052593 | 0.0 | 8.10 Comm | 0.014442 | 0.014442 | 0.014442 | 0.0 | 2.22 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.08 Other | | 0.06866 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13209 ave 13209 max 13209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13209 Ave neighs/atom = 113.871 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436390 -393.10602 -393.10602 -74.351923 -117.05176 81.55192 -187.55593 -393.10602 0 1436400 -393.10644 -393.10644 27.258718 -2.8647547 3.1999429 81.440965 -393.10644 0 1436500 -393.10656 -393.10656 -5.8267587 -8.5245017 2.3890669 -11.344841 -393.10656 0 1436600 -393.10656 -393.10656 -1.10182 -0.55746559 0.24585176 -2.9938462 -393.10656 0 1436700 -393.10656 -393.10656 -0.49086546 -0.66879735 -1.0203915 0.21659246 -393.10656 0 1436800 -393.10656 -393.10656 0.0025366761 0.021121739 -0.029893312 0.016381602 -393.10656 0 1436900 -393.10656 -393.10656 -0.0028281293 -0.018152887 -0.006702481 0.01637098 -393.10656 0 1437000 -393.10656 -393.10656 -0.00022491067 0.00028598475 -0.00016820256 -0.00079251418 -393.10656 0 1437100 -393.10656 -393.10656 1.3745977e-05 1.5580985e-05 1.4650718e-05 1.1006229e-05 -393.10656 0 1437200 -393.10656 -393.10656 8.6319085e-09 -1.6313847e-08 2.3877491e-08 1.8332081e-08 -393.10656 0 1437205 -393.10656 -393.10656 -4.9070719e-09 6.4295184e-10 -1.6011638e-08 6.4747049e-10 -393.10656 0 Loop time of 0.531084 on 1 procs for 815 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 = -393.106021906 -393.106559967 -393.106559967 Force two-norm initial, final = 0.292686 2.48883e-11 Force max component initial, final = 0.225607 1.92554e-11 Final line search alpha, max atom move = 1 1.92554e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43277 | 0.43277 | 0.43277 | 0.0 | 81.49 Neigh | 0.023225 | 0.023225 | 0.023225 | 0.0 | 4.37 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 3.46 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.13 Other | | 0.05591 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437205 -393.11345 -393.11345 -19.481199 -144.85249 116.08368 -29.674796 -393.11345 0 1437300 -393.11351 -393.11351 -0.13821268 0.24123649 -0.11162653 -0.54424799 -393.11351 0 1437400 -393.11351 -393.11351 -0.1401153 0.0083319553 -0.51154455 0.082866704 -393.11351 0 1437500 -393.11351 -393.11351 -0.31802186 -0.54604716 0.17125667 -0.5792751 -393.11351 0 1437600 -393.11351 -393.11351 -0.0015088177 0.003364666 -0.0022029704 -0.0056881487 -393.11351 0 1437651 -393.11351 -393.11351 0.0027976497 -0.00056133754 -0.0030139087 0.011968195 -393.11351 0 Loop time of 0.280545 on 1 procs for 446 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.113446123 -393.113514982 -393.113514982 Force two-norm initial, final = 0.22706 1.80371e-05 Force max component initial, final = 0.174224 1.43948e-05 Final line search alpha, max atom move = 1 1.43948e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23731 | 0.23731 | 0.23731 | 0.0 | 84.59 Neigh | 0.002913 | 0.002913 | 0.002913 | 0.0 | 1.04 Comm | 0.0092251 | 0.0092251 | 0.0092251 | 0.0 | 3.29 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.14 Other | | 0.03063 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437651 -393.1017 -393.1017 19.657955 -179.92001 142.62372 96.270158 -393.1017 0 1437700 -393.10188 -393.10188 0.22676949 -3.9717618 -1.1833981 5.8354684 -393.10188 0 1437800 -393.10188 -393.10188 -0.13248511 0.014454949 -0.59064478 0.1787345 -393.10188 0 1437900 -393.10188 -393.10188 -0.55171122 -0.12506175 -0.62461331 -0.90545859 -393.10188 0 1438000 -393.10188 -393.10188 -0.37599506 -0.1470126 -0.67391611 -0.30705648 -393.10188 0 1438100 -393.10188 -393.10188 -0.014708991 0.0034601548 -0.15012414 0.10253702 -393.10188 0 1438200 -393.10188 -393.10188 -0.00013193881 -4.5860124e-05 0.00051099549 -0.00086095179 -393.10188 0 1438300 -393.10188 -393.10188 -1.147421e-05 -0.00011720755 0.00010476465 -2.1979734e-05 -393.10188 0 1438400 -393.10188 -393.10188 -7.0997807e-07 -6.5042818e-07 -5.8291283e-07 -8.9659319e-07 -393.10188 0 1438465 -393.10188 -393.10188 4.4015451e-10 7.7037052e-10 -1.9722184e-09 2.5223114e-09 -393.10188 0 Loop time of 0.694452 on 1 procs for 814 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.101698551 -393.101878278 -393.101878278 Force two-norm initial, final = 0.30164 8.33748e-12 Force max component initial, final = 0.216396 3.03348e-12 Final line search alpha, max atom move = 1 3.03348e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56541 | 0.56541 | 0.56541 | 0.0 | 81.42 Neigh | 0.0076635 | 0.0076635 | 0.0076635 | 0.0 | 1.10 Comm | 0.017068 | 0.017068 | 0.017068 | 0.0 | 2.46 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.10 Other | | 0.1035 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438465 -393.07464 -393.07464 56.367204 -191.2172 160.57853 199.74028 -393.07464 0 1438500 -393.0752 -393.0752 6.3678 -2.7380882 13.825804 8.0156842 -393.0752 0 1438600 -393.07523 -393.07523 0.14165266 0.77947405 -1.2839158 0.9293997 -393.07523 0 1438700 -393.07523 -393.07523 0.20419761 0.64472133 -0.070607401 0.038478912 -393.07523 0 1438800 -393.07523 -393.07523 0.040339486 0.11608045 -0.11869727 0.12363528 -393.07523 0 1438900 -393.07523 -393.07523 0.014420475 0.090890833 -0.17941049 0.13178109 -393.07523 0 1439000 -393.07523 -393.07523 0.00036462381 -0.01359966 0.0064054917 0.00828804 -393.07523 0 1439100 -393.07523 -393.07523 0.0034191692 0.0018415739 0.0035349299 0.0048810038 -393.07523 0 1439172 -393.07523 -393.07523 -7.403668e-05 -0.00015004544 -0.00012489188 5.2827281e-05 -393.07523 0 Loop time of 0.570153 on 1 procs for 707 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.074636684 -393.075229274 -393.075229274 Force two-norm initial, final = 0.39175 1.69039e-06 Force max component initial, final = 0.240241 3.56357e-07 Final line search alpha, max atom move = 1 3.56357e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47968 | 0.47968 | 0.47968 | 0.0 | 84.13 Neigh | 0.012806 | 0.012806 | 0.012806 | 0.0 | 2.25 Comm | 0.015401 | 0.015401 | 0.015401 | 0.0 | 2.70 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.11 Other | | 0.06148 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439172 -393.10857 -393.10857 -66.782263 -4.191758 31.658464 -227.81349 -393.10857 0 1439200 -393.10925 -393.10925 1.725941 -31.797536 27.643349 9.3320101 -393.10925 0 1439300 -393.10928 -393.10928 -4.099685 -2.7891591 -4.2561871 -5.2537088 -393.10928 0 1439400 -393.10929 -393.10929 -0.43159048 0.52339408 -2.0183176 0.20015205 -393.10929 0 1439500 -393.10929 -393.10929 0.54146441 0.56685901 0.27733466 0.78019956 -393.10929 0 1439600 -393.10929 -393.10929 -0.06719873 0.09052068 -0.0084734761 -0.28364339 -393.10929 0 1439700 -393.10929 -393.10929 -0.13916081 -0.19622638 -0.087149298 -0.13410677 -393.10929 0 1439800 -393.10929 -393.10929 -0.12574615 -0.1204362 -0.20157994 -0.055222307 -393.10929 0 1439900 -393.10929 -393.10929 0.017660569 0.053783167 0.033224319 -0.034025779 -393.10929 0 1439912 -393.10929 -393.10929 0.0059953481 0.0080852394 0.011009713 -0.0011089079 -393.10929 0 Loop time of 0.519242 on 1 procs for 740 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 = -393.108571517 -393.10928626 -393.10928626 Force two-norm initial, final = 0.28902 1.68568e-05 Force max component initial, final = 0.274026 1.32407e-05 Final line search alpha, max atom move = 1 1.32407e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4164 | 0.4164 | 0.4164 | 0.0 | 80.19 Neigh | 0.041899 | 0.041899 | 0.041899 | 0.0 | 8.07 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 2.86 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.12 Other | | 0.04537 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13173 ave 13173 max 13173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13173 Ave neighs/atom = 113.56 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439912 -393.07587 -393.07587 71.377124 -198.95612 179.26311 233.82438 -393.07587 0 1440000 -393.07664 -393.07664 -11.106144 -20.703961 -18.786722 6.1722509 -393.07664 0 1440100 -393.07665 -393.07665 0.33586725 -0.80167567 1.3026086 0.50666884 -393.07665 0 1440200 -393.07665 -393.07665 -0.219081 0.58848791 -1.0627107 -0.18302024 -393.07665 0 1440300 -393.07665 -393.07665 -0.0016825032 0.0051452497 0.016705839 -0.026898598 -393.07665 0 1440400 -393.07665 -393.07665 0.010780471 0.0037403062 0.01287424 0.015726867 -393.07665 0 1440500 -393.07665 -393.07665 -0.00025998272 -0.00031194163 -9.3160276e-05 -0.00037484627 -393.07665 0 1440600 -393.07665 -393.07665 1.5578646e-06 2.1053303e-06 -3.4612492e-06 6.0295125e-06 -393.07665 0 1440699 -393.07665 -393.07665 6.3076095e-09 1.1567048e-08 7.7110435e-09 -3.552635e-10 -393.07665 0 Loop time of 0.52094 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.075873703 -393.076652884 -393.076652884 Force two-norm initial, final = 0.43628 2.14318e-11 Force max component initial, final = 0.281232 1.39179e-11 Final line search alpha, max atom move = 1 1.39179e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43137 | 0.43137 | 0.43137 | 0.0 | 82.81 Neigh | 0.015359 | 0.015359 | 0.015359 | 0.0 | 2.95 Comm | 0.017522 | 0.017522 | 0.017522 | 0.0 | 3.36 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.14 Other | | 0.05585 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13150 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13150 Ave neighs/atom = 113.362 Neighbor list builds = 45 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440699 -393.03756 -393.03756 80.974492 -184.57392 159.34809 268.14931 -393.03756 0 1440700 -393.03764 -393.03764 -124.87651 -176.28429 -82.888561 -115.45668 -393.03764 0 1440800 -393.03853 -393.03853 0.90887375 -4.3865289 -2.9517891 10.064939 -393.03853 0 1440900 -393.03853 -393.03853 0.65349034 1.1820851 0.46352992 0.314856 -393.03853 0 1441000 -393.03853 -393.03853 0.024208194 0.011532807 0.020662304 0.040429469 -393.03853 0 1441100 -393.03853 -393.03853 0.00040400972 0.0095962057 0.0066528854 -0.015037062 -393.03853 0 1441200 -393.03853 -393.03853 -3.6686733e-06 8.7991581e-05 -9.6927887e-05 -2.0697138e-06 -393.03853 0 1441264 -393.03853 -393.03853 1.3128926e-07 -8.3898268e-07 2.6852503e-06 -1.4523998e-06 -393.03853 0 Loop time of 0.768663 on 1 procs for 565 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 = -393.037556318 -393.038527336 -393.038527336 Force two-norm initial, final = 0.446794 4.93687e-09 Force max component initial, final = 0.322545 3.22978e-09 Final line search alpha, max atom move = 1 3.22978e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66043 | 0.66043 | 0.66043 | 0.0 | 85.92 Neigh | 0.012168 | 0.012168 | 0.012168 | 0.0 | 1.58 Comm | 0.013443 | 0.013443 | 0.013443 | 0.0 | 1.75 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.07 Other | | 0.08196 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13169 ave 13169 max 13169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13169 Ave neighs/atom = 113.526 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441264 -392.9997 -392.9997 100.71378 -116.24664 141.09514 277.29284 -392.9997 0 1441300 -393.00066 -393.00066 -1.2330147 1.0330699 -1.8330214 -2.8990925 -393.00066 0 1441400 -393.0007 -393.0007 -3.1082103 -3.7529711 -3.4822505 -2.0894093 -393.0007 0 1441500 -393.0007 -393.0007 -0.058492198 -0.051990909 -0.033662743 -0.089822941 -393.0007 0 1441550 -393.0007 -393.0007 -0.0064056949 0.015972712 -0.032240316 -0.0029494805 -393.0007 0 Loop time of 0.460273 on 1 procs for 286 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.999698137 -393.000701554 -393.000701554 Force two-norm initial, final = 0.412048 4.45362e-05 Force max component initial, final = 0.333579 3.87858e-05 Final line search alpha, max atom move = 1 3.87858e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35165 | 0.35165 | 0.35165 | 0.0 | 76.40 Neigh | 0.069586 | 0.069586 | 0.069586 | 0.0 | 15.12 Comm | 0.0082307 | 0.0082307 | 0.0082307 | 0.0 | 1.79 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.06 Other | | 0.03048 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13178 Ave neighs/atom = 113.603 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441550 -392.96696 -392.96696 100.71206 -58.107893 115.81566 244.42842 -392.96696 0 1441600 -392.96775 -392.96775 3.0498115 11.104924 -9.4957207 7.5402309 -392.96775 0 1441700 -392.96776 -392.96776 0.73955904 0.42464331 1.2597949 0.53423889 -392.96776 0 1441800 -392.96776 -392.96776 0.12023907 -0.085957085 0.49193869 -0.045264404 -392.96776 0 1441900 -392.96776 -392.96776 0.19920794 0.14952554 0.25812837 0.18996992 -392.96776 0 1442000 -392.96776 -392.96776 0.001680441 0.010301757 -0.001188555 -0.0040718787 -392.96776 0 1442100 -392.96776 -392.96776 0.0020466757 0.0032658139 0.0019968497 0.00087736369 -392.96776 0 1442200 -392.96776 -392.96776 5.8254893e-05 6.8931055e-05 -5.3828061e-05 0.00015966168 -392.96776 0 1442300 -392.96776 -392.96776 3.692839e-06 2.519826e-06 3.4170327e-06 5.1416584e-06 -392.96776 0 1442400 -392.96776 -392.96776 6.7876535e-09 1.6768759e-09 1.9577473e-09 1.6728337e-08 -392.96776 0 1442465 -392.96776 -392.96776 4.0819512e-10 6.2529794e-10 1.2699373e-09 -6.7064991e-10 -392.96776 0 Loop time of 0.854835 on 1 procs for 915 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 = -392.966963372 -392.967759961 -392.967759961 Force two-norm initial, final = 0.345033 2.67517e-12 Force max component initial, final = 0.294084 1.52805e-12 Final line search alpha, max atom move = 1 1.52805e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6763 | 0.6763 | 0.6763 | 0.0 | 79.11 Neigh | 0.026232 | 0.026232 | 0.026232 | 0.0 | 3.07 Comm | 0.021337 | 0.021337 | 0.021337 | 0.0 | 2.50 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.11 Other | | 0.1299 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13189 ave 13189 max 13189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13189 Ave neighs/atom = 113.698 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442465 -392.94172 -392.94172 78.316348 -35.841584 84.68751 186.10312 -392.94172 0 1442500 -392.94218 -392.94218 -2.2730613 -2.6162209 -3.48361 -0.71935307 -392.94218 0 1442600 -392.9422 -392.9422 -0.43359516 -0.50114401 -0.44458817 -0.35505329 -392.9422 0 1442700 -392.9422 -392.9422 -0.33910115 -0.5360176 -0.22457664 -0.2567092 -392.9422 0 1442800 -392.9422 -392.9422 -0.099676612 -0.1046701 -0.1402754 -0.05408433 -392.9422 0 1442900 -392.9422 -392.9422 -0.0068840073 -0.0071193433 -0.0013458996 -0.012186779 -392.9422 0 1443000 -392.9422 -392.9422 0.006502037 0.006961309 0.0056141746 0.0069306275 -392.9422 0 1443008 -392.9422 -392.9422 -5.3914029e-05 -4.2527855e-05 -0.00025248341 0.00013326918 -392.9422 0 Loop time of 0.808221 on 1 procs for 543 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 = -392.941720175 -392.942200479 -392.942200479 Force two-norm initial, final = 0.259601 1.24633e-06 Force max component initial, final = 0.223941 3.03841e-07 Final line search alpha, max atom move = 1 3.03841e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66472 | 0.66472 | 0.66472 | 0.0 | 82.24 Neigh | 0.032619 | 0.032619 | 0.032619 | 0.0 | 4.04 Comm | 0.025985 | 0.025985 | 0.025985 | 0.0 | 3.22 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.07 Other | | 0.08423 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13179 ave 13179 max 13179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13179 Ave neighs/atom = 113.612 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443008 -392.92471 -392.92471 48.39206 -28.300994 52.696036 120.78114 -392.92471 0 1443100 -392.92492 -392.92492 0.81484955 5.7312364 2.2227031 -5.5093909 -392.92492 0 1443200 -392.92492 -392.92492 0.43360197 0.4082678 0.45017431 0.4423638 -392.92492 0 1443300 -392.92492 -392.92492 0.023358416 0.069923621 0.073958656 -0.07380703 -392.92492 0 1443400 -392.92492 -392.92492 -0.011957768 0.023780092 -0.078150352 0.018496956 -392.92492 0 1443500 -392.92492 -392.92492 9.7603908e-06 -0.00027742296 -0.00041587122 0.00072257535 -392.92492 0 1443600 -392.92492 -392.92492 -1.5227104e-06 3.1750152e-05 4.3469085e-05 -7.9787367e-05 -392.92492 0 1443700 -392.92492 -392.92492 1.1995118e-07 -1.1182649e-06 -4.4371694e-07 1.9218354e-06 -392.92492 0 1443728 -392.92492 -392.92492 -6.1634062e-08 2.6833845e-07 3.0558237e-07 -7.5882301e-07 -392.92492 0 Loop time of 0.799844 on 1 procs for 720 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 = -392.924714099 -392.924919922 -392.924919922 Force two-norm initial, final = 0.168541 1.04155e-09 Force max component initial, final = 0.145354 9.13189e-10 Final line search alpha, max atom move = 1 9.13189e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66581 | 0.66581 | 0.66581 | 0.0 | 83.24 Neigh | 0.018973 | 0.018973 | 0.018973 | 0.0 | 2.37 Comm | 0.032567 | 0.032567 | 0.032567 | 0.0 | 4.07 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.09 Other | | 0.08166 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443728 -392.9161 -392.9161 18.753697 -19.375546 21.538466 54.09817 -392.9161 0 1443800 -392.91614 -392.91614 0.046261838 0.095960394 0.077665835 -0.034840715 -392.91614 0 1443900 -392.91614 -392.91614 -0.0028285785 -0.0096746987 0.0069618025 -0.0057728394 -392.91614 0 1444000 -392.91614 -392.91614 -0.0011322145 -0.0010655791 -0.00072061102 -0.0016104534 -392.91614 0 1444100 -392.91614 -392.91614 1.4516859e-05 1.4600609e-05 1.4603425e-05 1.4346544e-05 -392.91614 0 1444172 -392.91614 -392.91614 1.0224839e-07 9.1936177e-08 9.7939108e-08 1.168699e-07 -392.91614 0 Loop time of 0.295531 on 1 procs for 444 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.916101752 -392.916143015 -392.916143015 Force two-norm initial, final = 0.0765009 2.15082e-10 Force max component initial, final = 0.0651092 1.40655e-10 Final line search alpha, max atom move = 1 1.40655e-10 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24872 | 0.24872 | 0.24872 | 0.0 | 84.16 Neigh | 0.0042114 | 0.0042114 | 0.0042114 | 0.0 | 1.43 Comm | 0.0098166 | 0.0098166 | 0.0098166 | 0.0 | 3.32 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.14 Other | | 0.03228 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444172 -392.91586 -392.91586 -3.3980988 7.322773 -8.6911341 -8.8259354 -392.91586 0 1444200 -392.91587 -392.91587 -0.43783061 1.7816098 -1.4790009 -1.6161008 -392.91587 0 1444300 -392.91587 -392.91587 0.57063986 0.16880084 0.61309651 0.93002224 -392.91587 0 1444400 -392.91587 -392.91587 -0.056919306 0.21801137 0.038218392 -0.42698768 -392.91587 0 1444500 -392.91587 -392.91587 -0.040889946 -0.18397582 0.028248227 0.033057757 -392.91587 0 1444600 -392.91587 -392.91587 -0.0036123287 -0.015736333 0.011966318 -0.0070669713 -392.91587 0 1444700 -392.91587 -392.91587 -0.00038880142 0.0004460884 -0.0018126842 0.00020019154 -392.91587 0 1444800 -392.91587 -392.91587 -3.5918317e-06 5.3232009e-06 1.1317203e-05 -2.7415899e-05 -392.91587 0 1444900 -392.91587 -392.91587 2.6640926e-06 2.5233222e-06 3.0132627e-06 2.4556929e-06 -392.91587 0 1444988 -392.91587 -392.91587 2.8778213e-09 8.7372654e-09 -4.3533129e-09 4.2495114e-09 -392.91587 0 Loop time of 0.885388 on 1 procs for 816 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 = -392.915860706 -392.915868169 -392.915868169 Force two-norm initial, final = 0.0197583 1.30404e-11 Force max component initial, final = 0.0106227 1.05158e-11 Final line search alpha, max atom move = 1 1.05158e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7583 | 0.7583 | 0.7583 | 0.0 | 85.65 Neigh | 0.0020652 | 0.0020652 | 0.0020652 | 0.0 | 0.23 Comm | 0.033835 | 0.033835 | 0.033835 | 0.0 | 3.82 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.10 Other | | 0.0902 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444988 -392.92417 -392.92417 -29.915954 22.446264 -38.879303 -73.314822 -392.92417 0 1445000 -392.92426 -392.92426 30.877329 10.423005 36.470369 45.738613 -392.92426 0 1445100 -392.92428 -392.92428 0.9542594 0.71967738 2.8848122 -0.74171141 -392.92428 0 1445200 -392.92428 -392.92428 0.019597784 0.04346227 0.1055214 -0.090190317 -392.92428 0 1445300 -392.92428 -392.92428 -0.019104435 -0.016929308 0.0036127443 -0.04399674 -392.92428 0 1445400 -392.92428 -392.92428 -0.0013850091 -0.0063310886 -0.026153659 0.02832972 -392.92428 0 1445500 -392.92428 -392.92428 -0.00011733728 0.00023098967 0.00028796656 -0.00087096806 -392.92428 0 1445600 -392.92428 -392.92428 -6.1256941e-07 -1.9888238e-07 -3.7540621e-07 -1.2634196e-06 -392.92428 0 1445671 -392.92428 -392.92428 4.2555024e-09 3.2473084e-09 -1.8833699e-07 1.9785619e-07 -392.92428 0 Loop time of 0.854844 on 1 procs for 683 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 = -392.924173944 -392.924279819 -392.924279819 Force two-norm initial, final = 0.108663 3.47402e-10 Force max component initial, final = 0.0882392 2.38136e-10 Final line search alpha, max atom move = 1 2.38136e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72985 | 0.72985 | 0.72985 | 0.0 | 85.38 Neigh | 0.028429 | 0.028429 | 0.028429 | 0.0 | 3.33 Comm | 0.015969 | 0.015969 | 0.015969 | 0.0 | 1.87 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.08 Other | | 0.07979 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445671 -392.9412 -392.9412 -57.65779 31.098744 -68.695586 -135.37653 -392.9412 0 1445700 -392.94151 -392.94151 1.8819512 5.3107771 3.299941 -2.9648645 -392.94151 0 1445800 -392.94153 -392.94153 -0.51550441 -0.99128741 -0.32636027 -0.22886555 -392.94153 0 1445900 -392.94153 -392.94153 -0.67424536 -0.1106239 -0.7029651 -1.2091471 -392.94153 0 1446000 -392.94153 -392.94153 -0.20432595 -0.43661476 -0.07941648 -0.096946624 -392.94153 0 1446100 -392.94153 -392.94153 0.00055323167 0.0032278994 0.017403774 -0.018971979 -392.94153 0 1446200 -392.94153 -392.94153 0.030058911 0.058016063 0.026826539 0.0053341315 -392.94153 0 1446300 -392.94153 -392.94153 0.00048854669 0.011437748 -0.00057419873 -0.0093979091 -392.94153 0 1446341 -392.94153 -392.94153 -0.0075877343 -0.0037942341 -0.0086674107 -0.010301558 -392.94153 0 Loop time of 0.833366 on 1 procs for 670 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 = -392.941201274 -392.941530688 -392.941530688 Force two-norm initial, final = 0.195085 1.77153e-05 Force max component initial, final = 0.162926 1.23982e-05 Final line search alpha, max atom move = 1 1.23982e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7128 | 0.7128 | 0.7128 | 0.0 | 85.53 Neigh | 0.012922 | 0.012922 | 0.012922 | 0.0 | 1.55 Comm | 0.015769 | 0.015769 | 0.015769 | 0.0 | 1.89 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.08 Other | | 0.09107 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446341 -392.9666 -392.9666 -81.316353 42.930213 -98.449148 -188.43012 -392.9666 0 1446400 -392.96721 -392.96721 -14.159135 15.076817 -42.427934 -15.126287 -392.96721 0 1446500 -392.96723 -392.96723 0.64206227 2.976204 0.34227616 -1.3922934 -392.96723 0 1446600 -392.96723 -392.96723 0.57078712 1.106202 0.016476505 0.5896829 -392.96723 0 1446700 -392.96723 -392.96723 -0.018361633 0.0018188988 -0.044467451 -0.012436347 -392.96723 0 1446800 -392.96723 -392.96723 -0.010357032 -0.090702229 0.01368211 0.045949022 -392.96723 0 1446900 -392.96723 -392.96723 -0.0017308024 0.0028343995 -0.0030348482 -0.0049919585 -392.96723 0 1447000 -392.96723 -392.96723 -9.5108524e-05 -0.00086843713 0.0002213168 0.00036179475 -392.96723 0 1447091 -392.96723 -392.96723 3.1064789e-07 -3.4512997e-07 1.4845727e-06 -2.0749903e-07 -392.96723 0 Loop time of 0.941049 on 1 procs for 750 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 = -392.966603816 -392.967227751 -392.967227751 Force two-norm initial, final = 0.272366 4.46193e-08 Force max component initial, final = 0.226755 1.04417e-08 Final line search alpha, max atom move = 1 1.04417e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77839 | 0.77839 | 0.77839 | 0.0 | 82.72 Neigh | 0.026211 | 0.026211 | 0.026211 | 0.0 | 2.79 Comm | 0.048321 | 0.048321 | 0.048321 | 0.0 | 5.13 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.07 Other | | 0.08736 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447091 -392.99881 -392.99881 -85.25065 86.363457 -123.74771 -218.3677 -392.99881 0 1447100 -392.99944 -392.99944 45.615642 125.6885 17.013602 -5.8551711 -392.99944 0 1447200 -392.99966 -392.99966 -0.39064328 0.050573807 -2.2520272 1.0295236 -392.99966 0 1447300 -392.99966 -392.99966 -0.19643235 0.22992526 -0.42279113 -0.39643117 -392.99966 0 1447400 -392.99966 -392.99966 -0.057745692 0.0031535163 -0.15338698 -0.023003608 -392.99966 0 1447500 -392.99966 -392.99966 -0.0061821766 -0.0067581012 -0.006054305 -0.0057341236 -392.99966 0 1447503 -392.99966 -392.99966 0.0028328629 0.0034130073 0.0023742064 0.0027113751 -392.99966 0 Loop time of 0.612745 on 1 procs for 412 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 = -392.998813032 -392.999657692 -392.999657692 Force two-norm initial, final = 0.331803 6.44708e-06 Force max component initial, final = 0.262746 4.10543e-06 Final line search alpha, max atom move = 1 4.10543e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50754 | 0.50754 | 0.50754 | 0.0 | 82.83 Neigh | 0.029099 | 0.029099 | 0.029099 | 0.0 | 4.75 Comm | 0.010489 | 0.010489 | 0.010489 | 0.0 | 1.71 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.07 Other | | 0.06507 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447503 -393.0341 -393.0341 -69.078906 155.81602 -142.65 -220.40274 -393.0341 0 1447600 -393.03497 -393.03497 0.6993209 -4.0793675 3.8429391 2.3343911 -393.03497 0 1447700 -393.03498 -393.03498 -0.0087086841 0.060301353 -0.29685433 0.21042692 -393.03498 0 1447800 -393.03498 -393.03498 0.039205306 0.038781763 0.044723193 0.034110961 -393.03498 0 1447900 -393.03498 -393.03498 -7.6746963e-05 -4.977859e-05 -6.1136413e-05 -0.00011932588 -393.03498 0 1448000 -393.03498 -393.03498 -2.2004356e-08 -2.7049456e-07 3.6048286e-07 -1.5600137e-07 -393.03498 0 1448016 -393.03498 -393.03498 -4.7367135e-10 3.9971422e-09 2.2557748e-09 -7.6739311e-09 -393.03498 0 Loop time of 0.657935 on 1 procs for 513 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.034097274 -393.034984285 -393.034984285 Force two-norm initial, final = 0.378391 2.25875e-11 Force max component initial, final = 0.265158 9.23313e-12 Final line search alpha, max atom move = 1 9.23313e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49426 | 0.49426 | 0.49426 | 0.0 | 75.12 Neigh | 0.064405 | 0.064405 | 0.064405 | 0.0 | 9.79 Comm | 0.013354 | 0.013354 | 0.013354 | 0.0 | 2.03 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.08 Other | | 0.08533 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448016 -393.06707 -393.06707 -60.817294 193.62727 -163.38094 -212.69822 -393.06707 0 1448100 -393.06787 -393.06787 -0.28152398 2.6937754 2.1077568 -5.6461041 -393.06787 0 1448200 -393.06788 -393.06788 -0.87558566 -0.17485309 -1.6360977 -0.81580615 -393.06788 0 1448300 -393.06788 -393.06788 -0.24100535 -0.61305943 -0.34903166 0.23907505 -393.06788 0 1448400 -393.06788 -393.06788 0.01517876 0.011698318 -0.0052596325 0.039097594 -393.06788 0 1448500 -393.06788 -393.06788 -0.00024805857 -0.00015416417 -0.0001396399 -0.00045037163 -393.06788 0 1448600 -393.06788 -393.06788 -1.5588199e-05 -2.1228135e-05 1.5024038e-06 -2.7038865e-05 -393.06788 0 1448700 -393.06788 -393.06788 -1.998256e-06 -1.1555845e-06 -2.7120606e-06 -2.1271229e-06 -393.06788 0 1448795 -393.06788 -393.06788 3.0119974e-09 4.9454822e-09 2.4948467e-09 1.5956633e-09 -393.06788 0 Loop time of 0.695678 on 1 procs for 779 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 = -393.067069719 -393.067883923 -393.067883923 Force two-norm initial, final = 0.406846 7.1904e-12 Force max component initial, final = 0.255859 5.94652e-12 Final line search alpha, max atom move = 1 5.94652e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58453 | 0.58453 | 0.58453 | 0.0 | 84.02 Neigh | 0.026607 | 0.026607 | 0.026607 | 0.0 | 3.82 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 2.51 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.10 Other | | 0.06625 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448795 -393.09234 -393.09234 -56.85741 189.82046 -176.31196 -184.08073 -393.09234 0 1448800 -393.0927 -393.0927 26.645309 222.05711 -35.39747 -106.72371 -393.0927 0 1448900 -393.09291 -393.09291 -7.1762428 3.8988313 -11.443923 -13.983637 -393.09291 0 1449000 -393.09292 -393.09292 -1.299049 1.4164042 -3.3218874 -1.9916638 -393.09292 0 1449100 -393.09293 -393.09293 -0.13839426 -0.89191375 -0.49033287 0.96706384 -393.09293 0 1449200 -393.09293 -393.09293 0.17766829 0.18620857 0.19619616 0.15060013 -393.09293 0 1449300 -393.09293 -393.09293 0.13772807 0.019590188 0.29016612 0.10342792 -393.09293 0 1449400 -393.09293 -393.09293 0.001992886 -0.0050559206 0.0042000025 0.0068345763 -393.09293 0 1449412 -393.09293 -393.09293 0.021948393 0.016123517 0.01506777 0.034653892 -393.09293 0 Loop time of 0.855149 on 1 procs for 617 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 = -393.092340636 -393.092925726 -393.092925726 Force two-norm initial, final = 0.38844 5.01655e-05 Force max component initial, final = 0.228315 4.16857e-05 Final line search alpha, max atom move = 1 4.16857e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65494 | 0.65494 | 0.65494 | 0.0 | 76.59 Neigh | 0.032618 | 0.032618 | 0.032618 | 0.0 | 3.81 Comm | 0.026477 | 0.026477 | 0.026477 | 0.0 | 3.10 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.07 Other | | 0.1404 | | | 16.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 95 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449412 -393.10452 -393.10452 -32.543027 181.47819 -171.3801 -107.72717 -393.10452 0 1449500 -393.10474 -393.10474 -4.8043466 -7.2688791 -5.0228416 -2.1213192 -393.10474 0 1449600 -393.10474 -393.10474 -0.17000085 0.85790338 -1.0308031 -0.3371028 -393.10474 0 1449700 -393.10474 -393.10474 0.9579196 0.64089675 1.6671618 0.56570029 -393.10474 0 1449800 -393.10475 -393.10475 0.002418684 -0.15447829 0.081110437 0.0806239 -393.10475 0 1449900 -393.10475 -393.10475 0.023909055 0.03004836 0.018214164 0.023464642 -393.10475 0 1450000 -393.10475 -393.10475 0.0014349641 -0.0026376404 0.011839308 -0.0048967749 -393.10475 0 1450016 -393.10475 -393.10475 0.0076562254 0.0035771766 0.0079753083 0.011416191 -393.10475 0 Loop time of 0.69982 on 1 procs for 604 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 = -393.104522335 -393.104745059 -393.104745059 Force two-norm initial, final = 0.329104 1.80264e-05 Force max component initial, final = 0.218262 1.37309e-05 Final line search alpha, max atom move = 1 1.37309e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62488 | 0.62488 | 0.62488 | 0.0 | 89.29 Neigh | 0.0069215 | 0.0069215 | 0.0069215 | 0.0 | 0.99 Comm | 0.012978 | 0.012978 | 0.012978 | 0.0 | 1.85 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.08 Other | | 0.05437 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450016 -393.0994 -393.0994 1.7190644 151.86798 -153.59886 6.8880724 -393.0994 0 1450100 -393.09947 -393.09947 0.28357194 0.62111075 0.14210529 0.087499792 -393.09947 0 1450200 -393.09947 -393.09947 0.23082574 -0.056685848 0.30425915 0.44490393 -393.09947 0 1450300 -393.09947 -393.09947 0.19141301 0.41602493 0.057261234 0.10095288 -393.09947 0 1450400 -393.09947 -393.09947 0.022761336 0.03750129 0.037603967 -0.0068212474 -393.09947 0 1450500 -393.09947 -393.09947 0.011103731 0.0010812282 0.025803767 0.0064261979 -393.09947 0 1450600 -393.09947 -393.09947 0.016861477 0.071656884 -0.021317206 0.00024475212 -393.09947 0 1450700 -393.09947 -393.09947 0.0057170289 0.010124225 -0.0030262905 0.010053152 -393.09947 0 1450800 -393.09947 -393.09947 1.1828861e-05 1.4351631e-05 8.0690138e-06 1.3065938e-05 -393.09947 0 1450887 -393.09947 -393.09947 1.3516376e-07 1.5989591e-07 1.2442634e-07 1.2116903e-07 -393.09947 0 Loop time of 0.78044 on 1 procs for 871 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 = -393.099399342 -393.09946955 -393.09946955 Force two-norm initial, final = 0.260526 2.84726e-10 Force max component initial, final = 0.184722 1.92251e-10 Final line search alpha, max atom move = 1 1.92251e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70032 | 0.70032 | 0.70032 | 0.0 | 89.73 Neigh | 0.0021942 | 0.0021942 | 0.0021942 | 0.0 | 0.28 Comm | 0.018431 | 0.018431 | 0.018431 | 0.0 | 2.36 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.10 Other | | 0.05859 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450887 -393.07444 -393.07444 57.257763 133.35217 -121.43735 159.85848 -393.07444 0 1450900 -393.07487 -393.07487 18.834846 -5.3310567 9.6845251 52.15107 -393.07487 0 1451000 -393.07494 -393.07494 5.1991698 6.0144936 2.8861796 6.6968361 -393.07494 0 1451100 -393.07494 -393.07494 -0.052064183 -0.13052491 0.18369781 -0.20936545 -393.07494 0 1451200 -393.07494 -393.07494 -0.032785834 -0.015441512 -0.12968696 0.046770972 -393.07494 0 1451300 -393.07494 -393.07494 0.00071198292 -0.00055184365 -0.00097592033 0.0036637127 -393.07494 0 1451332 -393.07494 -393.07494 -0.00030278049 -6.4718815e-05 -0.0004365699 -0.00040705274 -393.07494 0 Loop time of 0.401099 on 1 procs for 445 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 = -393.074438117 -393.074940525 -393.074940525 Force two-norm initial, final = 0.298369 7.24323e-07 Force max component initial, final = 0.19225 5.25181e-07 Final line search alpha, max atom move = 1 5.25181e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35258 | 0.35258 | 0.35258 | 0.0 | 87.90 Neigh | 0.0066574 | 0.0066574 | 0.0066574 | 0.0 | 1.66 Comm | 0.0097327 | 0.0097327 | 0.0097327 | 0.0 | 2.43 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.10 Other | | 0.03163 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451332 -393.02972 -393.02972 106.82251 89.160558 -91.204129 322.51112 -393.02972 0 1451400 -393.0313 -393.0313 13.566166 17.743116 2.0052981 20.950085 -393.0313 0 1451500 -393.03133 -393.03133 -1.3769701 1.6985217 -2.3340155 -3.4954166 -393.03133 0 1451600 -393.03133 -393.03133 0.13605004 -0.025192634 0.43457898 -0.001236244 -393.03133 0 1451700 -393.03133 -393.03133 -0.21079549 -0.16492278 -0.24155632 -0.22590737 -393.03133 0 1451772 -393.03133 -393.03133 -0.0084047026 -0.027040646 0.0016161247 0.00021041319 -393.03133 0 Loop time of 0.581259 on 1 procs for 440 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 = -393.029716373 -393.031332991 -393.031332991 Force two-norm initial, final = 0.436411 3.27726e-05 Force max component initial, final = 0.387895 3.25279e-05 Final line search alpha, max atom move = 1 3.25279e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50834 | 0.50834 | 0.50834 | 0.0 | 87.46 Neigh | 0.019806 | 0.019806 | 0.019806 | 0.0 | 3.41 Comm | 0.01056 | 0.01056 | 0.01056 | 0.0 | 1.82 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.07 Other | | 0.04209 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451772 -392.96823 -392.96823 153.97017 41.245675 -59.562338 480.22717 -392.96823 0 1451800 -392.97113 -392.97113 26.664156 113.18953 -15.207786 -17.989278 -392.97113 0 1451900 -392.97142 -392.97142 0.54740635 0.11278483 0.51657689 1.0128573 -392.97142 0 1452000 -392.97143 -392.97143 -0.29957655 -1.348003 0.80526341 -0.35599003 -392.97143 0 1452100 -392.97143 -392.97143 0.043589562 -0.18793755 0.082226059 0.23648017 -392.97143 0 1452200 -392.97143 -392.97143 0.075476873 -0.11024445 0.33360634 0.0030687238 -392.97143 0 1452300 -392.97143 -392.97143 0.052357913 -0.054542339 0.029767511 0.18184857 -392.97143 0 1452400 -392.97143 -392.97143 0.13999419 0.11944106 0.2255589 0.074982625 -392.97143 0 1452500 -392.97143 -392.97143 0.033527689 0.018199934 0.047348575 0.035034558 -392.97143 0 1452600 -392.97143 -392.97143 -0.00049950062 -0.00080462986 -0.0003550403 -0.0003388317 -392.97143 0 1452678 -392.97143 -392.97143 -5.687522e-07 -2.3640042e-06 -4.3197261e-06 4.9774737e-06 -392.97143 0 Loop time of 1.28229 on 1 procs for 906 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 = -392.968227988 -392.971429203 -392.971429203 Force two-norm initial, final = 0.611288 1.90696e-08 Force max component initial, final = 0.577681 5.98642e-09 Final line search alpha, max atom move = 1 5.98642e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0963 | 1.0963 | 1.0963 | 0.0 | 85.49 Neigh | 0.023443 | 0.023443 | 0.023443 | 0.0 | 1.83 Comm | 0.065464 | 0.065464 | 0.065464 | 0.0 | 5.11 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.07 Other | | 0.0961 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452678 -392.89607 -392.89607 200.57508 14.826866 -22.935788 609.83416 -392.89607 0 1452700 -392.90042 -392.90042 112.75805 61.536244 160.0723 116.66561 -392.90042 0 1452800 -392.90085 -392.90085 6.0826665 7.0150921 5.2694806 5.9634267 -392.90085 0 1452900 -392.90086 -392.90086 0.60213251 0.81971721 0.23211176 0.75456857 -392.90086 0 1453000 -392.90086 -392.90086 0.057205773 -0.0077303527 0.2976477 -0.11830003 -392.90086 0 1453100 -392.90086 -392.90086 -0.028151654 -0.19761417 0.011157909 0.10200131 -392.90086 0 1453200 -392.90086 -392.90086 -0.0071704193 -0.0042408316 -0.0086734263 -0.0085970001 -392.90086 0 1453300 -392.90086 -392.90086 -6.4658781e-05 -3.7165838e-05 -7.1488677e-05 -8.5321829e-05 -392.90086 0 1453400 -392.90086 -392.90086 -1.9697839e-07 -1.1644375e-07 -1.2561435e-07 -3.4887708e-07 -392.90086 0 1453471 -392.90086 -392.90086 -6.0951762e-10 -2.4437658e-09 3.9856268e-09 -3.3704139e-09 -392.90086 0 Loop time of 0.733949 on 1 procs for 793 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 = -392.896074621 -392.900863627 -392.900863627 Force two-norm initial, final = 0.766586 1.25407e-11 Force max component initial, final = 0.733767 4.79725e-12 Final line search alpha, max atom move = 1 4.79725e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59708 | 0.59708 | 0.59708 | 0.0 | 81.35 Neigh | 0.065283 | 0.065283 | 0.065283 | 0.0 | 8.89 Comm | 0.01774 | 0.01774 | 0.01774 | 0.0 | 2.42 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.09 Other | | 0.05299 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453471 -392.82029 -392.82029 229.54809 -3.7921587 6.6728687 685.76356 -392.82029 0 1453500 -392.82556 -392.82556 105.96682 27.686013 140.75952 149.45493 -392.82556 0 1453600 -392.82606 -392.82606 -0.39993926 -0.19561665 -0.091413401 -0.91278773 -392.82606 0 1453700 -392.82607 -392.82607 1.3337241 1.9260601 0.99471867 1.0803935 -392.82607 0 1453800 -392.82607 -392.82607 1.2850509 1.1581216 0.76757123 1.92946 -392.82607 0 1453900 -392.82607 -392.82607 0.34847601 0.82331476 0.17464139 0.047471881 -392.82607 0 1454000 -392.82607 -392.82607 0.53326841 0.32689712 0.66404673 0.60886138 -392.82607 0 1454100 -392.82607 -392.82607 0.028591249 -0.15856932 0.45776716 -0.21342409 -392.82607 0 1454200 -392.82607 -392.82607 0.050093225 0.023215872 -0.026813947 0.15387775 -392.82607 0 1454300 -392.82607 -392.82607 0.0025934279 0.0049894368 -0.0078032334 0.01059408 -392.82607 0 1454400 -392.82607 -392.82607 4.2067947e-05 5.7681459e-05 0.00012975088 -6.1228495e-05 -392.82607 0 1454431 -392.82607 -392.82607 -0.00037874925 -0.0003940472 -0.00042972109 -0.00031247945 -392.82607 0 Loop time of 0.754684 on 1 procs for 960 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 = -392.820293066 -392.826069126 -392.826069126 Force two-norm initial, final = 0.85972 8.51176e-07 Force max component initial, final = 0.825393 5.17404e-07 Final line search alpha, max atom move = 1 5.17404e-07 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63765 | 0.63765 | 0.63765 | 0.0 | 84.49 Neigh | 0.025551 | 0.025551 | 0.025551 | 0.0 | 3.39 Comm | 0.022194 | 0.022194 | 0.022194 | 0.0 | 2.94 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.11 Other | | 0.06825 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454431 -392.74662 -392.74662 240.22758 -14.92135 28.237741 707.36635 -392.74662 0 1454500 -392.75248 -392.75248 -6.774015 -8.8341981 -4.6563506 -6.8314964 -392.75248 0 1454600 -392.75258 -392.75258 -0.8000255 -5.0764129 4.2487462 -1.5724097 -392.75258 0 1454700 -392.75258 -392.75258 0.75176973 0.63927997 0.62307492 0.99295431 -392.75258 0 1454800 -392.75258 -392.75258 0.21692648 -0.35067534 -0.01289861 1.0143534 -392.75258 0 1454900 -392.75258 -392.75258 -0.048371757 0.091115704 -0.12949972 -0.10673125 -392.75258 0 1455000 -392.75258 -392.75258 -0.009576783 -0.039501291 -0.012343101 0.023114043 -392.75258 0 1455053 -392.75258 -392.75258 0.00071709208 -0.0020447231 -0.00029660387 0.0044926032 -392.75258 0 Loop time of 0.405831 on 1 procs for 622 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.746624052 -392.752583779 -392.752583779 Force two-norm initial, final = 0.886611 9.1458e-06 Force max component initial, final = 0.851718 5.40859e-06 Final line search alpha, max atom move = 1 5.40859e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32389 | 0.32389 | 0.32389 | 0.0 | 79.81 Neigh | 0.027133 | 0.027133 | 0.027133 | 0.0 | 6.69 Comm | 0.014148 | 0.014148 | 0.014148 | 0.0 | 3.49 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.13 Other | | 0.04003 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455053 -392.67866 -392.67866 226.74535 -31.697826 33.192192 678.74168 -392.67866 0 1455100 -392.68382 -392.68382 37.738907 50.439351 6.9524611 55.824908 -392.68382 0 1455200 -392.68403 -392.68403 -1.9802109 2.4898491 -3.1103855 -5.3200964 -392.68403 0 1455300 -392.68403 -392.68403 0.07498291 -0.36227014 0.49817496 0.089043914 -392.68403 0 1455400 -392.68403 -392.68403 -0.00038371365 0.0045049728 -0.013106064 0.0074499498 -392.68403 0 1455419 -392.68403 -392.68403 -0.0081249826 -0.01477157 -0.009552238 -5.1139317e-05 -392.68403 0 Loop time of 0.403694 on 1 procs for 366 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.678661593 -392.684032761 -392.684032761 Force two-norm initial, final = 0.851204 2.12847e-05 Force max component initial, final = 0.817585 1.78033e-05 Final line search alpha, max atom move = 1 1.78033e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33721 | 0.33721 | 0.33721 | 0.0 | 83.53 Neigh | 0.032997 | 0.032997 | 0.032997 | 0.0 | 8.17 Comm | 0.009613 | 0.009613 | 0.009613 | 0.0 | 2.38 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.08 Other | | 0.0235 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455419 -392.61761 -392.61761 192.68444 -54.563687 18.618119 613.99888 -392.61761 0 1455500 -392.6219 -392.6219 -8.3888177 -8.7391478 -3.936191 -12.491114 -392.6219 0 1455600 -392.62194 -392.62194 -3.3900464 -4.8240797 -3.5574597 -1.7885998 -392.62194 0 1455700 -392.62194 -392.62194 0.17589858 0.16859285 0.1167838 0.24231909 -392.62194 0 1455800 -392.62194 -392.62194 -0.028959248 0.0059393559 -0.044273499 -0.048543601 -392.62194 0 1455900 -392.62194 -392.62194 0.0028640955 -0.0018158648 0.010433744 -2.5592125e-05 -392.62194 0 1456000 -392.62194 -392.62194 0.00095266242 0.0021886344 0.0001436808 0.00052567206 -392.62194 0 Loop time of 0.845014 on 1 procs for 581 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 = -392.617614919 -392.621942626 -392.621942626 Force two-norm initial, final = 0.771214 2.86155e-06 Force max component initial, final = 0.739888 2.63868e-06 Final line search alpha, max atom move = 1 2.63868e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59317 | 0.59317 | 0.59317 | 0.0 | 70.20 Neigh | 0.076261 | 0.076261 | 0.076261 | 0.0 | 9.02 Comm | 0.014624 | 0.014624 | 0.014624 | 0.0 | 1.73 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.07 Other | | 0.1603 | | | 18.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456000 -392.56329 -392.56329 147.91594 -88.762664 12.103091 520.40739 -392.56329 0 1456100 -392.56638 -392.56638 5.5565148 16.797432 -11.870864 11.742976 -392.56638 0 1456200 -392.56639 -392.56639 -0.37967296 0.20326738 -1.1366469 -0.20563936 -392.56639 0 1456300 -392.56639 -392.56639 0.7684041 0.71328772 1.1545799 0.43734472 -392.56639 0 1456400 -392.56639 -392.56639 -0.025623664 0.016883559 -0.051275301 -0.042479249 -392.56639 0 1456500 -392.56639 -392.56639 -0.014235022 -0.073384382 -0.0027123045 0.03339162 -392.56639 0 1456600 -392.56639 -392.56639 0.0053961455 0.0047455604 0.0068305489 0.0046123274 -392.56639 0 1456694 -392.56639 -392.56639 -0.00055629213 -0.00091327095 -0.0012456335 0.00049002808 -392.56639 0 Loop time of 0.993702 on 1 procs for 694 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 = -392.563290705 -392.566394286 -392.566394286 Force two-norm initial, final = 0.660392 2.56462e-06 Force max component initial, final = 0.627319 1.50187e-06 Final line search alpha, max atom move = 1 1.50187e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83811 | 0.83811 | 0.83811 | 0.0 | 84.34 Neigh | 0.05307 | 0.05307 | 0.05307 | 0.0 | 5.34 Comm | 0.017517 | 0.017517 | 0.017517 | 0.0 | 1.76 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.06 Other | | 0.08425 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13143 ave 13143 max 13143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13143 Ave neighs/atom = 113.302 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456694 -392.51504 -392.51504 119.14209 -86.332799 15.120623 428.63843 -392.51504 0 1456700 -392.51659 -392.51659 0.59205536 64.973651 -25.941738 -37.255747 -392.51659 0 1456800 -392.51721 -392.51721 1.482104 1.3101013 2.5115261 0.62468452 -392.51721 0 1456900 -392.51721 -392.51721 -0.32352613 -0.37697353 -0.22793733 -0.36566755 -392.51721 0 1457000 -392.51721 -392.51721 -0.087803797 0.0047417488 -0.19279615 -0.075356985 -392.51721 0 1457100 -392.51721 -392.51721 -6.8175636e-05 0.019421329 -0.014447285 -0.0051785711 -392.51721 0 1457200 -392.51721 -392.51721 -0.00082718884 -0.0006939214 0.0034153815 -0.0052030266 -392.51721 0 1457201 -392.51721 -392.51721 0.0028358927 0.0018610263 0.0041240263 0.0025226256 -392.51721 0 Loop time of 0.479333 on 1 procs for 507 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.5150415 -392.517209019 -392.517209019 Force two-norm initial, final = 0.54791 6.30209e-06 Force max component initial, final = 0.516833 4.97344e-06 Final line search alpha, max atom move = 1 4.97344e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39276 | 0.39276 | 0.39276 | 0.0 | 81.94 Neigh | 0.030335 | 0.030335 | 0.030335 | 0.0 | 6.33 Comm | 0.013568 | 0.013568 | 0.013568 | 0.0 | 2.83 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.10 Other | | 0.04206 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457201 -392.47435 -392.47435 113.0656 -38.822762 19.694814 358.32475 -392.47435 0 1457300 -392.4759 -392.4759 -4.8186368 -6.4736521 -4.6427013 -3.3395571 -392.4759 0 1457400 -392.4759 -392.4759 -0.044245932 -0.12914959 -0.015270789 0.011682582 -392.4759 0 1457500 -392.4759 -392.4759 0.48534795 0.50242451 0.2809631 0.67265623 -392.4759 0 1457600 -392.4759 -392.4759 0.0015498224 -0.00098794036 0.0035654847 0.0020719228 -392.4759 0 1457700 -392.4759 -392.4759 2.2220991e-06 1.0400405e-05 -4.8233148e-06 1.0892069e-06 -392.4759 0 1457702 -392.4759 -392.4759 3.7734452e-08 3.2198374e-08 1.8154323e-07 -1.0053825e-07 -392.4759 0 Loop time of 0.609287 on 1 procs for 501 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 = -392.474352202 -392.475903235 -392.475903235 Force two-norm initial, final = 0.452835 1.20594e-09 Force max component initial, final = 0.432147 2.81729e-10 Final line search alpha, max atom move = 1 2.81729e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48094 | 0.48094 | 0.48094 | 0.0 | 78.93 Neigh | 0.026133 | 0.026133 | 0.026133 | 0.0 | 4.29 Comm | 0.013457 | 0.013457 | 0.013457 | 0.0 | 2.21 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.09 Other | | 0.08811 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13130 ave 13130 max 13130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13130 Ave neighs/atom = 113.19 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457702 -392.44312 -392.44312 100.81574 -0.46182758 18.886848 284.0222 -392.44312 0 1457800 -392.44411 -392.44411 -5.2271514 -3.2209748 -9.5001909 -2.9602886 -392.44411 0 1457900 -392.44412 -392.44412 0.72310075 0.8750601 0.87033799 0.42390416 -392.44412 0 1458000 -392.44412 -392.44412 0.2624392 -0.022366729 0.21584993 0.59383441 -392.44412 0 1458100 -392.44412 -392.44412 -0.068092801 -0.18171673 0.019137759 -0.041699433 -392.44412 0 1458200 -392.44412 -392.44412 -0.032207211 0.037399655 -0.060185502 -0.073835784 -392.44412 0 1458300 -392.44412 -392.44412 -0.00078352033 -0.0082919584 0.0063912909 -0.00044989347 -392.44412 0 1458400 -392.44412 -392.44412 -0.0025269169 -0.0022453485 -0.0020931443 -0.0032422579 -392.44412 0 1458500 -392.44412 -392.44412 2.0695734e-08 -1.2966473e-07 1.4833865e-06 -1.2916346e-06 -392.44412 0 1458597 -392.44412 -392.44412 -5.1554848e-09 -1.2653461e-08 -1.3119715e-08 1.0306722e-08 -392.44412 0 Loop time of 1.05215 on 1 procs for 895 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 = -392.443121623 -392.444115796 -392.444115796 Force two-norm initial, final = 0.357229 2.57037e-11 Force max component initial, final = 0.342609 1.58288e-11 Final line search alpha, max atom move = 1 1.58288e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8815 | 0.8815 | 0.8815 | 0.0 | 83.78 Neigh | 0.029521 | 0.029521 | 0.029521 | 0.0 | 2.81 Comm | 0.059935 | 0.059935 | 0.059935 | 0.0 | 5.70 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.08 Other | | 0.08015 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458597 -392.42209 -392.42209 75.834031 12.857279 13.845644 200.79917 -392.42209 0 1458600 -392.42214 -392.42214 111.81655 83.700618 82.197284 169.55175 -392.42214 0 1458700 -392.42259 -392.42259 3.6729075 -0.80605716 3.8758355 7.9489443 -392.42259 0 1458800 -392.4226 -392.4226 0.018317387 0.38495263 -0.93272217 0.6027217 -392.4226 0 1458900 -392.4226 -392.4226 0.044196283 -0.098745635 0.14445467 0.086879812 -392.4226 0 1458991 -392.4226 -392.4226 0.025022016 0.021403018 0.01809629 0.035566741 -392.4226 0 Loop time of 0.265995 on 1 procs for 394 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.422093606 -392.422597077 -392.422597077 Force two-norm initial, final = 0.252909 5.47954e-05 Force max component initial, final = 0.242265 4.29118e-05 Final line search alpha, max atom move = 1 4.29118e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21403 | 0.21403 | 0.21403 | 0.0 | 80.46 Neigh | 0.014431 | 0.014431 | 0.014431 | 0.0 | 5.43 Comm | 0.0094349 | 0.0094349 | 0.0094349 | 0.0 | 3.55 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.13 Other | | 0.02767 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13128 ave 13128 max 13128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13128 Ave neighs/atom = 113.172 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458991 -392.41102 -392.41102 40.840985 4.309994 7.1322457 111.08071 -392.41102 0 1459000 -392.41114 -392.41114 -44.31892 -66.439331 -2.5042706 -64.013158 -392.41114 0 1459100 -392.41118 -392.41118 -0.48300681 -0.67513279 -0.30499564 -0.46889199 -392.41118 0 1459200 -392.41118 -392.41118 0.013888468 0.032026378 0.018985408 -0.0093463813 -392.41118 0 1459298 -392.41118 -392.41118 0.0040566997 0.00073601155 0.0036276434 0.0078064441 -392.41118 0 Loop time of 0.178146 on 1 procs for 307 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 = -392.411021106 -392.411176997 -392.411176997 Force two-norm initial, final = 0.139577 1.19458e-05 Force max component initial, final = 0.134039 9.4199e-06 Final line search alpha, max atom move = 1 9.4199e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14735 | 0.14735 | 0.14735 | 0.0 | 82.71 Neigh | 0.0070271 | 0.0070271 | 0.0070271 | 0.0 | 3.94 Comm | 0.0060425 | 0.0060425 | 0.0060425 | 0.0 | 3.39 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.03 Modify | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.11 Other | | 0.01748 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13119 ave 13119 max 13119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13119 Ave neighs/atom = 113.095 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459298 -392.40929 -392.40929 7.4722471 0.74589976 -1.1519423 22.822784 -392.40929 0 1459300 -392.4093 -392.4093 0.32960797 2.5243833 2.6783312 -4.2138906 -392.4093 0 1459400 -392.40931 -392.40931 0.02723602 -0.83634164 0.77929066 0.13875905 -392.40931 0 1459500 -392.40931 -392.40931 -0.092030563 -0.15076947 0.0071729015 -0.13249512 -392.40931 0 1459600 -392.40931 -392.40931 0.0052606964 0.0079344814 -0.0043083797 0.012155987 -392.40931 0 1459700 -392.40931 -392.40931 -0.0050056056 0.0088912718 -0.015427034 -0.008481054 -392.40931 0 1459800 -392.40931 -392.40931 -7.1402316e-07 -3.6752821e-06 3.3453389e-06 -1.8121263e-06 -392.40931 0 1459900 -392.40931 -392.40931 1.7230395e-08 1.6109204e-08 1.6673281e-08 1.89087e-08 -392.40931 0 1459901 -392.40931 -392.40931 -2.573167e-08 -2.8167557e-08 -3.0541872e-08 -1.8485581e-08 -392.40931 0 Loop time of 0.381904 on 1 procs for 603 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.409294603 -392.409305295 -392.409305295 Force two-norm initial, final = 0.0292593 7.01059e-11 Force max component initial, final = 0.0275421 3.6858e-11 Final line search alpha, max atom move = 1 3.6858e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32333 | 0.32333 | 0.32333 | 0.0 | 84.66 Neigh | 0.0038109 | 0.0038109 | 0.0038109 | 0.0 | 1.00 Comm | 0.012599 | 0.012599 | 0.012599 | 0.0 | 3.30 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.14 Other | | 0.04151 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13092 ave 13092 max 13092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13092 Ave neighs/atom = 112.862 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459901 -392.41683 -392.41683 -22.700452 5.202546 -9.8263568 -63.477544 -392.41683 0 1460000 -392.4169 -392.4169 -0.18217823 0.66814813 -0.32881204 -0.88587077 -392.4169 0 1460100 -392.4169 -392.4169 -0.065728661 -0.1458321 0.065779342 -0.11713323 -392.4169 0 1460200 -392.4169 -392.4169 -0.066606227 -0.037395009 -0.084732595 -0.077691076 -392.4169 0 1460300 -392.4169 -392.4169 0.003779998 0.0060474778 0.014729722 -0.0094372053 -392.4169 0 1460400 -392.4169 -392.4169 0.0025438579 0.0022176364 0.0012408014 0.004173136 -392.4169 0 1460460 -392.4169 -392.4169 0.0032057512 0.022964764 -0.010693621 -0.0026538894 -392.4169 0 Loop time of 0.447766 on 1 procs for 559 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 = -392.416831577 -392.416898071 -392.416898071 Force two-norm initial, final = 0.0816693 3.09168e-05 Force max component initial, final = 0.0766045 2.77122e-05 Final line search alpha, max atom move = 1 2.77122e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37447 | 0.37447 | 0.37447 | 0.0 | 83.63 Neigh | 0.0076637 | 0.0076637 | 0.0076637 | 0.0 | 1.71 Comm | 0.011603 | 0.011603 | 0.011603 | 0.0 | 2.59 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.11 Other | | 0.05347 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13084 ave 13084 max 13084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13084 Ave neighs/atom = 112.793 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460460 -392.43415 -392.43415 -59.981235 -7.0906103 -17.533775 -155.31932 -392.43415 0 1460500 -392.43447 -392.43447 -0.57488292 0.11595316 -0.37709928 -1.4635026 -392.43447 0 1460600 -392.43449 -392.43449 -0.58900105 -0.44501013 -0.95342749 -0.36856554 -392.43449 0 1460700 -392.43449 -392.43449 0.011539718 -0.041181918 0.11039725 -0.034596177 -392.43449 0 1460800 -392.43449 -392.43449 0.27884332 0.24823716 0.39751122 0.19078157 -392.43449 0 1460892 -392.43449 -392.43449 -0.039349553 -0.042843996 -0.060067054 -0.015137609 -392.43449 0 Loop time of 0.620458 on 1 procs for 432 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 = -392.43415152 -392.434487587 -392.434487587 Force two-norm initial, final = 0.196628 9.10152e-05 Force max component initial, final = 0.18743 7.24773e-05 Final line search alpha, max atom move = 1 7.24773e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55416 | 0.55416 | 0.55416 | 0.0 | 89.31 Neigh | 0.0097172 | 0.0097172 | 0.0097172 | 0.0 | 1.57 Comm | 0.022745 | 0.022745 | 0.022745 | 0.0 | 3.67 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.07 Other | | 0.03333 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13089 ave 13089 max 13089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13089 Ave neighs/atom = 112.836 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460892 -392.4618 -392.4618 -90.664749 -5.3364402 -23.744033 -242.91377 -392.4618 0 1460900 -392.46236 -392.46236 23.898067 39.771185 8.1575519 23.765464 -392.46236 0 1461000 -392.46258 -392.46258 -2.7722142 -10.72021 2.0886761 0.31489135 -392.46258 0 1461100 -392.46259 -392.46259 -0.35839904 -1.0954865 -0.4102905 0.43057986 -392.46259 0 1461200 -392.46259 -392.46259 -0.076957498 -0.64568487 0.28028647 0.13452591 -392.46259 0 1461300 -392.46259 -392.46259 -0.21543502 -0.36375192 -0.24949632 -0.033056826 -392.46259 0 1461400 -392.46259 -392.46259 -0.011738111 -0.00080748783 -0.011128544 -0.023278302 -392.46259 0 1461500 -392.46259 -392.46259 0.0012789633 -0.0022443791 0.00045944879 0.0056218204 -392.46259 0 1461538 -392.46259 -392.46259 0.00012928298 0.00034011457 0.00025148649 -0.00020375212 -392.46259 0 Loop time of 1.06061 on 1 procs for 646 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 = -392.461799831 -392.462587383 -392.462587383 Force two-norm initial, final = 0.306184 6.50291e-07 Force max component initial, final = 0.293098 4.10302e-07 Final line search alpha, max atom move = 1 4.10302e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89094 | 0.89094 | 0.89094 | 0.0 | 84.00 Neigh | 0.022162 | 0.022162 | 0.022162 | 0.0 | 2.09 Comm | 0.062288 | 0.062288 | 0.062288 | 0.0 | 5.87 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.07 Other | | 0.08429 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13106 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13106 Ave neighs/atom = 112.983 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461538 -392.4996 -392.4996 -108.64281 20.850198 -26.265337 -320.51329 -392.4996 0 1461600 -392.5009 -392.5009 -1.5702538 -2.117964 -3.8937662 1.3009689 -392.5009 0 1461700 -392.50094 -392.50094 -0.39755858 -0.44275598 -1.0903489 0.34042911 -392.50094 0 1461800 -392.50094 -392.50094 -0.0059962452 0.020015572 -0.041542496 0.003538188 -392.50094 0 1461900 -392.50094 -392.50094 -0.0058137663 -0.013954942 0.0010136998 -0.0045000565 -392.50094 0 1461973 -392.50094 -392.50094 -4.1186309e-06 -1.5282764e-05 1.0769491e-05 -7.84262e-06 -392.50094 0 Loop time of 0.548805 on 1 procs for 435 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.499602638 -392.500939004 -392.500939004 Force two-norm initial, final = 0.40368 7.56092e-08 Force max component initial, final = 0.38666 1.84319e-08 Final line search alpha, max atom move = 1 1.84319e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41713 | 0.41713 | 0.41713 | 0.0 | 76.01 Neigh | 0.051852 | 0.051852 | 0.051852 | 0.0 | 9.45 Comm | 0.040816 | 0.040816 | 0.040816 | 0.0 | 7.44 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.08 Other | | 0.03847 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461973 -392.54638 -392.54638 -113.55747 67.079897 -22.422483 -385.32983 -392.54638 0 1462000 -392.54814 -392.54814 -74.370081 -44.421035 -78.63108 -100.05813 -392.54814 0 1462100 -392.54828 -392.54828 -2.5208545 -3.7056811 1.2831502 -5.1400326 -392.54828 0 1462200 -392.54828 -392.54828 -0.037315478 0.14727223 -0.01915107 -0.2400676 -392.54828 0 1462300 -392.54828 -392.54828 0.18289188 0.10753223 0.14977683 0.29136659 -392.54828 0 1462400 -392.54828 -392.54828 -0.00141254 -0.0081244154 -0.0032723887 0.007159184 -392.54828 0 1462456 -392.54828 -392.54828 0.0007806916 0.02131952 -0.0053874208 -0.013590025 -392.54828 0 Loop time of 0.450581 on 1 procs for 483 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 = -392.546381755 -392.548283579 -392.548283579 Force two-norm initial, final = 0.489932 3.14264e-05 Force max component initial, final = 0.464754 2.57051e-05 Final line search alpha, max atom move = 1 2.57051e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36123 | 0.36123 | 0.36123 | 0.0 | 80.17 Neigh | 0.028051 | 0.028051 | 0.028051 | 0.0 | 6.23 Comm | 0.014915 | 0.014915 | 0.014915 | 0.0 | 3.31 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.12 Other | | 0.04574 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462456 -392.60026 -392.60026 -121.8389 98.072362 -16.994459 -446.59461 -392.60026 0 1462500 -392.60266 -392.60266 -6.9649042 1.5100331 5.6772658 -28.082011 -392.60266 0 1462600 -392.6028 -392.6028 -2.6571862 -4.0809947 -1.115085 -2.775479 -392.6028 0 1462700 -392.6028 -392.6028 -1.543247 -1.4704158 -2.5401341 -0.61919098 -392.6028 0 1462800 -392.6028 -392.6028 -2.5905919 -6.0709094 0.63745338 -2.3383198 -392.6028 0 1462900 -392.60281 -392.60281 0.0045067962 -0.033959882 0.02307451 0.024405761 -392.60281 0 1463000 -392.60281 -392.60281 0.015782111 -0.004208016 0.085996859 -0.03444251 -392.60281 0 1463053 -392.60281 -392.60281 -8.0000314e-05 -0.00087732813 0.00012107177 0.00051625541 -392.60281 0 Loop time of 0.963122 on 1 procs for 597 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.600258644 -392.602808086 -392.602808086 Force two-norm initial, final = 0.571505 2.71285e-06 Force max component initial, final = 0.538526 1.0575e-06 Final line search alpha, max atom move = 1 1.0575e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74203 | 0.74203 | 0.74203 | 0.0 | 77.04 Neigh | 0.079415 | 0.079415 | 0.079415 | 0.0 | 8.25 Comm | 0.017765 | 0.017765 | 0.017765 | 0.0 | 1.84 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.07 Other | | 0.1231 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463053 -392.66037 -392.66037 -159.22896 66.061848 -16.447681 -527.30103 -392.66037 0 1463100 -392.66379 -392.66379 -19.322177 8.778593 -17.017724 -49.727401 -392.66379 0 1463200 -392.66392 -392.66392 -3.778731 -5.5040394 -4.3840534 -1.4481002 -392.66392 0 1463300 -392.66393 -392.66393 -0.044276797 -0.53707683 1.3573274 -0.95308099 -392.66393 0 1463400 -392.66393 -392.66393 -0.06101244 -0.0366414 -0.045962017 -0.1004339 -392.66393 0 1463500 -392.66393 -392.66393 -4.8666462e-06 2.0847802e-05 -7.116223e-06 -2.8331518e-05 -392.66393 0 1463600 -392.66393 -392.66393 -9.759583e-08 -1.3807793e-08 1.659396e-06 -1.9383757e-06 -392.66393 0 1463697 -392.66393 -392.66393 1.2377078e-08 2.7881507e-08 2.3798082e-08 -1.4548354e-08 -392.66393 0 Loop time of 0.581449 on 1 procs for 644 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.660366159 -392.663926271 -392.663926271 Force two-norm initial, final = 0.664008 4.8092e-11 Force max component initial, final = 0.635694 3.35973e-11 Final line search alpha, max atom move = 1 3.35973e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45014 | 0.45014 | 0.45014 | 0.0 | 77.42 Neigh | 0.03832 | 0.03832 | 0.03832 | 0.0 | 6.59 Comm | 0.018752 | 0.018752 | 0.018752 | 0.0 | 3.22 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.13 Other | | 0.07336 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 113.328 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463697 -392.72742 -392.72742 -201.4102 33.625723 -26.803644 -611.05267 -392.72742 0 1463700 -392.72791 -392.72791 210.07779 -68.963791 77.595916 621.60123 -392.72791 0 1463800 -392.73212 -392.73212 -38.33242 -62.79861 -51.608008 -0.59064209 -392.73212 0 1463900 -392.73219 -392.73219 -0.34467886 -0.26540719 -0.197685 -0.57094437 -392.73219 0 1464000 -392.73219 -392.73219 -0.38822406 -0.56291407 -0.57163642 -0.030121695 -392.73219 0 1464100 -392.73219 -392.73219 -0.102662 0.074304966 -0.39128667 0.0089957011 -392.73219 0 1464200 -392.73219 -392.73219 -0.003605909 0.017716993 -0.037204782 0.0086700624 -392.73219 0 1464300 -392.73219 -392.73219 -0.0006961852 -0.00093511443 -0.00046468562 -0.00068875556 -392.73219 0 1464400 -392.73219 -392.73219 -9.4840109e-06 -6.2175115e-06 -8.3613035e-06 -1.3873218e-05 -392.73219 0 1464496 -392.73219 -392.73219 1.0918727e-07 1.4020875e-07 1.0119866e-07 8.6154399e-08 -392.73219 0 Loop time of 1.31468 on 1 procs for 799 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 = -392.727417559 -392.732186943 -392.732186943 Force two-norm initial, final = 0.763883 2.33635e-10 Force max component initial, final = 0.736437 1.68886e-10 Final line search alpha, max atom move = 1 1.68886e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0036 | 1.0036 | 1.0036 | 0.0 | 76.34 Neigh | 0.067004 | 0.067004 | 0.067004 | 0.0 | 5.10 Comm | 0.052608 | 0.052608 | 0.052608 | 0.0 | 4.00 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.07 Other | | 0.1904 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13156 Ave neighs/atom = 113.414 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464496 -392.80157 -392.80157 -233.38739 7.5754167 -34.764814 -672.97277 -392.80157 0 1464500 -392.80349 -392.80349 -853.43446 -1227.0159 -907.05942 -426.22805 -392.80349 0 1464600 -392.80721 -392.80721 -21.383576 -28.58568 -6.1120476 -29.453001 -392.80721 0 1464700 -392.80726 -392.80726 1.3712527 3.6064612 -1.7833675 2.2906643 -392.80726 0 1464800 -392.80726 -392.80726 0.77014001 1.6889916 -0.42018257 1.041611 -392.80726 0 1464900 -392.80727 -392.80727 0.23690559 0.89691716 0.17133507 -0.35753548 -392.80727 0 1465000 -392.80727 -392.80727 0.075611991 -0.21098808 0.2598903 0.17793375 -392.80727 0 1465100 -392.80727 -392.80727 0.017352692 0.025960191 0.021740933 0.0043569522 -392.80727 0 1465200 -392.80727 -392.80727 -0.00024162492 -0.073012572 0.047164216 0.025123481 -392.80727 0 1465269 -392.80727 -392.80727 0.0044029054 0.0039492713 0.010170964 -0.00091151916 -392.80727 0 Loop time of 1.2073 on 1 procs for 773 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 = -392.801571654 -392.807265541 -392.807265541 Force two-norm initial, final = 0.839492 1.323e-05 Force max component initial, final = 0.810752 1.22485e-05 Final line search alpha, max atom move = 1 1.22485e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94275 | 0.94275 | 0.94275 | 0.0 | 78.09 Neigh | 0.10565 | 0.10565 | 0.10565 | 0.0 | 8.75 Comm | 0.034108 | 0.034108 | 0.034108 | 0.0 | 2.83 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.07 Other | | 0.1238 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13156 Ave neighs/atom = 113.414 Neighbor list builds = 112 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465269 -392.88062 -392.88062 -236.88332 -4.6307154 -21.532068 -684.48719 -392.88062 0 1465300 -392.88597 -392.88597 -17.449267 -1.6447647 -145.21182 94.508785 -392.88597 0 1465400 -392.88642 -392.88642 16.251599 14.311207 10.236507 24.207084 -392.88642 0 1465500 -392.88643 -392.88643 -0.35856747 0.31799552 -0.56519717 -0.82850076 -392.88643 0 1465600 -392.88643 -392.88643 -0.39132093 -0.25408771 -0.39865001 -0.52122508 -392.88643 0 1465700 -392.88643 -392.88643 0.13958812 -0.18692609 0.67137242 -0.065681953 -392.88643 0 1465800 -392.88643 -392.88643 0.073991102 0.2214287 -0.11225767 0.11280228 -392.88643 0 1465900 -392.88643 -392.88643 0.033715325 0.041869777 0.10533586 -0.046059667 -392.88643 0 1466000 -392.88643 -392.88643 -0.049153472 -0.052880543 -0.049201703 -0.045378169 -392.88643 0 1466100 -392.88643 -392.88643 3.5161233e-06 2.3261128e-06 4.0417848e-06 4.1804724e-06 -392.88643 0 1466177 -392.88643 -392.88643 6.4242269e-08 -4.9246773e-07 4.4626754e-07 2.3892699e-07 -392.88643 0 Loop time of 0.95204 on 1 procs for 908 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.880620666 -392.88642661 -392.88642661 Force two-norm initial, final = 0.853138 8.95463e-10 Force max component initial, final = 0.824276 5.92692e-10 Final line search alpha, max atom move = 1 5.92692e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75499 | 0.75499 | 0.75499 | 0.0 | 79.30 Neigh | 0.050319 | 0.050319 | 0.050319 | 0.0 | 5.29 Comm | 0.05155 | 0.05155 | 0.05155 | 0.0 | 5.41 Output | 0.012871 | 0.012871 | 0.012871 | 0.0 | 1.35 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.08 Other | | 0.08156 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466177 -392.95918 -392.95918 -216.17836 -13.479909 2.8756977 -637.93087 -392.95918 0 1466200 -392.96364 -392.96364 -98.276796 -32.795712 -173.07971 -88.954962 -392.96364 0 1466300 -392.96421 -392.96421 14.934026 33.880918 14.909058 -3.9878969 -392.96421 0 1466400 -392.96422 -392.96422 0.83940651 0.97070716 0.10209559 1.4454168 -392.96422 0 1466500 -392.96422 -392.96422 0.43388554 1.2582994 0.37742153 -0.33406431 -392.96422 0 1466600 -392.96422 -392.96422 0.046313585 -0.78489962 0.88706645 0.036773921 -392.96422 0 1466700 -392.96422 -392.96422 -0.0016452609 0.040374487 -0.056702954 0.011392684 -392.96422 0 1466800 -392.96422 -392.96422 0.0010396382 0.001367825 -0.00066586332 0.0024169528 -392.96422 0 1466882 -392.96422 -392.96422 -1.0970391e-05 1.5242369e-05 -1.3973253e-05 -3.4180289e-05 -392.96422 0 Loop time of 0.466488 on 1 procs for 705 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.959176792 -392.964219567 -392.964219567 Force two-norm initial, final = 0.795752 1.89501e-06 Force max component initial, final = 0.767906 5.09104e-07 Final line search alpha, max atom move = 1 5.09104e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37082 | 0.37082 | 0.37082 | 0.0 | 79.49 Neigh | 0.030516 | 0.030516 | 0.030516 | 0.0 | 6.54 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 3.57 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.13 Other | | 0.04775 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13213 ave 13213 max 13213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13213 Ave neighs/atom = 113.905 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466882 -393.02998 -393.02998 -177.27301 -31.070871 33.958075 -534.70624 -393.02998 0 1466900 -393.03319 -393.03319 -3.7853244 -17.080773 0.23448296 5.490317 -393.03319 0 1467000 -393.03359 -393.03359 -1.7058316 -7.9527668 0.53146592 2.3038061 -393.03359 0 1467100 -393.03359 -393.03359 0.09608051 0.44956061 0.32856217 -0.48988125 -393.03359 0 1467200 -393.0336 -393.0336 -1.5048819 -2.2279324 -0.97426352 -1.3124498 -393.0336 0 1467300 -393.0336 -393.0336 -0.0051622419 0.0052692444 0.0091792523 -0.029935222 -393.0336 0 1467400 -393.0336 -393.0336 -0.00095457018 -0.0036122482 -0.0023155234 0.0030640611 -393.0336 0 1467500 -393.0336 -393.0336 -3.6033453e-06 -1.0404005e-05 7.3470403e-08 -4.7950154e-07 -393.0336 0 1467519 -393.0336 -393.0336 5.8834656e-05 6.0962393e-05 7.5482596e-05 4.0058979e-05 -393.0336 0 Loop time of 0.56181 on 1 procs for 637 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.029975575 -393.033595399 -393.033595399 Force two-norm initial, final = 0.67067 1.28613e-07 Force max component initial, final = 0.643434 9.08031e-08 Final line search alpha, max atom move = 1 9.08031e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48494 | 0.48494 | 0.48494 | 0.0 | 86.32 Neigh | 0.020708 | 0.020708 | 0.020708 | 0.0 | 3.69 Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 2.50 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.10 Other | | 0.04142 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467519 -393.08564 -393.08564 -128.71015 -64.513521 68.709355 -390.32627 -393.08564 0 1467600 -393.08766 -393.08766 6.5364025 12.15261 4.5668786 2.889719 -393.08766 0 1467700 -393.08767 -393.08767 -0.4301598 -1.4712046 1.3260768 -1.1453516 -393.08767 0 1467800 -393.08767 -393.08767 -0.80141126 0.35047073 -2.2293247 -0.52537981 -393.08767 0 1467900 -393.08768 -393.08768 0.20991846 0.1684969 0.22723237 0.23402611 -393.08768 0 1468000 -393.08768 -393.08768 -0.00031523013 -9.2985629e-05 -0.00074456178 -0.00010814299 -393.08768 0 1468054 -393.08768 -393.08768 0.00063311902 1.0095332e-05 0.00070669112 0.0011825706 -393.08768 0 Loop time of 0.418858 on 1 procs for 535 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 = -393.085642337 -393.087675312 -393.087675312 Force two-norm initial, final = 0.502686 1.71201e-06 Force max component initial, final = 0.469578 1.42289e-06 Final line search alpha, max atom move = 1 1.42289e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3197 | 0.3197 | 0.3197 | 0.0 | 76.33 Neigh | 0.03774 | 0.03774 | 0.03774 | 0.0 | 9.01 Comm | 0.025589 | 0.025589 | 0.025589 | 0.0 | 6.11 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.11 Other | | 0.03529 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13209 ave 13209 max 13209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13209 Ave neighs/atom = 113.871 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468054 -393.1214 -393.1214 -85.011245 -118.16606 98.053387 -234.92106 -393.1214 0 1468100 -393.12219 -393.12219 -3.8827854 -3.8857699 -3.0521557 -4.7104305 -393.12219 0 1468200 -393.12222 -393.12222 -0.039991581 -0.6957421 0.017762333 0.55800502 -393.12222 0 1468300 -393.12222 -393.12222 0.066643014 -0.24226229 -0.16835149 0.61054282 -393.12222 0 1468400 -393.12222 -393.12222 0.26524352 0.37949678 0.15979573 0.25643805 -393.12222 0 1468500 -393.12222 -393.12222 0.069763146 0.24646795 0.069101977 -0.10628048 -393.12222 0 1468600 -393.12222 -393.12222 0.0055644142 -0.026653257 0.0078806374 0.035465862 -393.12222 0 1468700 -393.12222 -393.12222 -0.031532994 -0.024990006 -0.017005364 -0.052603612 -393.12222 0 1468800 -393.12222 -393.12222 0.00010526671 0.0083234498 -0.0029351827 -0.005072467 -393.12222 0 1468900 -393.12222 -393.12222 4.2920348e-06 -0.00012361958 -2.6241475e-05 0.00016273716 -393.12222 0 1469000 -393.12222 -393.12222 1.2014646e-07 -5.1108069e-08 3.1437674e-07 9.7170714e-08 -393.12222 0 1469049 -393.12222 -393.12222 -1.3728578e-09 -1.191169e-08 -6.7928016e-09 1.4585919e-08 -393.12222 0 Loop time of 0.749889 on 1 procs for 995 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 = -393.121403148 -393.122219326 -393.122219326 Force two-norm initial, final = 0.349211 2.48161e-11 Force max component initial, final = 0.282572 1.75458e-11 Final line search alpha, max atom move = 1 1.75458e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58539 | 0.58539 | 0.58539 | 0.0 | 78.06 Neigh | 0.029796 | 0.029796 | 0.029796 | 0.0 | 3.97 Comm | 0.021508 | 0.021508 | 0.021508 | 0.0 | 2.87 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.11 Other | | 0.1122 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13205 ave 13205 max 13205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13205 Ave neighs/atom = 113.836 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469049 -393.13585 -393.13585 -30.742822 -146.98827 136.31409 -81.554285 -393.13585 0 1469100 -393.136 -393.136 1.1983832 2.4728117 -0.86405788 1.9863958 -393.136 0 1469200 -393.136 -393.136 -0.57597974 0.34606063 -1.5000581 -0.57394172 -393.136 0 1469300 -393.136 -393.136 -1.0373862 -1.1533545 -1.5801962 -0.37860798 -393.136 0 1469400 -393.136 -393.136 -0.0076117363 -0.0034420211 -0.020549052 0.001155864 -393.136 0 1469500 -393.136 -393.136 -1.4335282e-05 -9.1183374e-05 3.0934531e-05 1.7242996e-05 -393.136 0 1469600 -393.136 -393.136 -1.8440307e-06 2.5311443e-05 9.6058634e-06 -4.0449398e-05 -393.136 0 1469700 -393.136 -393.136 -1.7160798e-07 9.0508698e-07 -1.2207749e-06 -1.9913604e-07 -393.136 0 1469800 -393.136 -393.136 -7.3196557e-08 -5.5754392e-08 -9.2137031e-08 -7.169825e-08 -393.136 0 1469819 -393.136 -393.136 -7.072463e-09 -6.5949899e-09 -9.0272921e-09 -5.595107e-09 -393.136 0 Loop time of 0.564903 on 1 procs for 770 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 = -393.135848337 -393.136000723 -393.136000723 Force two-norm initial, final = 0.262641 1.56952e-11 Force max component initial, final = 0.176784 1.08543e-11 Final line search alpha, max atom move = 1 1.08543e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49173 | 0.49173 | 0.49173 | 0.0 | 87.05 Neigh | 0.0055344 | 0.0055344 | 0.0055344 | 0.0 | 0.98 Comm | 0.015594 | 0.015594 | 0.015594 | 0.0 | 2.76 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.12 Other | | 0.05126 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469819 -393.13031 -393.13031 14.830598 -174.08993 167.51335 51.06837 -393.13031 0 1469900 -393.13042 -393.13042 1.4860434 0.31775273 3.4008135 0.73956392 -393.13042 0 1470000 -393.13042 -393.13042 -0.047142586 0.076941745 -0.31721918 0.098849672 -393.13042 0 1470100 -393.13042 -393.13042 -0.024120161 0.015197345 -0.072708722 -0.014849106 -393.13042 0 1470200 -393.13042 -393.13042 -0.00017816669 -0.009316966 0.0056482863 0.0031341796 -393.13042 0 1470300 -393.13042 -393.13042 -5.2521833e-08 3.4845247e-05 6.7178526e-06 -4.1720665e-05 -393.13042 0 1470391 -393.13042 -393.13042 6.6048635e-08 9.3980138e-08 8.3171867e-08 2.0993899e-08 -393.13042 0 Loop time of 0.3593 on 1 procs for 572 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.130314202 -393.130419683 -393.130419683 Force two-norm initial, final = 0.297903 2.29751e-10 Force max component initial, final = 0.209371 1.13059e-10 Final line search alpha, max atom move = 1 1.13059e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30448 | 0.30448 | 0.30448 | 0.0 | 84.74 Neigh | 0.0035524 | 0.0035524 | 0.0035524 | 0.0 | 0.99 Comm | 0.011846 | 0.011846 | 0.011846 | 0.0 | 3.30 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.15 Other | | 0.03879 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13186 Ave neighs/atom = 113.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470391 -393.10826 -393.10826 47.37347 -199.18314 182.23433 159.06923 -393.10826 0 1470400 -393.1086 -393.1086 15.941254 15.124171 26.991154 5.7084381 -393.1086 0 1470500 -393.10868 -393.10868 0.79754468 -1.0104976 1.3698817 2.0332499 -393.10868 0 1470600 -393.10868 -393.10868 -0.48607429 -0.8656729 -0.56960014 -0.022949826 -393.10868 0 1470700 -393.10868 -393.10868 -0.16204795 -0.15178561 -0.34192476 0.0075665324 -393.10868 0 1470800 -393.10868 -393.10868 -0.0017991815 -0.0037692931 -0.0005638371 -0.0010644142 -393.10868 0 1470811 -393.10868 -393.10868 -0.001199236 -0.00073949418 -0.0013111767 -0.0015470372 -393.10868 0 Loop time of 0.438357 on 1 procs for 420 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 = -393.108261216 -393.108682419 -393.108682419 Force two-norm initial, final = 0.381769 1.34625e-05 Force max component initial, final = 0.239554 2.89521e-06 Final line search alpha, max atom move = 1 2.89521e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38866 | 0.38866 | 0.38866 | 0.0 | 88.66 Neigh | 0.01072 | 0.01072 | 0.01072 | 0.0 | 2.45 Comm | 0.0094922 | 0.0094922 | 0.0094922 | 0.0 | 2.17 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.09 Other | | 0.02899 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13173 ave 13173 max 13173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13173 Ave neighs/atom = 113.56 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470811 -393.13775 -393.13775 -49.991369 -0.76319346 41.528068 -190.73898 -393.13775 0 1470900 -393.13826 -393.13826 7.2916338 3.7439784 13.784119 4.3468041 -393.13826 0 1471000 -393.13826 -393.13826 -0.052821218 -0.072739575 0.15465356 -0.24037764 -393.13826 0 1471100 -393.13826 -393.13826 -0.0050404783 0.0027555095 -0.018487237 0.00061029294 -393.13826 0 1471200 -393.13826 -393.13826 0.00040945676 -0.00083286831 0.0015772127 0.00048402587 -393.13826 0 1471300 -393.13826 -393.13826 2.2990266e-05 0.0001017018 5.8623964e-05 -9.1354963e-05 -393.13826 0 1471400 -393.13826 -393.13826 1.0759267e-06 1.0076583e-06 8.3075034e-07 1.3893716e-06 -393.13826 0 1471500 -393.13826 -393.13826 4.2752765e-10 6.2984252e-09 -1.0098857e-08 5.0830145e-09 -393.13826 0 1471511 -393.13826 -393.13826 -1.5092052e-08 -1.9712956e-08 -9.6963702e-09 -1.5866828e-08 -393.13826 0 Loop time of 0.460421 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.137747512 -393.138263365 -393.138263365 Force two-norm initial, final = 0.245324 3.27709e-11 Force max component initial, final = 0.229411 2.3708e-11 Final line search alpha, max atom move = 1 2.3708e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38058 | 0.38058 | 0.38058 | 0.0 | 82.66 Neigh | 0.014277 | 0.014277 | 0.014277 | 0.0 | 3.10 Comm | 0.015589 | 0.015589 | 0.015589 | 0.0 | 3.39 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.15 Other | | 0.04917 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13173 ave 13173 max 13173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13173 Ave neighs/atom = 113.56 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471511 -393.10838 -393.10838 51.155562 -228.19045 185.61235 196.04479 -393.10838 0 1471600 -393.10896 -393.10896 7.9169247 3.480616 15.334282 4.9358755 -393.10896 0 1471700 -393.10897 -393.10897 0.0707367 0.077169144 0.076148987 0.058891968 -393.10897 0 1471800 -393.10897 -393.10897 0.026495192 0.027405332 0.01708356 0.034996684 -393.10897 0 1471900 -393.10897 -393.10897 0.002247065 -0.026917448 -0.00017007673 0.03382872 -393.10897 0 1472000 -393.10897 -393.10897 -0.00044402019 -0.00048646159 -0.00040234222 -0.00044325677 -393.10897 0 1472100 -393.10897 -393.10897 -1.6295111e-05 -1.5330934e-05 -1.3876567e-05 -1.9677832e-05 -393.10897 0 1472200 -393.10897 -393.10897 -4.0680748e-07 -4.3865008e-07 -4.4324977e-07 -3.3852258e-07 -393.10897 0 1472300 -393.10897 -393.10897 1.0364481e-08 1.0767283e-08 2.5860498e-09 1.7740109e-08 -393.10897 0 1472318 -393.10897 -393.10897 1.9670882e-08 4.5899098e-09 1.7304338e-08 3.7118399e-08 -393.10897 0 Loop time of 0.530206 on 1 procs for 807 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.108377181 -393.1089666 -393.1089666 Force two-norm initial, final = 0.431438 5.12723e-11 Force max component initial, final = 0.274439 4.46365e-11 Final line search alpha, max atom move = 1 4.46365e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4412 | 0.4412 | 0.4412 | 0.0 | 83.21 Neigh | 0.013146 | 0.013146 | 0.013146 | 0.0 | 2.48 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 3.34 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.15 Other | | 0.05721 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13165 ave 13165 max 13165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13165 Ave neighs/atom = 113.491 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472318 -393.07233 -393.07233 70.901603 -199.58937 171.68043 240.61375 -393.07233 0 1472400 -393.07314 -393.07314 6.4850537 4.6972325 3.2653041 11.492624 -393.07314 0 1472500 -393.07314 -393.07314 0.36199576 -0.28931299 0.48282568 0.89247459 -393.07314 0 1472600 -393.07314 -393.07314 0.0041286207 0.1005292 -0.034841844 -0.053301489 -393.07314 0 1472700 -393.07314 -393.07314 0.013988954 0.016097779 0.012377486 0.013491597 -393.07314 0 1472800 -393.07314 -393.07314 0.0011950639 0.00071132203 0.0016097761 0.0012640937 -393.07314 0 1472900 -393.07314 -393.07314 -7.0912931e-08 -3.8721907e-06 -3.5116228e-06 7.1710747e-06 -393.07314 0 1473000 -393.07314 -393.07314 -4.7929857e-07 -3.0875553e-07 -6.4234479e-07 -4.8679538e-07 -393.07314 0 1473100 -393.07314 -393.07314 -2.179453e-09 -1.1232415e-08 5.1959354e-09 -5.01879e-10 -393.07314 0 1473130 -393.07314 -393.07314 3.1139483e-08 2.3287024e-08 2.9417678e-08 4.0713748e-08 -393.07314 0 Loop time of 0.776732 on 1 procs for 812 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 = -393.072328984 -393.07314201 -393.07314201 Force two-norm initial, final = 0.438127 6.68697e-11 Force max component initial, final = 0.289398 4.89629e-11 Final line search alpha, max atom move = 1 4.89629e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66064 | 0.66064 | 0.66064 | 0.0 | 85.05 Neigh | 0.015123 | 0.015123 | 0.015123 | 0.0 | 1.95 Comm | 0.017868 | 0.017868 | 0.017868 | 0.0 | 2.30 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.09 Other | | 0.08223 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473130 -393.03588 -393.03588 95.704679 -121.82553 153.72703 255.21254 -393.03588 0 1473200 -393.03675 -393.03675 -3.7747899 -5.5385422 -0.91091153 -4.8749159 -393.03675 0 1473300 -393.03676 -393.03676 0.41273514 -1.1103884 0.5892111 1.7593827 -393.03676 0 1473400 -393.03676 -393.03676 0.24536432 -0.27536224 -0.35545422 1.3669094 -393.03676 0 1473500 -393.03676 -393.03676 0.013214391 -0.16504415 0.3262594 -0.12157208 -393.03676 0 1473600 -393.03676 -393.03676 -0.0097640392 -0.056323214 0.026790664 0.00024043257 -393.03676 0 1473604 -393.03676 -393.03676 -0.046594208 -0.033072427 -0.07832891 -0.028381288 -393.03676 0 Loop time of 0.300023 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.035882264 -393.036762041 -393.036762041 Force two-norm initial, final = 0.398647 0.000109526 Force max component initial, final = 0.306984 9.42187e-05 Final line search alpha, max atom move = 1 9.42187e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24825 | 0.24825 | 0.24825 | 0.0 | 82.74 Neigh | 0.0095999 | 0.0095999 | 0.0095999 | 0.0 | 3.20 Comm | 0.01014 | 0.01014 | 0.01014 | 0.0 | 3.38 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.14 Other | | 0.03151 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473604 -393.00401 -393.00401 97.935379 -58.955988 126.34239 226.41974 -393.00401 0 1473700 -393.00472 -393.00472 -0.7366908 -8.8758627 15.870975 -9.2051844 -393.00472 0 1473800 -393.00472 -393.00472 0.49772979 0.89176173 -0.022237222 0.62366485 -393.00472 0 1473900 -393.00472 -393.00472 0.28072578 0.32232243 0.27288698 0.24696793 -393.00472 0 1474000 -393.00472 -393.00472 0.087443702 0.036050033 0.16105003 0.065231039 -393.00472 0 1474100 -393.00472 -393.00472 0.030660816 0.011409781 0.059230992 0.021341677 -393.00472 0 1474200 -393.00472 -393.00472 0.0030784679 0.0033199774 0.0028754896 0.0030399367 -393.00472 0 1474294 -393.00472 -393.00472 0.0054079157 0.0019272998 0.0091330848 0.0051633625 -393.00472 0 Loop time of 0.598046 on 1 procs for 690 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 = -393.004005172 -393.004718887 -393.004718887 Force two-norm initial, final = 0.331503 1.2926e-05 Force max component initial, final = 0.272384 1.09878e-05 Final line search alpha, max atom move = 1 1.09878e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52381 | 0.52381 | 0.52381 | 0.0 | 87.59 Neigh | 0.009994 | 0.009994 | 0.009994 | 0.0 | 1.67 Comm | 0.015068 | 0.015068 | 0.015068 | 0.0 | 2.52 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.11 Other | | 0.04844 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13181 ave 13181 max 13181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13181 Ave neighs/atom = 113.629 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474294 -392.97931 -392.97931 76.719954 -34.813754 92.700268 172.27335 -392.97931 0 1474300 -392.97964 -392.97964 -2.2651481 -49.236643 -5.8962743 48.337474 -392.97964 0 1474400 -392.97974 -392.97974 -0.41875386 0.028181109 0.60674767 -1.8911903 -392.97974 0 1474500 -392.97975 -392.97975 -0.0093820108 0.006129225 -0.075784731 0.041509474 -392.97975 0 1474600 -392.97975 -392.97975 -0.0031935426 -0.006908311 -0.0032182958 0.00054597916 -392.97975 0 1474661 -392.97975 -392.97975 0.0012804389 -0.00077874204 0.0034846158 0.0011354429 -392.97975 0 Loop time of 0.446564 on 1 procs for 367 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 = -392.979314592 -392.979748402 -392.979748402 Force two-norm initial, final = 0.248592 4.51685e-06 Force max component initial, final = 0.207273 4.19282e-06 Final line search alpha, max atom move = 1 4.19282e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39305 | 0.39305 | 0.39305 | 0.0 | 88.02 Neigh | 0.0095522 | 0.0095522 | 0.0095522 | 0.0 | 2.14 Comm | 0.018406 | 0.018406 | 0.018406 | 0.0 | 4.12 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.07 Other | | 0.02516 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474661 -392.9626 -392.9626 44.516549 -32.529992 56.94041 109.13923 -392.9626 0 1474700 -392.96278 -392.96278 1.4570268 1.2306317 1.2780243 1.8624243 -392.96278 0 1474800 -392.96278 -392.96278 0.25449323 0.62454843 0.33718432 -0.19825307 -392.96278 0 1474900 -392.96278 -392.96278 0.20528707 0.18595321 -0.0093830506 0.43929103 -392.96278 0 1475000 -392.96278 -392.96278 0.021948041 0.015587145 0.026554948 0.023702032 -392.96278 0 1475100 -392.96278 -392.96278 -0.0020836369 -0.012623805 0.024185985 -0.017813091 -392.96278 0 1475200 -392.96278 -392.96278 -0.00019627523 -0.00026191245 0.00094352104 -0.0012704343 -392.96278 0 1475300 -392.96278 -392.96278 -7.9601864e-06 -1.966324e-06 2.5899679e-06 -2.4504203e-05 -392.96278 0 1475345 -392.96278 -392.96278 7.1569141e-06 5.4199016e-06 8.9066006e-06 7.1442401e-06 -392.96278 0 Loop time of 0.523929 on 1 procs for 684 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 = -392.96260257 -392.962782893 -392.962782893 Force two-norm initial, final = 0.159287 2.07157e-08 Force max component initial, final = 0.131326 1.07176e-08 Final line search alpha, max atom move = 1 1.07176e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45799 | 0.45799 | 0.45799 | 0.0 | 87.42 Neigh | 0.0059853 | 0.0059853 | 0.0059853 | 0.0 | 1.14 Comm | 0.013037 | 0.013037 | 0.013037 | 0.0 | 2.49 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.11 Other | | 0.04622 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13160 Ave neighs/atom = 113.448 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475345 -392.95399 -392.95399 15.404539 -22.465324 22.413717 46.265223 -392.95399 0 1475400 -392.95402 -392.95402 -0.30958137 1.4316004 -0.44062078 -1.9197237 -392.95402 0 1475500 -392.95402 -392.95402 -0.17495538 -0.61665292 0.048194965 0.043591821 -392.95402 0 1475600 -392.95402 -392.95402 0.0039584568 0.00047090516 0.0094635463 0.0019409189 -392.95402 0 1475622 -392.95402 -392.95402 0.014402269 0.023507373 0.012071068 0.0076283657 -392.95402 0 Loop time of 0.195328 on 1 procs for 277 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.953987692 -392.954021377 -392.954021377 Force two-norm initial, final = 0.0699889 4.30283e-05 Force max component initial, final = 0.0556739 2.82894e-05 Final line search alpha, max atom move = 1 2.82894e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16315 | 0.16315 | 0.16315 | 0.0 | 83.53 Neigh | 0.003499 | 0.003499 | 0.003499 | 0.0 | 1.79 Comm | 0.0065427 | 0.0065427 | 0.0065427 | 0.0 | 3.35 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.15 Other | | 0.02178 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475622 -392.95355 -392.95355 -4.8900808 8.1477508 -10.778022 -12.039971 -392.95355 0 1475700 -392.95355 -392.95355 -0.80843287 -0.5835815 -1.1385031 -0.70321401 -392.95355 0 1475800 -392.95355 -392.95355 0.38644977 0.46681477 0.56681467 0.12571986 -392.95355 0 1475900 -392.95355 -392.95355 0.054348706 0.10528607 0.096550244 -0.038790194 -392.95355 0 1476000 -392.95355 -392.95355 0.00098024339 -0.00091529144 -0.014589478 0.0184455 -392.95355 0 1476100 -392.95355 -392.95355 0.00015224765 3.5762572e-05 0.00020572323 0.00021525715 -392.95355 0 1476200 -392.95355 -392.95355 6.5404552e-08 2.0391361e-08 2.5546003e-08 1.5027629e-07 -392.95355 0 1476259 -392.95355 -392.95355 -6.5326546e-08 -9.2228161e-08 8.4324308e-08 -1.8807579e-07 -392.95355 0 Loop time of 0.467815 on 1 procs for 637 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 = -392.953545378 -392.953553219 -392.953553219 Force two-norm initial, final = 0.0238469 2.74849e-10 Force max component initial, final = 0.0144888 2.26329e-10 Final line search alpha, max atom move = 1 2.26329e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38091 | 0.38091 | 0.38091 | 0.0 | 81.42 Neigh | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.25 Comm | 0.012903 | 0.012903 | 0.012903 | 0.0 | 2.76 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.11 Other | | 0.07216 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 113.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476259 -392.96145 -392.96145 -29.829766 26.240207 -43.993794 -71.73571 -392.96145 0 1476300 -392.96155 -392.96155 1.1538382 13.148601 -8.463091 -1.2239954 -392.96155 0 1476400 -392.96156 -392.96156 -1.0639995 -0.09149347 -0.77803757 -2.3224674 -392.96156 0 1476500 -392.96156 -392.96156 0.079751795 -0.14189057 0.065745332 0.31540062 -392.96156 0 1476600 -392.96156 -392.96156 -0.037746192 0.1151926 0.021983984 -0.25041516 -392.96156 0 1476700 -392.96156 -392.96156 0.0029067029 0.0030493602 0.0028652186 0.0028055298 -392.96156 0 1476800 -392.96156 -392.96156 1.2632285e-05 7.8929859e-05 -8.6921496e-05 4.5888493e-05 -392.96156 0 1476900 -392.96156 -392.96156 0.00018118313 0.00017322498 0.00016767457 0.00020264982 -392.96156 0 1476967 -392.96156 -392.96156 -7.510447e-11 1.0209299e-06 9.6171015e-07 -1.9828653e-06 -392.96156 0 Loop time of 0.752846 on 1 procs for 708 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 = -392.961453557 -392.961556226 -392.961556226 Force two-norm initial, final = 0.111042 4.2167e-09 Force max component initial, final = 0.0863255 2.38617e-09 Final line search alpha, max atom move = 1 2.38617e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63295 | 0.63295 | 0.63295 | 0.0 | 84.07 Neigh | 0.013319 | 0.013319 | 0.013319 | 0.0 | 1.77 Comm | 0.040096 | 0.040096 | 0.040096 | 0.0 | 5.33 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.08 Other | | 0.06576 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476967 -392.97787 -392.97787 -59.042963 30.622536 -77.453274 -130.29815 -392.97787 0 1477000 -392.97817 -392.97817 -1.7646678 15.164613 -13.511357 -6.9472595 -392.97817 0 1477100 -392.97819 -392.97819 -0.20569584 -0.31199466 0.045921144 -0.351014 -392.97819 0 1477200 -392.97819 -392.97819 -0.51596541 -0.80864108 -0.23492867 -0.50432649 -392.97819 0 1477300 -392.97819 -392.97819 -0.33623523 -0.2868305 -0.46012138 -0.2617538 -392.97819 0 1477400 -392.97819 -392.97819 -0.0039776588 -0.0052159821 -0.0015235356 -0.0051934587 -392.97819 0 1477500 -392.97819 -392.97819 -0.0023119728 -0.0025912039 -0.00214364 -0.0022010745 -392.97819 0 1477600 -392.97819 -392.97819 -2.5041612e-07 -1.8884481e-06 8.8935134e-07 2.4784842e-07 -392.97819 0 1477700 -392.97819 -392.97819 8.4161226e-07 7.7521543e-07 5.1655988e-07 1.2330615e-06 -392.97819 0 1477771 -392.97819 -392.97819 -3.0024747e-09 -6.8485862e-10 -3.5334527e-09 -4.7891127e-09 -392.97819 0 Loop time of 0.505732 on 1 procs for 804 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 = -392.977871213 -392.978187676 -392.978187676 Force two-norm initial, final = 0.19449 8.43751e-12 Force max component initial, final = 0.156791 5.76294e-12 Final line search alpha, max atom move = 1 5.76294e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41979 | 0.41979 | 0.41979 | 0.0 | 83.01 Neigh | 0.012269 | 0.012269 | 0.012269 | 0.0 | 2.43 Comm | 0.016111 | 0.016111 | 0.016111 | 0.0 | 3.19 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.13 Other | | 0.05679 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477771 -393.00251 -393.00251 -81.389513 43.388865 -109.69487 -177.86253 -393.00251 0 1477800 -393.00306 -393.00306 11.784704 11.56639 16.200225 7.5874952 -393.00306 0 1477900 -393.00309 -393.00309 0.10883803 -0.071132354 0.058364031 0.3392824 -393.00309 0 1478000 -393.00309 -393.00309 -0.20850017 -0.13997753 -0.22008591 -0.26543706 -393.00309 0 1478100 -393.00309 -393.00309 -0.0086626165 -0.051892814 0.039770511 -0.013865546 -393.00309 0 1478200 -393.00309 -393.00309 -2.8136117e-05 -0.00027404047 0.00025937229 -6.9740176e-05 -393.00309 0 1478254 -393.00309 -393.00309 1.1735485e-06 8.1533737e-07 8.5132204e-07 1.8539861e-06 -393.00309 0 Loop time of 0.331564 on 1 procs for 483 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.00250856 -393.003092318 -393.003092318 Force two-norm initial, final = 0.267812 6.86238e-09 Force max component initial, final = 0.214006 2.23079e-09 Final line search alpha, max atom move = 1 2.23079e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27266 | 0.27266 | 0.27266 | 0.0 | 82.23 Neigh | 0.012419 | 0.012419 | 0.012419 | 0.0 | 3.75 Comm | 0.011109 | 0.011109 | 0.011109 | 0.0 | 3.35 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.13 Other | | 0.03487 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13191 ave 13191 max 13191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13191 Ave neighs/atom = 113.716 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478254 -393.03355 -393.03355 -80.844672 93.753251 -136.40584 -199.88143 -393.03355 0 1478300 -393.03425 -393.03425 -23.466702 -32.612353 -7.9058043 -29.88195 -393.03425 0 1478400 -393.0343 -393.0343 -0.080942233 0.071053613 -0.25870149 -0.055178826 -393.0343 0 1478500 -393.03431 -393.03431 -0.13267815 -0.15525756 -0.081247279 -0.16152961 -393.03431 0 1478600 -393.03431 -393.03431 -0.076293493 -0.032766631 -0.071218983 -0.12489487 -393.03431 0 1478700 -393.03431 -393.03431 0.01127039 0.014206861 0.0069153898 0.01268892 -393.03431 0 1478768 -393.03431 -393.03431 -2.4348982e-05 -0.0002195462 0.0001907112 -4.4211945e-05 -393.03431 0 Loop time of 0.644754 on 1 procs for 514 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.033548865 -393.034305452 -393.034305452 Force two-norm initial, final = 0.323826 4.94141e-07 Force max component initial, final = 0.240468 2.64049e-07 Final line search alpha, max atom move = 1 2.64049e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54708 | 0.54708 | 0.54708 | 0.0 | 84.85 Neigh | 0.035804 | 0.035804 | 0.035804 | 0.0 | 5.55 Comm | 0.012651 | 0.012651 | 0.012651 | 0.0 | 1.96 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.07 Other | | 0.04867 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478768 -393.06685 -393.06685 -58.510417 172.09178 -155.54718 -192.07585 -393.06685 0 1478800 -393.06755 -393.06755 -28.92261 -31.554224 -6.1886283 -49.024978 -393.06755 0 1478900 -393.0676 -393.0676 -3.7110962 -11.752508 5.0919697 -4.4727502 -393.0676 0 1479000 -393.0676 -393.0676 -0.22973178 -0.23392399 -0.39601498 -0.059256385 -393.0676 0 1479100 -393.0676 -393.0676 -0.18280606 -0.10195463 -0.047486171 -0.39897736 -393.0676 0 1479200 -393.0676 -393.0676 0.023421015 0.071435307 -0.017982383 0.01681012 -393.0676 0 1479300 -393.0676 -393.0676 -0.00074037945 0.00018378253 -0.0016310333 -0.00077388755 -393.0676 0 1479400 -393.0676 -393.0676 0.00013233142 -0.00012398859 0.00017563004 0.0003453528 -393.0676 0 1479500 -393.0676 -393.0676 -8.8113139e-08 -4.8718673e-07 -3.7515609e-07 5.980034e-07 -393.0676 0 1479600 -393.0676 -393.0676 -5.2253385e-09 -1.0517176e-08 1.8352333e-10 -5.3423631e-09 -393.0676 0 1479650 -393.0676 -393.0676 -3.3011404e-09 -1.8082926e-09 -5.4116788e-10 -7.5539607e-09 -393.0676 0 Loop time of 0.598699 on 1 procs for 882 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.066853857 -393.067599013 -393.067599013 Force two-norm initial, final = 0.371871 9.58942e-12 Force max component initial, final = 0.231048 9.08753e-12 Final line search alpha, max atom move = 1 9.08753e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49244 | 0.49244 | 0.49244 | 0.0 | 82.25 Neigh | 0.022206 | 0.022206 | 0.022206 | 0.0 | 3.71 Comm | 0.020024 | 0.020024 | 0.020024 | 0.0 | 3.34 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.14 Other | | 0.06305 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479650 -393.09671 -393.09671 -38.046717 224.92534 -169.88753 -169.17796 -393.09671 0 1479700 -393.09729 -393.09729 3.8275187 -2.2961558 -15.107254 28.885966 -393.09729 0 1479800 -393.09731 -393.09731 -0.67595515 -2.2120522 0.0060521404 0.17813465 -393.09731 0 1479900 -393.09731 -393.09731 -0.78421113 -0.61340998 -1.8787192 0.1394958 -393.09731 0 1480000 -393.09731 -393.09731 -0.21727114 -0.26667109 0.023594571 -0.40873691 -393.09731 0 1480100 -393.09731 -393.09731 -0.32819202 -0.47072973 -0.5767518 0.062905458 -393.09731 0 1480200 -393.09731 -393.09731 -0.085364559 -0.02841843 -0.16278435 -0.064890892 -393.09731 0 1480300 -393.09731 -393.09731 -0.025648307 -0.0097172169 -0.0060406095 -0.061187096 -393.09731 0 1480339 -393.09731 -393.09731 0.023240989 -0.019045902 0.089267789 -0.00049892059 -393.09731 0 Loop time of 0.817205 on 1 procs for 689 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.096707175 -393.097311122 -393.097311122 Force two-norm initial, final = 0.402014 0.000113349 Force max component initial, final = 0.270536 0.000107387 Final line search alpha, max atom move = 1 0.000107387 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65602 | 0.65602 | 0.65602 | 0.0 | 80.28 Neigh | 0.012293 | 0.012293 | 0.012293 | 0.0 | 1.50 Comm | 0.027269 | 0.027269 | 0.027269 | 0.0 | 3.34 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.07 Other | | 0.1209 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480339 -393.11755 -393.11755 -37.874165 211.39656 -188.04173 -136.97732 -393.11755 0 1480400 -393.11793 -393.11793 1.1059566 2.2295037 1.7551 -0.66673393 -393.11793 0 1480500 -393.11794 -393.11794 -0.44717879 -0.3681872 -0.7598704 -0.21347876 -393.11794 0 1480600 -393.11794 -393.11794 -0.89768494 -0.67625094 -0.63039883 -1.386405 -393.11794 0 1480700 -393.11794 -393.11794 -0.90894528 -2.2019105 -2.8827516 2.3578262 -393.11794 0 1480800 -393.11794 -393.11794 0.11093291 0.49456886 -0.28837712 0.126607 -393.11794 0 1480900 -393.11794 -393.11794 0.307453 0.36371868 0.17369947 0.38494083 -393.11794 0 1481000 -393.11794 -393.11794 0.10300621 0.16933015 0.050649192 0.089039279 -393.11794 0 1481100 -393.11794 -393.11794 0.013256241 0.032394492 0.0099368041 -0.0025625732 -393.11794 0 1481200 -393.11794 -393.11794 1.2715838e-06 1.171147e-06 2.2747617e-07 2.4161282e-06 -393.11794 0 1481300 -393.11794 -393.11794 2.6877186e-07 1.5945027e-07 4.9020428e-07 1.5666102e-07 -393.11794 0 1481314 -393.11794 -393.11794 -6.9944658e-09 -1.8234805e-08 1.6415917e-09 -4.3901842e-09 -393.11794 0 Loop time of 1.07885 on 1 procs for 975 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 = -393.117545312 -393.117937829 -393.117937829 Force two-norm initial, final = 0.382031 2.69082e-11 Force max component initial, final = 0.254247 2.19221e-11 Final line search alpha, max atom move = 1 2.19221e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91551 | 0.91551 | 0.91551 | 0.0 | 84.86 Neigh | 0.016158 | 0.016158 | 0.016158 | 0.0 | 1.50 Comm | 0.023741 | 0.023741 | 0.023741 | 0.0 | 2.20 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.09 Other | | 0.1222 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481314 -393.1242 -393.1242 -28.84153 176.77217 -193.35967 -69.937088 -393.1242 0 1481400 -393.12434 -393.12434 -0.065942305 -0.072968675 0.0016944505 -0.12655269 -393.12434 0 1481500 -393.12434 -393.12434 -0.63591531 -0.085199737 -0.87674007 -0.94580612 -393.12434 0 1481600 -393.12434 -393.12434 -0.15200988 -0.29190691 -0.10897919 -0.055143537 -393.12434 0 1481700 -393.12434 -393.12434 -0.02525856 0.22145049 -0.071337747 -0.22588842 -393.12434 0 1481746 -393.12434 -393.12434 0.080269211 0.064236224 0.090242284 0.086329126 -393.12434 0 Loop time of 0.367818 on 1 procs for 432 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.124202606 -393.124337204 -393.124337204 Force two-norm initial, final = 0.327048 0.000170448 Force max component initial, final = 0.23254 0.000108553 Final line search alpha, max atom move = 1 0.000108553 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31948 | 0.31948 | 0.31948 | 0.0 | 86.86 Neigh | 0.0045655 | 0.0045655 | 0.0045655 | 0.0 | 1.24 Comm | 0.0099726 | 0.0099726 | 0.0099726 | 0.0 | 2.71 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.11 Other | | 0.03331 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481746 -393.11272 -393.11272 6.4353538 149.59458 -175.68674 45.398218 -393.11272 0 1481800 -393.11284 -393.11284 1.9307982 6.383994 1.6443286 -2.235928 -393.11284 0 1481900 -393.11284 -393.11284 0.53813658 0.41874088 0.93635988 0.25930898 -393.11284 0 1482000 -393.11284 -393.11284 0.95804927 1.9119984 0.46273982 0.49940959 -393.11284 0 1482100 -393.11284 -393.11284 -2.0355765 -2.4653359 -2.2896157 -1.3517778 -393.11284 0 1482200 -393.11284 -393.11284 -0.040446841 0.093696719 -0.14649522 -0.068542021 -393.11284 0 1482300 -393.11284 -393.11284 -0.031805612 -0.021945487 -0.018582784 -0.054888566 -393.11284 0 1482400 -393.11284 -393.11284 -0.0575136 -0.032910212 0.012255931 -0.15188652 -393.11284 0 1482495 -393.11284 -393.11284 0.00057937296 -0.012100342 0.0099825797 0.003855881 -393.11284 0 Loop time of 0.731234 on 1 procs for 749 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 = -393.112715782 -393.112842391 -393.112842391 Force two-norm initial, final = 0.284419 1.95499e-05 Force max component initial, final = 0.211276 1.45485e-05 Final line search alpha, max atom move = 1 1.45485e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6194 | 0.6194 | 0.6194 | 0.0 | 84.71 Neigh | 0.0088 | 0.0088 | 0.0088 | 0.0 | 1.20 Comm | 0.0172 | 0.0172 | 0.0172 | 0.0 | 2.35 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.09 Other | | 0.08499 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13227 ave 13227 max 13227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13227 Ave neighs/atom = 114.026 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482495 -393.08082 -393.08082 62.856433 129.22243 -141.94967 201.29653 -393.08082 0 1482500 -393.08137 -393.08137 -117.37178 -99.968853 -140.45843 -111.68806 -393.08137 0 1482600 -393.08157 -393.08157 -0.88315495 0.26232639 -1.6860485 -1.2257428 -393.08157 0 1482700 -393.08157 -393.08157 2.6255242 2.8048945 2.8531286 2.2185496 -393.08157 0 1482800 -393.08157 -393.08157 -0.00014737824 0.0053220274 -0.0065576711 0.00079350891 -393.08157 0 1482900 -393.08157 -393.08157 0.005393237 -0.016574192 0.019898738 0.012855164 -393.08157 0 1483000 -393.08157 -393.08157 4.1572447e-08 -1.7910254e-07 -2.417176e-07 5.4553748e-07 -393.08157 0 1483041 -393.08157 -393.08157 2.5130735e-08 -4.925508e-08 3.0722743e-08 9.3924542e-08 -393.08157 0 Loop time of 0.554822 on 1 procs for 546 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 = -393.080815543 -393.081572869 -393.081572869 Force two-norm initial, final = 0.345737 1.40921e-10 Force max component initial, final = 0.242077 1.12941e-10 Final line search alpha, max atom move = 1 1.12941e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43963 | 0.43963 | 0.43963 | 0.0 | 79.24 Neigh | 0.016918 | 0.016918 | 0.016918 | 0.0 | 3.05 Comm | 0.013756 | 0.013756 | 0.013756 | 0.0 | 2.48 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.10 Other | | 0.08387 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483041 -393.02917 -393.02917 112.92643 83.426608 -109.24053 364.5932 -393.02917 0 1483100 -393.03118 -393.03118 -3.0646569 7.5371556 -2.0722931 -14.658833 -393.03118 0 1483200 -393.03123 -393.03123 -0.17274462 -0.21515042 0.12032598 -0.42340942 -393.03123 0 1483300 -393.03123 -393.03123 0.31978896 0.15096873 0.38483038 0.42356776 -393.03123 0 1483400 -393.03123 -393.03123 -0.028368668 0.024888145 0.033965233 -0.14395938 -393.03123 0 1483500 -393.03123 -393.03123 -0.047428635 0.11200023 -0.12056151 -0.13372463 -393.03123 0 1483600 -393.03123 -393.03123 0.0073279357 0.012112197 0.0039755514 0.0058960586 -393.03123 0 1483608 -393.03123 -393.03123 -0.0064729453 -0.0033043451 -0.0086377578 -0.0074767331 -393.03123 0 Loop time of 0.85197 on 1 procs for 567 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 = -393.029173004 -393.031226149 -393.031226149 Force two-norm initial, final = 0.49052 1.43558e-05 Force max component initial, final = 0.438499 1.03922e-05 Final line search alpha, max atom move = 1 1.03922e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66802 | 0.66802 | 0.66802 | 0.0 | 78.41 Neigh | 0.028908 | 0.028908 | 0.028908 | 0.0 | 3.39 Comm | 0.06629 | 0.06629 | 0.06629 | 0.0 | 7.78 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.07 Other | | 0.08804 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483608 -392.96177 -392.96177 169.69144 50.857816 -66.620152 524.83665 -392.96177 0 1483700 -392.96555 -392.96555 -1.6989474 8.7281105 -5.6334681 -8.1914847 -392.96555 0 1483800 -392.96558 -392.96558 0.8328319 2.9689528 -0.81128378 0.34082665 -392.96558 0 1483900 -392.96558 -392.96558 -1.581985 -1.6540418 -0.85545715 -2.2364559 -392.96558 0 1484000 -392.96558 -392.96558 -0.16373536 -0.038185556 -0.099719309 -0.35330121 -392.96558 0 1484100 -392.96558 -392.96558 -0.033239666 0.039612545 -0.070291435 -0.069040108 -392.96558 0 1484200 -392.96558 -392.96558 -0.004650052 0.00027761966 -0.0074527887 -0.006774987 -392.96558 0 1484300 -392.96558 -392.96558 0.0001510747 0.00016062777 0.00021582526 7.6771065e-05 -392.96558 0 1484400 -392.96558 -392.96558 2.0979368e-10 8.471668e-08 -7.6360495e-08 -7.7268046e-09 -392.96558 0 1484405 -392.96558 -392.96558 -1.7721877e-08 1.3957154e-08 -8.4368108e-08 1.7245324e-08 -392.96558 0 Loop time of 1.18339 on 1 procs for 797 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 = -392.961770887 -392.965579106 -392.965579106 Force two-norm initial, final = 0.668937 1.05878e-10 Force max component initial, final = 0.631334 1.01524e-10 Final line search alpha, max atom move = 1 1.01524e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93029 | 0.93029 | 0.93029 | 0.0 | 78.61 Neigh | 0.048232 | 0.048232 | 0.048232 | 0.0 | 4.08 Comm | 0.050393 | 0.050393 | 0.050393 | 0.0 | 4.26 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.07 Other | | 0.1535 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484405 -392.88563 -392.88563 217.42439 29.941065 -24.119357 646.45147 -392.88563 0 1484500 -392.891 -392.891 -4.1121245 0.080304002 -17.25794 4.8412624 -392.891 0 1484600 -392.89101 -392.89101 0.31059813 0.45661751 1.3429068 -0.86772993 -392.89101 0 1484700 -392.89101 -392.89101 0.27801485 -0.30893965 0.78739588 0.35558834 -392.89101 0 1484800 -392.89101 -392.89101 -0.0080001796 -0.0073820552 -0.014769549 -0.001848935 -392.89101 0 1484900 -392.89101 -392.89101 5.09394e-06 -0.00017171873 3.1311281e-05 0.00015568927 -392.89101 0 1485000 -392.89101 -392.89101 4.7004884e-06 -3.5519535e-05 -2.6255083e-05 7.5876083e-05 -392.89101 0 1485100 -392.89101 -392.89101 -2.5308446e-08 2.6256872e-07 -2.2560348e-07 -1.1289058e-07 -392.89101 0 1485197 -392.89101 -392.89101 2.2599889e-10 5.5862071e-09 1.069578e-09 -5.9777884e-09 -392.89101 0 Loop time of 0.677875 on 1 procs for 792 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 = -392.88562681 -392.891011511 -392.891011511 Force two-norm initial, final = 0.813443 1.50041e-11 Force max component initial, final = 0.777835 7.19128e-12 Final line search alpha, max atom move = 1 7.19128e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56777 | 0.56777 | 0.56777 | 0.0 | 83.76 Neigh | 0.037975 | 0.037975 | 0.037975 | 0.0 | 5.60 Comm | 0.017787 | 0.017787 | 0.017787 | 0.0 | 2.62 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.10 Other | | 0.05353 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485197 -392.80768 -392.80768 239.95805 5.9920117 5.1136231 708.76851 -392.80768 0 1485200 -392.80837 -392.80837 411.13096 296.75699 251.54254 685.09336 -392.80837 0 1485300 -392.81383 -392.81383 16.104735 1.0925558 34.972945 12.248703 -392.81383 0 1485400 -392.81387 -392.81387 0.043576854 -0.13859002 0.0046909829 0.2646296 -392.81387 0 1485500 -392.81387 -392.81387 -0.079187976 -0.26682838 0.031341859 -0.0020774021 -392.81387 0 1485600 -392.81387 -392.81387 -0.10107485 -0.12627633 -0.040339985 -0.13660823 -392.81387 0 1485700 -392.81387 -392.81387 -0.00010636537 3.8617358e-05 -6.463851e-05 -0.00029307494 -392.81387 0 1485717 -392.81387 -392.81387 0.00096017322 0.00090915455 0.0013815568 0.00058980828 -392.81387 0 Loop time of 0.564515 on 1 procs for 520 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.807678308 -392.813866211 -392.813866211 Force two-norm initial, final = 0.888951 2.16878e-06 Force max component initial, final = 0.853117 1.66356e-06 Final line search alpha, max atom move = 1 1.66356e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47057 | 0.47057 | 0.47057 | 0.0 | 83.36 Neigh | 0.045151 | 0.045151 | 0.045151 | 0.0 | 8.00 Comm | 0.012649 | 0.012649 | 0.012649 | 0.0 | 2.24 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.08 Other | | 0.03557 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485717 -392.73287 -392.73287 241.84681 -13.884016 22.642852 716.7816 -392.73287 0 1485800 -392.73893 -392.73893 -17.035189 -12.343758 -12.220549 -26.54126 -392.73893 0 1485900 -392.73901 -392.73901 0.26332554 -3.1253625 -2.1472329 6.062572 -392.73901 0 1486000 -392.73901 -392.73901 -0.22807612 -0.18950812 -0.55136032 0.05664009 -392.73901 0 1486100 -392.73901 -392.73901 0.02309906 -0.32025978 -0.092792025 0.48234899 -392.73901 0 1486200 -392.73901 -392.73901 -0.0088674857 -0.0086387176 -0.0074850784 -0.010478661 -392.73901 0 1486300 -392.73901 -392.73901 -1.2507704e-06 5.4020067e-06 -1.0291544e-05 1.1372257e-06 -392.73901 0 1486317 -392.73901 -392.73901 9.5845475e-05 0.00011279758 0.00010205949 7.2679353e-05 -392.73901 0 Loop time of 0.405047 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.732870976 -392.739009371 -392.739009371 Force two-norm initial, final = 0.898615 2.0368e-07 Force max component initial, final = 0.863105 1.35905e-07 Final line search alpha, max atom move = 1 1.35905e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32462 | 0.32462 | 0.32462 | 0.0 | 80.14 Neigh | 0.024901 | 0.024901 | 0.024901 | 0.0 | 6.15 Comm | 0.014026 | 0.014026 | 0.014026 | 0.0 | 3.46 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.12 Other | | 0.04088 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486317 -392.664 -392.664 220.28721 -36.965166 19.69075 678.13605 -392.664 0 1486400 -392.66931 -392.66931 -2.7450867 -1.0315366 -2.3037185 -4.9000051 -392.66931 0 1486500 -392.66938 -392.66938 0.10360088 0.37466676 0.30521184 -0.36907595 -392.66938 0 1486600 -392.66938 -392.66938 0.028778394 0.21340091 0.38528336 -0.51234908 -392.66938 0 1486700 -392.66938 -392.66938 0.16873076 -0.50902357 1.0037426 0.011473226 -392.66938 0 1486800 -392.66938 -392.66938 0.012593997 0.0072666656 0.051981871 -0.021466544 -392.66938 0 1486900 -392.66938 -392.66938 0.0054528872 0.019424609 -0.0041238616 0.0010579143 -392.66938 0 1487000 -392.66938 -392.66938 0.035205029 0.062612034 0.021557386 0.021445666 -392.66938 0 1487100 -392.66938 -392.66938 1.1007105e-07 5.65291e-06 -4.1222543e-06 -1.2004426e-06 -392.66938 0 1487200 -392.66938 -392.66938 1.77729e-09 7.5696547e-08 2.7525669e-08 -9.7890346e-08 -392.66938 0 1487204 -392.66938 -392.66938 -3.7638611e-08 -4.7410526e-08 -2.2877367e-08 -4.262794e-08 -392.66938 0 Loop time of 0.797208 on 1 procs for 887 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 = -392.663995375 -392.669383385 -392.669383385 Force two-norm initial, final = 0.850595 8.32549e-11 Force max component initial, final = 0.816905 5.71441e-11 Final line search alpha, max atom move = 1 5.71441e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65747 | 0.65747 | 0.65747 | 0.0 | 82.47 Neigh | 0.0285 | 0.0285 | 0.0285 | 0.0 | 3.57 Comm | 0.019938 | 0.019938 | 0.019938 | 0.0 | 2.50 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.09 Other | | 0.09041 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487204 -392.60201 -392.60201 192.23145 -56.706403 16.60984 616.79091 -392.60201 0 1487300 -392.60639 -392.60639 14.227211 26.109031 21.259906 -4.6873039 -392.60639 0 1487400 -392.6064 -392.6064 1.4894181 1.4438799 3.2091678 -0.18479324 -392.6064 0 1487500 -392.6064 -392.6064 -0.33510214 -0.34855405 0.32570749 -0.98245987 -392.6064 0 1487600 -392.6064 -392.6064 -0.48278874 -0.76081315 -0.41086792 -0.27668515 -392.6064 0 1487700 -392.6064 -392.6064 -0.036526562 -0.027118227 0.0050249053 -0.087486365 -392.6064 0 1487800 -392.6064 -392.6064 -0.064084428 -0.1862607 -0.0005367321 -0.0054558513 -392.6064 0 1487900 -392.6064 -392.6064 -0.032903131 -0.035386999 -0.028659941 -0.034662453 -392.6064 0 1488000 -392.6064 -392.6064 -0.0078385357 -0.0071940343 -0.0051538165 -0.011167756 -392.6064 0 1488100 -392.6064 -392.6064 -0.0015059698 -0.0013712374 -0.0038834662 0.00073679402 -392.6064 0 1488102 -392.6064 -392.6064 -0.00049204988 0.0068230937 -0.0041820425 -0.0041172008 -392.6064 0 Loop time of 0.875545 on 1 procs for 898 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 = -392.602005375 -392.606402046 -392.606402046 Force two-norm initial, final = 0.7751 1.13953e-05 Force max component initial, final = 0.743291 8.22662e-06 Final line search alpha, max atom move = 1 8.22662e-06 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6924 | 0.6924 | 0.6924 | 0.0 | 79.08 Neigh | 0.056487 | 0.056487 | 0.056487 | 0.0 | 6.45 Comm | 0.023197 | 0.023197 | 0.023197 | 0.0 | 2.65 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.10 Other | | 0.1024 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488102 -392.54722 -392.54722 152.1417 -85.986935 19.712452 522.69959 -392.54722 0 1488200 -392.55038 -392.55038 0.22292964 0.19670469 -0.19883943 0.67092366 -392.55038 0 1488300 -392.55039 -392.55039 -0.046943527 -0.040510143 -0.21565062 0.11533018 -392.55039 0 1488400 -392.55039 -392.55039 -0.0042119278 -0.0055279296 0.093260406 -0.10036826 -392.55039 0 1488500 -392.55039 -392.55039 0.0001418956 0.0013985223 -0.0014886441 0.00051580859 -392.55039 0 1488600 -392.55039 -392.55039 4.2507964e-06 1.4249841e-06 2.2593419e-06 9.0680632e-06 -392.55039 0 1488700 -392.55039 -392.55039 2.2414917e-08 1.0798425e-08 3.4087378e-08 2.2358948e-08 -392.55039 0 1488762 -392.55039 -392.55039 7.1931936e-10 5.1568427e-10 8.8981223e-10 7.5246158e-10 -392.55039 0 Loop time of 0.641277 on 1 procs for 660 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 = -392.547222507 -392.550390992 -392.550390992 Force two-norm initial, final = 0.663293 5.03182e-12 Force max component initial, final = 0.630118 1.07291e-12 Final line search alpha, max atom move = 1 1.07291e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50164 | 0.50164 | 0.50164 | 0.0 | 78.23 Neigh | 0.042667 | 0.042667 | 0.042667 | 0.0 | 6.65 Comm | 0.026572 | 0.026572 | 0.026572 | 0.0 | 4.14 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.10 Other | | 0.06965 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488762 -392.49896 -392.49896 123.04161 -81.881404 21.750198 429.25604 -392.49896 0 1488800 -392.50106 -392.50106 10.651058 12.047166 12.953174 6.9528346 -392.50106 0 1488900 -392.50117 -392.50117 -2.9125997 -1.6235738 -3.2132252 -3.9010001 -392.50117 0 1489000 -392.50117 -392.50117 0.030152106 -0.047677224 0.25833547 -0.12020192 -392.50117 0 1489100 -392.50117 -392.50117 0.0093480948 0.011483644 0.009882241 0.0066783993 -392.50117 0 1489120 -392.50117 -392.50117 0.00031621583 0.0086931297 -0.012111337 0.0043668549 -392.50117 0 Loop time of 0.270608 on 1 procs for 358 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 = -392.498962529 -392.50116799 -392.50116799 Force two-norm initial, final = 0.548296 1.87893e-05 Force max component initial, final = 0.517614 1.46069e-05 Final line search alpha, max atom move = 1 1.46069e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21133 | 0.21133 | 0.21133 | 0.0 | 78.10 Neigh | 0.022078 | 0.022078 | 0.022078 | 0.0 | 8.16 Comm | 0.0095494 | 0.0095494 | 0.0095494 | 0.0 | 3.53 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.13 Other | | 0.02724 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13135 ave 13135 max 13135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13135 Ave neighs/atom = 113.233 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489120 -392.45859 -392.45859 116.42252 -33.974299 25.411227 357.83064 -392.45859 0 1489200 -392.46015 -392.46015 -2.4138492 -0.84590401 -3.4208062 -2.9748375 -392.46015 0 1489300 -392.46017 -392.46017 2.5471103 2.1043193 2.7078508 2.8291608 -392.46017 0 1489400 -392.46017 -392.46017 -0.14830706 -0.88835052 0.21689078 0.22653857 -392.46017 0 1489500 -392.46017 -392.46017 -0.0044490322 0.020309622 -0.0139123 -0.019744419 -392.46017 0 1489600 -392.46017 -392.46017 0.01148657 0.11547855 -0.12789928 0.046880433 -392.46017 0 1489700 -392.46017 -392.46017 0.019383658 0.020719214 0.010569711 0.02686205 -392.46017 0 1489800 -392.46017 -392.46017 0.011776431 0.010198206 0.0067023054 0.018428781 -392.46017 0 1489900 -392.46017 -392.46017 1.4471101e-05 0.00013419709 0.00019079977 -0.00028158356 -392.46017 0 1490000 -392.46017 -392.46017 -3.754797e-06 -6.4235439e-06 -6.7399361e-07 -4.1668534e-06 -392.46017 0 1490100 -392.46017 -392.46017 2.4488511e-09 1.5980333e-08 7.4601442e-09 -1.6093924e-08 -392.46017 0 1490108 -392.46017 -392.46017 -9.4906373e-09 -1.9881248e-08 -5.316113e-09 -3.2745508e-09 -392.46017 0 Loop time of 0.715066 on 1 procs for 988 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.458594436 -392.460165505 -392.460165505 Force two-norm initial, final = 0.452303 3.11194e-11 Force max component initial, final = 0.431586 2.3986e-11 Final line search alpha, max atom move = 1 2.3986e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58396 | 0.58396 | 0.58396 | 0.0 | 81.67 Neigh | 0.032592 | 0.032592 | 0.032592 | 0.0 | 4.56 Comm | 0.023913 | 0.023913 | 0.023913 | 0.0 | 3.34 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.14 Other | | 0.07342 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490108 -392.42788 -392.42788 105.40591 5.2372338 27.127024 283.85348 -392.42788 0 1490200 -392.42888 -392.42888 -7.1953879 27.068945 -29.282706 -19.372402 -392.42888 0 1490300 -392.42889 -392.42889 -0.26888958 -0.76040435 0.014488667 -0.060753065 -392.42889 0 1490400 -392.42889 -392.42889 -0.21811974 -0.13421689 -0.57485417 0.05471183 -392.42889 0 1490500 -392.42889 -392.42889 0.061328887 0.10182333 0.024690374 0.057472954 -392.42889 0 1490600 -392.42889 -392.42889 -0.026791507 0.0013533219 -0.044040193 -0.037687649 -392.42889 0 1490700 -392.42889 -392.42889 -0.00010233386 -7.0642472e-05 0.00025922108 -0.0004955802 -392.42889 0 1490800 -392.42889 -392.42889 -6.6103352e-08 -4.2014842e-07 3.0951226e-08 1.9088714e-07 -392.42889 0 1490870 -392.42889 -392.42889 8.9508189e-08 -7.6928993e-08 2.2918728e-07 1.1626628e-07 -392.42889 0 Loop time of 0.684358 on 1 procs for 762 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 = -392.427881097 -392.428890128 -392.428890128 Force two-norm initial, final = 0.358034 4.14019e-10 Force max component initial, final = 0.342436 2.76538e-10 Final line search alpha, max atom move = 1 2.76538e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58083 | 0.58083 | 0.58083 | 0.0 | 84.87 Neigh | 0.021855 | 0.021855 | 0.021855 | 0.0 | 3.19 Comm | 0.018932 | 0.018932 | 0.018932 | 0.0 | 2.77 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.11 Other | | 0.06183 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13126 Ave neighs/atom = 113.155 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490870 -392.40739 -392.40739 79.824068 17.611868 21.910201 199.95013 -392.40739 0 1490900 -392.40787 -392.40787 12.753456 51.50131 1.4088989 -14.649841 -392.40787 0 1491000 -392.4079 -392.4079 3.6441084 7.6663126 -4.5031164 7.7691291 -392.4079 0 1491100 -392.4079 -392.4079 -0.030133093 0.03013095 -0.38387958 0.26334935 -392.4079 0 1491200 -392.4079 -392.4079 0.0019782224 -0.034485226 0.045117336 -0.0046974432 -392.4079 0 1491300 -392.4079 -392.4079 0.0029514496 0.0004428972 0.0042532291 0.0041582226 -392.4079 0 1491400 -392.4079 -392.4079 0.00017224287 0.0020993111 -0.0016078031 2.5220572e-05 -392.4079 0 1491500 -392.4079 -392.4079 1.3849736e-05 2.2441252e-05 9.1356413e-07 1.8194393e-05 -392.4079 0 1491543 -392.4079 -392.4079 -5.3100212e-06 -7.6920507e-06 -4.1984931e-06 -4.0395199e-06 -392.4079 0 Loop time of 0.577305 on 1 procs for 673 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 = -392.40739383 -392.407903457 -392.407903457 Force two-norm initial, final = 0.253275 1.1705e-08 Force max component initial, final = 0.241265 9.28281e-09 Final line search alpha, max atom move = 1 9.28281e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47795 | 0.47795 | 0.47795 | 0.0 | 82.79 Neigh | 0.021945 | 0.021945 | 0.021945 | 0.0 | 3.80 Comm | 0.015908 | 0.015908 | 0.015908 | 0.0 | 2.76 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.11 Other | | 0.06073 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13112 ave 13112 max 13112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13112 Ave neighs/atom = 113.034 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491543 -392.39677 -392.39677 42.11919 6.5464352 11.503682 108.30745 -392.39677 0 1491600 -392.39692 -392.39692 -13.104121 -6.0981265 -26.43664 -6.7775954 -392.39692 0 1491700 -392.39692 -392.39692 -0.14545004 -0.15154629 -0.15503959 -0.12976424 -392.39692 0 1491800 -392.39692 -392.39692 -0.17753114 -0.21423511 -0.11217059 -0.20618773 -392.39692 0 1491900 -392.39692 -392.39692 -0.060113144 -0.064848495 0.14018538 -0.25567631 -392.39692 0 1492000 -392.39692 -392.39692 0.042019158 -0.032071464 -0.014049101 0.17217804 -392.39692 0 1492080 -392.39692 -392.39692 -0.00030021305 -0.0025641899 -0.0088423236 0.010505874 -392.39692 0 Loop time of 0.352197 on 1 procs for 537 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 = -392.396765448 -392.396918804 -392.396918804 Force two-norm initial, final = 0.136862 1.69597e-05 Force max component initial, final = 0.130707 1.26787e-05 Final line search alpha, max atom move = 1 1.26787e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29467 | 0.29467 | 0.29467 | 0.0 | 83.67 Neigh | 0.0078695 | 0.0078695 | 0.0078695 | 0.0 | 2.23 Comm | 0.011616 | 0.011616 | 0.011616 | 0.0 | 3.30 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.15 Other | | 0.03744 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13095 ave 13095 max 13095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13095 Ave neighs/atom = 112.888 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492080 -392.39534 -392.39534 6.4131814 1.4157563 -0.76337926 18.587167 -392.39534 0 1492100 -392.39535 -392.39535 0.50689979 0.71330624 0.5735887 0.23380442 -392.39535 0 1492200 -392.39535 -392.39535 0.066860699 0.60180848 -0.60515809 0.20393171 -392.39535 0 1492300 -392.39535 -392.39535 -0.32041492 0.078339737 -0.84382213 -0.19576238 -392.39535 0 1492400 -392.39535 -392.39535 -0.047038005 -0.030895749 -0.056500536 -0.053717731 -392.39535 0 1492500 -392.39535 -392.39535 -6.7904613e-06 -0.00011519759 8.9573386e-05 5.252822e-06 -392.39535 0 1492600 -392.39535 -392.39535 2.1187911e-08 2.4490498e-08 -6.5539784e-09 4.5627213e-08 -392.39535 0 1492635 -392.39535 -392.39535 3.3774486e-10 3.9454494e-09 -1.2196359e-08 9.264144e-09 -392.39535 0 Loop time of 0.569433 on 1 procs for 555 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 = -392.395337219 -392.395346795 -392.395346795 Force two-norm initial, final = 0.0243873 2.96581e-11 Force max component initial, final = 0.0224331 1.47202e-11 Final line search alpha, max atom move = 1 1.47202e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49784 | 0.49784 | 0.49784 | 0.0 | 87.43 Neigh | 0.0039034 | 0.0039034 | 0.0039034 | 0.0 | 0.69 Comm | 0.027452 | 0.027452 | 0.027452 | 0.0 | 4.82 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.09 Other | | 0.0396 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13091 ave 13091 max 13091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13091 Ave neighs/atom = 112.853 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492635 -392.40304 -392.40304 -26.460092 3.4356677 -13.382938 -69.433007 -392.40304 0 1492700 -392.40311 -392.40311 -0.80948357 -2.5755654 1.2699118 -1.1227971 -392.40311 0 1492800 -392.40311 -392.40311 0.8098155 0.8854983 0.7411553 0.8027929 -392.40311 0 1492900 -392.40311 -392.40311 0.0060753701 -0.32946528 -0.06039489 0.40808628 -392.40311 0 1493000 -392.40311 -392.40311 -0.0040536999 0.0032646927 -0.0051142923 -0.0103115 -392.40311 0 1493100 -392.40311 -392.40311 -0.0038965915 0.0014928892 -0.0078945822 -0.0052880815 -392.40311 0 1493200 -392.40311 -392.40311 -1.396735e-06 2.9063984e-05 -9.5265528e-06 -2.3727636e-05 -392.40311 0 1493300 -392.40311 -392.40311 -1.7265751e-08 -1.210616e-08 -3.9637891e-08 -5.3203434e-11 -392.40311 0 1493340 -392.40311 -392.40311 7.7648359e-10 1.7570308e-08 -1.8678881e-08 3.4380241e-09 -392.40311 0 Loop time of 0.98694 on 1 procs for 705 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 = -392.40303929 -392.403114905 -392.403114905 Force two-norm initial, final = 0.0893746 6.42648e-11 Force max component initial, final = 0.0838006 2.25431e-11 Final line search alpha, max atom move = 1 2.25431e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87527 | 0.87527 | 0.87527 | 0.0 | 88.69 Neigh | 0.015438 | 0.015438 | 0.015438 | 0.0 | 1.56 Comm | 0.032944 | 0.032944 | 0.032944 | 0.0 | 3.34 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.08 Other | | 0.0624 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13084 ave 13084 max 13084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13084 Ave neighs/atom = 112.793 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493340 -392.42043 -392.42043 -66.288716 -11.109863 -24.780547 -162.97574 -392.42043 0 1493400 -392.42079 -392.42079 10.862949 9.586746 21.507224 1.4948779 -392.42079 0 1493500 -392.4208 -392.4208 -0.030763916 0.080352273 0.46640486 -0.63904888 -392.4208 0 1493600 -392.4208 -392.4208 0.022730019 0.019105969 0.010436066 0.03864802 -392.4208 0 1493648 -392.4208 -392.4208 -0.0020897786 0.0027130789 0.0033477026 -0.012330117 -392.4208 0 Loop time of 0.214079 on 1 procs for 308 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 = -392.420430421 -392.420795379 -392.420795379 Force two-norm initial, final = 0.207313 2.14352e-05 Force max component initial, final = 0.196689 1.48805e-05 Final line search alpha, max atom move = 1 1.48805e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17022 | 0.17022 | 0.17022 | 0.0 | 79.51 Neigh | 0.013796 | 0.013796 | 0.013796 | 0.0 | 6.44 Comm | 0.0075583 | 0.0075583 | 0.0075583 | 0.0 | 3.53 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.13 Other | | 0.02217 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13092 ave 13092 max 13092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13092 Ave neighs/atom = 112.862 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493648 -392.44813 -392.44813 -97.660275 -9.8370423 -31.933544 -251.21024 -392.44813 0 1493700 -392.44893 -392.44893 3.752653 1.9185077 24.04033 -14.700878 -392.44893 0 1493800 -392.44897 -392.44897 -0.93777118 -1.5698845 -3.6725037 2.4290747 -392.44897 0 1493900 -392.44897 -392.44897 -0.27559679 0.060530007 0.30391823 -1.1912386 -392.44897 0 1494000 -392.44897 -392.44897 -0.22098206 -0.69936961 -0.10231309 0.13873652 -392.44897 0 1494100 -392.44897 -392.44897 -0.07816175 -0.10037075 -0.083143261 -0.050971244 -392.44897 0 1494200 -392.44897 -392.44897 0.00011563913 0.00034308444 -0.00039084296 0.0003946759 -392.44897 0 1494223 -392.44897 -392.44897 -1.1328589e-05 0.0012847203 0.00043060401 -0.0017493101 -392.44897 0 Loop time of 0.473912 on 1 procs for 575 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 = -392.448133849 -392.448970063 -392.448970063 Force two-norm initial, final = 0.317561 2.69176e-06 Force max component initial, final = 0.303136 2.11087e-06 Final line search alpha, max atom move = 1 2.11087e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37355 | 0.37355 | 0.37355 | 0.0 | 78.82 Neigh | 0.02935 | 0.02935 | 0.02935 | 0.0 | 6.19 Comm | 0.014471 | 0.014471 | 0.014471 | 0.0 | 3.05 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.013791 | 0.013791 | 0.013791 | 0.0 | 2.91 Other | | 0.04262 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13106 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13106 Ave neighs/atom = 112.983 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494223 -392.48612 -392.48612 -113.88565 18.055574 -31.685832 -328.0267 -392.48612 0 1494300 -392.48748 -392.48748 -1.8730488 -9.5765419 13.094303 -9.1369072 -392.48748 0 1494400 -392.48751 -392.48751 1.3997272 -0.68958287 2.0868455 2.801919 -392.48751 0 1494500 -392.48751 -392.48751 -1.3055318 -1.1883295 -1.0837103 -1.6445555 -392.48751 0 1494600 -392.48751 -392.48751 -0.073172212 -0.13960931 0.11303677 -0.1929441 -392.48751 0 1494700 -392.48751 -392.48751 0.12944955 0.11316094 0.092464246 0.18272346 -392.48751 0 1494800 -392.48751 -392.48751 -0.00065765102 -0.0017867707 -0.00045328913 0.00026710679 -392.48751 0 1494900 -392.48751 -392.48751 -0.001646632 0.001156529 -0.0025968483 -0.0034995768 -392.48751 0 1495000 -392.48751 -392.48751 -6.8917587e-08 -1.0242885e-07 -5.2089936e-08 -5.2233976e-08 -392.48751 0 1495016 -392.48751 -392.48751 -8.5320605e-10 1.1546768e-08 -2.8430967e-08 1.432458e-08 -392.48751 0 Loop time of 0.620841 on 1 procs for 793 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 = -392.486118187 -392.487510936 -392.487510936 Force two-norm initial, final = 0.413265 1.44016e-10 Force max component initial, final = 0.395754 3.42946e-11 Final line search alpha, max atom move = 1 3.42946e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47761 | 0.47761 | 0.47761 | 0.0 | 76.93 Neigh | 0.066876 | 0.066876 | 0.066876 | 0.0 | 10.77 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 3.00 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.12 Other | | 0.05683 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13122 ave 13122 max 13122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13122 Ave neighs/atom = 113.121 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495016 -392.5333 -392.5333 -118.98625 64.546217 -27.861507 -393.64346 -392.5333 0 1495100 -392.53526 -392.53526 -0.88726442 0.38123801 -6.1811848 3.1381535 -392.53526 0 1495200 -392.53527 -392.53527 -1.6692035 -2.0550036 -3.4471316 0.49452467 -392.53527 0 1495300 -392.53527 -392.53527 -0.34015204 -0.30197726 0.11523248 -0.83371133 -392.53527 0 1495400 -392.53527 -392.53527 -0.11799133 -0.083371827 -0.14655787 -0.1240443 -392.53527 0 1495500 -392.53527 -392.53527 -0.012069273 -0.0060450674 -0.022818705 -0.0073440474 -392.53527 0 1495600 -392.53527 -392.53527 7.9911202e-06 8.7511189e-06 3.0739742e-05 -1.55175e-05 -392.53527 0 1495700 -392.53527 -392.53527 -4.3260517e-07 -2.3901693e-05 1.3916147e-05 8.6877309e-06 -392.53527 0 1495799 -392.53527 -392.53527 2.4559773e-08 1.7298932e-07 -6.4177693e-08 -3.5132306e-08 -392.53527 0 Loop time of 0.697773 on 1 procs for 783 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 = -392.53329874 -392.535271872 -392.535271872 Force two-norm initial, final = 0.499988 2.27276e-10 Force max component initial, final = 0.474813 2.08586e-10 Final line search alpha, max atom move = 1 2.08586e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57651 | 0.57651 | 0.57651 | 0.0 | 82.62 Neigh | 0.02071 | 0.02071 | 0.02071 | 0.0 | 2.97 Comm | 0.018333 | 0.018333 | 0.018333 | 0.0 | 2.63 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.10 Other | | 0.0814 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13134 ave 13134 max 13134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13134 Ave neighs/atom = 113.224 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495799 -392.58788 -392.58788 -129.37283 94.177608 -24.869087 -457.427 -392.58788 0 1495800 -392.58801 -392.58801 128.75827 195.00831 142.55242 48.714085 -392.58801 0 1495900 -392.59053 -392.59053 -0.87549861 -1.3455376 -5.7797924 4.4988342 -392.59053 0 1496000 -392.59054 -392.59054 0.19663006 0.89640448 -0.19156691 -0.1149474 -392.59054 0 1496100 -392.59054 -392.59054 0.035476882 -0.32405254 0.34528052 0.08520267 -392.59054 0 1496200 -392.59054 -392.59054 -0.021853176 -0.006138736 0.097951564 -0.15737236 -392.59054 0 1496300 -392.59054 -392.59054 0.00045250483 0.0089030439 -0.0025434601 -0.0050020693 -392.59054 0 1496400 -392.59054 -392.59054 -0.00018084894 -0.00016862395 -0.00026066855 -0.00011325432 -392.59054 0 1496426 -392.59054 -392.59054 0.0007596949 0.0010145815 0.00058627233 0.00067823088 -392.59054 0 Loop time of 0.391374 on 1 procs for 627 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.587884505 -392.590536998 -392.590536998 Force two-norm initial, final = 0.584153 1.63697e-06 Force max component initial, final = 0.55162 1.22299e-06 Final line search alpha, max atom move = 1 1.22299e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31519 | 0.31519 | 0.31519 | 0.0 | 80.53 Neigh | 0.021566 | 0.021566 | 0.021566 | 0.0 | 5.51 Comm | 0.013734 | 0.013734 | 0.013734 | 0.0 | 3.51 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.13 Other | | 0.04024 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496426 -392.64914 -392.64914 -166.08544 63.026083 -21.846723 -539.43567 -392.64914 0 1496500 -392.65276 -392.65276 -7.6455582 5.4975653 -17.524394 -10.909846 -392.65276 0 1496600 -392.65281 -392.65281 1.0224745 0.65301754 1.2200105 1.1943954 -392.65281 0 1496700 -392.65281 -392.65281 -0.17379896 -0.24550782 -0.22267576 -0.053213286 -392.65281 0 1496800 -392.65281 -392.65281 -0.055347237 0.024982781 -0.027858129 -0.16316636 -392.65281 0 1496900 -392.65281 -392.65281 -0.0024653004 0.00044119658 -0.0083029628 0.00046586505 -392.65281 0 1497000 -392.65281 -392.65281 -0.00018672459 0.00031787925 0.00059895162 -0.0014770047 -392.65281 0 1497100 -392.65281 -392.65281 1.9671082e-05 4.0775862e-05 0.00010099782 -8.276044e-05 -392.65281 0 1497200 -392.65281 -392.65281 -2.0199511e-07 -2.5366447e-07 -1.6604084e-07 -1.8628003e-07 -392.65281 0 1497229 -392.65281 -392.65281 -1.0002997e-07 -7.0669327e-08 -1.0421552e-07 -1.2520505e-07 -392.65281 0 Loop time of 0.885082 on 1 procs for 803 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.649142341 -392.652810273 -392.652810273 Force two-norm initial, final = 0.678778 2.14706e-10 Force max component initial, final = 0.650352 1.50967e-10 Final line search alpha, max atom move = 1 1.50967e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70958 | 0.70958 | 0.70958 | 0.0 | 80.17 Neigh | 0.054197 | 0.054197 | 0.054197 | 0.0 | 6.12 Comm | 0.017692 | 0.017692 | 0.017692 | 0.0 | 2.00 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.08 Other | | 0.1027 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13145 ave 13145 max 13145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13145 Ave neighs/atom = 113.319 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497229 -392.71756 -392.71756 -201.35273 37.290593 -20.669329 -620.67945 -392.71756 0 1497300 -392.72225 -392.72225 -12.593729 -8.9786156 -1.9280612 -26.874511 -392.72225 0 1497400 -392.72236 -392.72236 -0.25105935 0.054748054 -0.4713949 -0.3365312 -392.72236 0 1497500 -392.72236 -392.72236 1.1484984 1.8870899 0.76438055 0.79402471 -392.72236 0 1497600 -392.72236 -392.72236 -0.044033223 -0.032028634 -0.037959735 -0.0621113 -392.72236 0 1497700 -392.72236 -392.72236 -0.013808593 -0.049061909 -0.04602271 0.053658839 -392.72236 0 1497800 -392.72236 -392.72236 -0.00013066118 -0.00015334589 -0.00028453515 4.5897496e-05 -392.72236 0 1497900 -392.72236 -392.72236 -3.0362353e-05 -1.5036162e-05 -0.00014061056 6.4559664e-05 -392.72236 0 1498000 -392.72236 -392.72236 -5.295208e-07 -1.1305717e-06 -1.8189071e-06 1.3609163e-06 -392.72236 0 1498081 -392.72236 -392.72236 -5.4292031e-09 -1.474795e-09 -8.5002318e-09 -6.3125826e-09 -392.72236 0 Loop time of 0.705623 on 1 procs for 852 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 = -392.717557086 -392.722362715 -392.722362715 Force two-norm initial, final = 0.775717 1.38564e-11 Force max component initial, final = 0.748068 1.02413e-11 Final line search alpha, max atom move = 1 1.02413e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59563 | 0.59563 | 0.59563 | 0.0 | 84.41 Neigh | 0.027663 | 0.027663 | 0.027663 | 0.0 | 3.92 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 2.83 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.11 Other | | 0.06144 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13156 Ave neighs/atom = 113.414 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498081 -392.79298 -392.79298 -233.57345 8.7312928 -24.543868 -684.90778 -392.79298 0 1498100 -392.79809 -392.79809 24.793171 1.9059255 47.178576 25.295011 -392.79809 0 1498200 -392.79878 -392.79878 -4.9621487 -16.479811 -1.9645318 3.5578964 -392.79878 0 1498300 -392.79882 -392.79882 0.12925845 -0.34802268 0.63760292 0.098195112 -392.79882 0 1498400 -392.79882 -392.79882 -0.28831187 -0.92421364 0.94118697 -0.88190894 -392.79882 0 1498500 -392.79882 -392.79882 -0.26238933 -0.061464836 -0.35967532 -0.36602785 -392.79882 0 1498600 -392.79882 -392.79882 -0.001256435 -0.025001198 -0.012931513 0.034163407 -392.79882 0 1498700 -392.79882 -392.79882 8.2917541e-06 -0.00022125838 8.9528397e-05 0.00015660525 -392.79882 0 1498800 -392.79882 -392.79882 -1.496012e-05 -7.6955208e-05 -8.3145867e-05 0.00011522072 -392.79882 0 1498899 -392.79882 -392.79882 -2.7802057e-09 -1.6729593e-08 -1.2782734e-08 2.117171e-08 -392.79882 0 Loop time of 0.531098 on 1 procs for 818 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 = -392.792977272 -392.798823655 -392.798823655 Force two-norm initial, final = 0.853698 4.29644e-11 Force max component initial, final = 0.82517 2.55114e-11 Final line search alpha, max atom move = 1 2.55114e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4246 | 0.4246 | 0.4246 | 0.0 | 79.95 Neigh | 0.031929 | 0.031929 | 0.031929 | 0.0 | 6.01 Comm | 0.018723 | 0.018723 | 0.018723 | 0.0 | 3.53 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.12 Other | | 0.05503 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498899 -392.87389 -392.87389 -245.26213 -10.609689 -19.297573 -705.87912 -392.87389 0 1498900 -392.87415 -392.87415 176.29956 263.31777 254.64709 10.933817 -392.87415 0 1499000 -392.88002 -392.88002 -4.8585711 -7.4636629 -5.4264332 -1.6856172 -392.88002 0 1499100 -392.88006 -392.88006 -2.5736219 -3.7493201 -2.3901032 -1.5814423 -392.88006 0 1499200 -392.88006 -392.88006 -0.019460112 0.011926591 -0.043092257 -0.027214671 -392.88006 0 1499300 -392.88006 -392.88006 0.00051311564 0.0019423443 -0.00048710063 8.4103256e-05 -392.88006 0 1499400 -392.88006 -392.88006 2.5986013e-06 4.0193986e-06 5.8909625e-05 -5.5133219e-05 -392.88006 0 1499471 -392.88006 -392.88006 -2.310938e-05 2.929145e-05 8.8326147e-06 -0.0001074522 -392.88006 0 Loop time of 0.367401 on 1 procs for 572 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.873894999 -392.880060516 -392.880060516 Force two-norm initial, final = 0.879667 1.34696e-07 Force max component initial, final = 0.850077 1.29426e-07 Final line search alpha, max atom move = 1 1.29426e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28731 | 0.28731 | 0.28731 | 0.0 | 78.20 Neigh | 0.029584 | 0.029584 | 0.029584 | 0.0 | 8.05 Comm | 0.013256 | 0.013256 | 0.013256 | 0.0 | 3.61 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.13 Other | | 0.03668 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499471 -392.95569 -392.95569 -231.5199 -28.701922 2.6673374 -668.5251 -392.95569 0 1499500 -392.96089 -392.96089 0.68674018 -6.895668 -3.0007275 11.956616 -392.96089 0 1499600 -392.96124 -392.96124 3.1735232 8.8249841 -18.087966 18.783552 -392.96124 0 1499700 -392.96125 -392.96125 1.1332605 0.92760132 0.92199606 1.550184 -392.96125 0 1499800 -392.96125 -392.96125 -0.37367334 -0.30603928 -0.37914454 -0.43583621 -392.96125 0 1499900 -392.96125 -392.96125 0.001515904 -0.0011081267 0.039188946 -0.033533108 -392.96125 0 1500000 -392.96125 -392.96125 5.7258525e-05 0.00021594222 -0.00015703533 0.00011286868 -392.96125 0 1500100 -392.96125 -392.96125 4.2916684e-06 2.6773163e-05 2.2045097e-05 -3.5943255e-05 -392.96125 0 1500200 -392.96125 -392.96125 2.550755e-07 1.9700656e-05 2.2153837e-05 -4.1089267e-05 -392.96125 0 1500300 -392.96125 -392.96125 -1.3899174e-09 -5.8553839e-09 2.6408248e-09 -9.5519306e-10 -392.96125 0 1500393 -392.96125 -392.96125 -3.6205375e-09 -1.4265178e-08 -5.4109251e-09 8.8144909e-09 -392.96125 0 Loop time of 0.992694 on 1 procs for 922 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 = -392.955691789 -392.961247492 -392.961247492 Force two-norm initial, final = 0.834434 2.21616e-11 Force max component initial, final = 0.804758 1.7163e-11 Final line search alpha, max atom move = 1 1.7163e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81734 | 0.81734 | 0.81734 | 0.0 | 82.34 Neigh | 0.031435 | 0.031435 | 0.031435 | 0.0 | 3.17 Comm | 0.034415 | 0.034415 | 0.034415 | 0.0 | 3.47 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.09 Other | | 0.1085 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500393 -393.0314 -393.0314 -192.74515 -45.443517 37.381643 -570.17357 -393.0314 0 1500400 -393.03443 -393.03443 -14.770283 -18.018904 -7.2932519 -18.998692 -393.03443 0 1500500 -393.03553 -393.03553 2.4247913 4.7074322 1.9766642 0.59027743 -393.03553 0 1500600 -393.03555 -393.03555 1.6709904 1.2068363 2.846382 0.95975288 -393.03555 0 1500700 -393.03555 -393.03555 -0.29572838 -0.35094175 -0.1958159 -0.34042748 -393.03555 0 1500800 -393.03555 -393.03555 -0.25840689 -0.26284559 -0.28702268 -0.22535242 -393.03555 0 1500900 -393.03555 -393.03555 -0.0013931379 0.0069265617 -0.0059828297 -0.0051231458 -393.03555 0 1500950 -393.03555 -393.03555 0.0079615455 0.0076716466 0.0077700401 0.0084429498 -393.03555 0 Loop time of 0.816691 on 1 procs for 557 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 = -393.031399643 -393.035549586 -393.035549586 Force two-norm initial, final = 0.716309 1.8525e-05 Force max component initial, final = 0.686116 1.01618e-05 Final line search alpha, max atom move = 1 1.01618e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62924 | 0.62924 | 0.62924 | 0.0 | 77.05 Neigh | 0.064528 | 0.064528 | 0.064528 | 0.0 | 7.90 Comm | 0.046557 | 0.046557 | 0.046557 | 0.0 | 5.70 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.07 Other | | 0.0757 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13213 ave 13213 max 13213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13213 Ave neighs/atom = 113.905 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500950 -393.09314 -393.09314 -137.10558 -67.709406 81.436735 -425.04406 -393.09314 0 1501000 -393.0955 -393.0955 -45.404568 -83.936261 -60.21323 7.9357866 -393.0955 0 1501100 -393.09558 -393.09558 -0.35913185 -1.0138826 0.017917801 -0.081430754 -393.09558 0 1501200 -393.09558 -393.09558 -0.72822067 -1.5148999 -0.05890389 -0.61085823 -393.09558 0 1501300 -393.09558 -393.09558 -0.33876124 0.071233459 -0.58996034 -0.49755684 -393.09558 0 1501400 -393.09558 -393.09558 -0.08454717 0.062911077 -0.15708298 -0.15946961 -393.09558 0 1501500 -393.09558 -393.09558 -0.00032331859 -0.0030407533 -0.00040068394 0.0024714814 -393.09558 0 1501600 -393.09558 -393.09558 -2.9920896e-05 -0.00010824083 8.3157429e-05 -6.467929e-05 -393.09558 0 1501700 -393.09558 -393.09558 -8.035896e-08 -1.7447564e-08 -2.0939748e-07 -1.4231836e-08 -393.09558 0 1501762 -393.09558 -393.09558 -1.7732802e-09 -1.9653946e-08 3.5955068e-09 1.0738598e-08 -393.09558 0 Loop time of 0.750697 on 1 procs for 812 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.093141333 -393.095582887 -393.095582887 Force two-norm initial, final = 0.548434 2.893e-11 Force max component initial, final = 0.511334 2.36388e-11 Final line search alpha, max atom move = 1 2.36388e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5886 | 0.5886 | 0.5886 | 0.0 | 78.41 Neigh | 0.074667 | 0.074667 | 0.074667 | 0.0 | 9.95 Comm | 0.018833 | 0.018833 | 0.018833 | 0.0 | 2.51 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.10 Other | | 0.06772 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13201 ave 13201 max 13201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13201 Ave neighs/atom = 113.802 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501762 -393.13511 -393.13511 -88.214911 -113.70468 118.43268 -269.37273 -393.13511 0 1501800 -393.13613 -393.13613 -1.7487422 -3.0351208 -2.2902431 0.079137164 -393.13613 0 1501900 -393.13618 -393.13618 -2.6814168 -2.3623814 -6.1871221 0.50525316 -393.13618 0 1502000 -393.13618 -393.13618 0.16946173 -0.271854 -0.18485755 0.96509674 -393.13618 0 1502100 -393.13618 -393.13618 0.15426102 -0.17476101 0.71956135 -0.082017264 -393.13618 0 1502200 -393.13618 -393.13618 0.0065027284 0.0096026421 0.0076283458 0.0022771973 -393.13618 0 1502300 -393.13618 -393.13618 0.0041014317 0.0050554288 0.0037161944 0.0035326719 -393.13618 0 1502400 -393.13618 -393.13618 3.2336486e-05 3.8541675e-05 0.00042270526 -0.00036423748 -393.13618 0 1502457 -393.13618 -393.13618 5.1334101e-07 6.2096948e-06 -2.2969919e-05 1.8300248e-05 -393.13618 0 Loop time of 0.72111 on 1 procs for 695 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 = -393.135106368 -393.136182745 -393.136182745 Force two-norm initial, final = 0.392928 3.79501e-08 Force max component initial, final = 0.324001 2.76194e-08 Final line search alpha, max atom move = 1 2.76194e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55697 | 0.55697 | 0.55697 | 0.0 | 77.24 Neigh | 0.067247 | 0.067247 | 0.067247 | 0.0 | 9.33 Comm | 0.015265 | 0.015265 | 0.015265 | 0.0 | 2.12 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.08 Other | | 0.0809 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502457 -393.15542 -393.15542 -37.01018 -147.53905 157.41777 -120.90926 -393.15542 0 1502500 -393.15568 -393.15568 -1.1190578 -0.52238217 1.0169497 -3.8517411 -393.15568 0 1502600 -393.15569 -393.15569 -0.5794028 -0.025332471 -0.41660041 -1.2962755 -393.15569 0 1502700 -393.15569 -393.15569 -0.83783838 -1.8995103 -0.8529924 0.23898756 -393.15569 0 1502800 -393.15569 -393.15569 0.66840092 1.0530514 0.81445758 0.13769378 -393.15569 0 1502900 -393.15569 -393.15569 -0.071912982 -0.048458509 -0.094597474 -0.072682962 -393.15569 0 1503000 -393.15569 -393.15569 -1.1681594e-05 -0.00011327269 0.00011095687 -3.2728955e-05 -393.15569 0 1503100 -393.15569 -393.15569 1.8079232e-06 1.9524786e-06 1.7248176e-06 1.7464735e-06 -393.15569 0 1503200 -393.15569 -393.15569 -4.7469182e-08 1.086583e-08 -5.0982688e-08 -1.0229069e-07 -393.15569 0 1503257 -393.15569 -393.15569 8.1489422e-09 1.0412672e-08 5.9938741e-09 8.0402806e-09 -393.15569 0 Loop time of 0.821563 on 1 procs for 800 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.155418874 -393.155688345 -393.155688345 Force two-norm initial, final = 0.301292 1.97983e-11 Force max component initial, final = 0.18932 1.25248e-11 Final line search alpha, max atom move = 1 1.25248e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72001 | 0.72001 | 0.72001 | 0.0 | 87.64 Neigh | 0.0096142 | 0.0096142 | 0.0096142 | 0.0 | 1.17 Comm | 0.016196 | 0.016196 | 0.016196 | 0.0 | 1.97 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.08 Other | | 0.07491 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503257 -393.15509 -393.15509 12.162028 -169.88129 190.28871 16.078666 -393.15509 0 1503300 -393.15517 -393.15517 -0.53305369 -0.33510908 -0.33178342 -0.93226857 -393.15517 0 1503400 -393.15517 -393.15517 -0.54876558 -0.90781405 -0.54172654 -0.19675616 -393.15517 0 1503500 -393.15517 -393.15517 -0.22633408 -0.06383586 -0.47579988 -0.13936649 -393.15517 0 1503600 -393.15517 -393.15517 -0.71376132 -0.1277387 -0.90139775 -1.1121475 -393.15517 0 1503700 -393.15517 -393.15517 -0.020152811 -0.0070573423 -0.01693094 -0.036470151 -393.15517 0 1503758 -393.15517 -393.15517 0.00049195979 -0.0065928991 0.00028963017 0.0077791483 -393.15517 0 Loop time of 0.519544 on 1 procs for 501 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.155086743 -393.155167481 -393.155167481 Force two-norm initial, final = 0.307754 1.6239e-05 Force max component initial, final = 0.228842 9.35529e-06 Final line search alpha, max atom move = 1 9.35529e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42859 | 0.42859 | 0.42859 | 0.0 | 82.49 Neigh | 0.0024154 | 0.0024154 | 0.0024154 | 0.0 | 0.46 Comm | 0.023197 | 0.023197 | 0.023197 | 0.0 | 4.46 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.09 Other | | 0.06476 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13186 Ave neighs/atom = 113.672 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503758 -393.13743 -393.13743 38.77326 -207.64836 198.44144 125.52669 -393.13743 0 1503800 -393.13772 -393.13772 -6.6988322 -2.9766491 -13.171637 -3.9482103 -393.13772 0 1503900 -393.13773 -393.13773 1.1004495 3.3034287 -0.56045753 0.55837733 -393.13773 0 1504000 -393.13773 -393.13773 0.3423765 0.51392161 0.68587483 -0.17266694 -393.13773 0 1504100 -393.13773 -393.13773 0.30552799 0.13812573 0.0068627039 0.77159554 -393.13773 0 1504200 -393.13773 -393.13773 0.044667306 0.036189156 0.062133056 0.035679707 -393.13773 0 1504291 -393.13773 -393.13773 -0.0096260078 -0.0098984401 -0.013435614 -0.0055439691 -393.13773 0 Loop time of 0.375902 on 1 procs for 533 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 = -393.137432734 -393.137734838 -393.137734838 Force two-norm initial, final = 0.38012 3.06737e-05 Force max component initial, final = 0.249722 1.61543e-05 Final line search alpha, max atom move = 1 1.61543e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30802 | 0.30802 | 0.30802 | 0.0 | 81.94 Neigh | 0.013582 | 0.013582 | 0.013582 | 0.0 | 3.61 Comm | 0.013003 | 0.013003 | 0.013003 | 0.0 | 3.46 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.13 Other | | 0.04071 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13173 ave 13173 max 13173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13173 Ave neighs/atom = 113.56 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504291 -393.16136 -393.16136 -36.892048 -2.5347289 44.500633 -152.64205 -393.16136 0 1504300 -393.16163 -393.16163 8.241886 29.82942 40.349508 -45.45327 -393.16163 0 1504400 -393.1617 -393.1617 -0.54823505 1.1218202 -0.42747939 -2.3390459 -393.1617 0 1504500 -393.1617 -393.1617 -1.4284687 -0.58104 -1.3535997 -2.3507663 -393.1617 0 1504600 -393.1617 -393.1617 -0.49840496 -0.71380698 -0.9550057 0.17359781 -393.1617 0 1504700 -393.1617 -393.1617 0.015924067 0.01970616 -0.00083300621 0.028899047 -393.1617 0 1504789 -393.1617 -393.1617 -0.0025342449 0.00086989202 -0.00046093164 -0.008011695 -393.1617 0 Loop time of 0.528238 on 1 procs for 498 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 = -393.161360508 -393.161699241 -393.161699241 Force two-norm initial, final = 0.199695 9.75097e-06 Force max component initial, final = 0.183579 9.63644e-06 Final line search alpha, max atom move = 1 9.63644e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45829 | 0.45829 | 0.45829 | 0.0 | 86.76 Neigh | 0.016526 | 0.016526 | 0.016526 | 0.0 | 3.13 Comm | 0.012733 | 0.012733 | 0.012733 | 0.0 | 2.41 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.09 Other | | 0.04011 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504789 -393.13489 -393.13489 37.447159 -250.09351 193.50595 168.92904 -393.13489 0 1504800 -393.1353 -393.1353 -24.571785 -22.779058 -11.420627 -39.51567 -393.1353 0 1504900 -393.13536 -393.13536 0.21928287 0.31146136 0.28295945 0.063427802 -393.13536 0 1505000 -393.13536 -393.13536 0.15861147 0.11876972 0.19065624 0.16640847 -393.13536 0 1505100 -393.13536 -393.13536 5.3483062e-05 -0.00012806704 0.00048113068 -0.00019261445 -393.13536 0 1505200 -393.13536 -393.13536 9.298635e-10 -4.4657608e-07 5.2754726e-07 -7.8181594e-08 -393.13536 0 1505215 -393.13536 -393.13536 -8.2009837e-08 -8.8157951e-08 -9.1482199e-08 -6.638936e-08 -393.13536 0 Loop time of 0.325957 on 1 procs for 426 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -393.13488731 -393.135358634 -393.135358634 Force two-norm initial, final = 0.435771 4.31738e-10 Force max component initial, final = 0.300768 1.09994e-10 Final line search alpha, max atom move = 0.5 5.49972e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26536 | 0.26536 | 0.26536 | 0.0 | 81.41 Neigh | 0.011372 | 0.011372 | 0.011372 | 0.0 | 3.49 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 3.72 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.14 Other | | 0.03656 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13177 Ave neighs/atom = 113.595 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505215 -393.10087 -393.10087 63.757539 -210.79455 182.33351 219.73366 -393.10087 0 1505300 -393.10157 -393.10157 -2.2220378 -7.6884045 0.74171241 0.28057854 -393.10157 0 1505400 -393.10158 -393.10158 -0.18345663 -0.15568775 -0.22908678 -0.16559537 -393.10158 0 1505500 -393.10158 -393.10158 -0.0006021202 0.0060188561 -0.0041272162 -0.0036980005 -393.10158 0 1505600 -393.10158 -393.10158 -0.0016064536 0.020137464 -0.025059745 0.00010292001 -393.10158 0 1505675 -393.10158 -393.10158 -2.3181344e-05 -1.6227073e-05 -2.2593115e-05 -3.0723843e-05 -393.10158 0 Loop time of 0.325826 on 1 procs for 460 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 = -393.100874622 -393.101575747 -393.101575747 Force two-norm initial, final = 0.434647 5.14897e-08 Force max component initial, final = 0.264268 3.69468e-08 Final line search alpha, max atom move = 1 3.69468e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26945 | 0.26945 | 0.26945 | 0.0 | 82.70 Neigh | 0.0086896 | 0.0086896 | 0.0086896 | 0.0 | 2.67 Comm | 0.011001 | 0.011001 | 0.011001 | 0.0 | 3.38 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.13 Other | | 0.03616 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505675 -393.06577 -393.06577 91.13853 -126.37924 163.37936 236.41546 -393.06577 0 1505700 -393.0665 -393.0665 12.783433 10.02907 48.204785 -19.883558 -393.0665 0 1505800 -393.06655 -393.06655 0.2559153 -0.13637537 0.062022265 0.842099 -393.06655 0 1505900 -393.06655 -393.06655 -0.69402364 -0.62611684 -1.0388953 -0.41705879 -393.06655 0 1506000 -393.06655 -393.06655 0.020125372 -0.45015063 0.05803331 0.45249344 -393.06655 0 1506100 -393.06655 -393.06655 -0.02684069 -0.046806244 -0.012527412 -0.021188414 -393.06655 0 1506200 -393.06655 -393.06655 -0.0011638477 0.00098173589 -0.0049550657 0.00048178678 -393.06655 0 1506277 -393.06655 -393.06655 0.00056689403 0.00018246002 0.0023242578 -0.00080603568 -393.06655 0 Loop time of 0.484769 on 1 procs for 602 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 = -393.065767182 -393.066546665 -393.066546665 Force two-norm initial, final = 0.388115 3.27142e-06 Force max component initial, final = 0.284352 2.79548e-06 Final line search alpha, max atom move = 1 2.79548e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39883 | 0.39883 | 0.39883 | 0.0 | 82.27 Neigh | 0.0080352 | 0.0080352 | 0.0080352 | 0.0 | 1.66 Comm | 0.013833 | 0.013833 | 0.013833 | 0.0 | 2.85 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.12 Other | | 0.06335 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13069 Ave neighs/atom = 112.664 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506277 -393.03474 -393.03474 94.942898 -59.628203 134.49937 209.95753 -393.03474 0 1506300 -393.03533 -393.03533 -5.3398451 -4.1060619 -7.847261 -4.0662125 -393.03533 0 1506400 -393.03538 -393.03538 -0.022205735 0.24410529 -0.44808717 0.13736467 -393.03538 0 1506500 -393.03538 -393.03538 -0.0055110857 -0.018272371 -0.031053692 0.032792806 -393.03538 0 1506588 -393.03538 -393.03538 -0.00064098831 -0.0011730062 -0.00050497392 -0.0002449848 -393.03538 0 Loop time of 0.263635 on 1 procs for 311 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 = -393.034741569 -393.035383369 -393.035383369 Force two-norm initial, final = 0.319447 5.51381e-06 Force max component initial, final = 0.252559 1.41133e-06 Final line search alpha, max atom move = 1 1.41133e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2079 | 0.2079 | 0.2079 | 0.0 | 78.86 Neigh | 0.020471 | 0.020471 | 0.020471 | 0.0 | 7.76 Comm | 0.0089622 | 0.0089622 | 0.0089622 | 0.0 | 3.40 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.12 Other | | 0.02594 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12963 ave 12963 max 12963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12963 Ave neighs/atom = 111.75 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506588 -393.01061 -393.01061 75.001883 -33.380156 98.82949 159.55632 -393.01061 0 1506600 -393.01096 -393.01096 -14.310286 -3.5625038 -20.836741 -18.531613 -393.01096 0 1506700 -393.01101 -393.01101 0.081754416 0.67710379 0.78206946 -1.21391 -393.01101 0 1506800 -393.01101 -393.01101 -0.38244536 1.0384361 -0.94454568 -1.2412265 -393.01101 0 1506900 -393.01101 -393.01101 -0.47899254 -0.6440136 -0.28113079 -0.51183322 -393.01101 0 1507000 -393.01101 -393.01101 -0.051206378 -0.14380014 0.0048094585 -0.01462845 -393.01101 0 1507100 -393.01101 -393.01101 -0.0033732525 -0.0026574693 -0.0031188062 -0.0043434819 -393.01101 0 1507200 -393.01101 -393.01101 -0.000236507 8.8093592e-05 -0.00087832511 8.0710512e-05 -393.01101 0 1507300 -393.01101 -393.01101 2.0602848e-08 2.2821356e-08 2.7441651e-08 1.1545535e-08 -393.01101 0 1507361 -393.01101 -393.01101 -4.4318232e-08 -4.5346273e-08 -4.5736239e-08 -4.1872183e-08 -393.01101 0 Loop time of 0.715719 on 1 procs for 773 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.010613778 -393.011007049 -393.011007049 Force two-norm initial, final = 0.238548 9.49224e-11 Force max component initial, final = 0.191954 5.50257e-11 Final line search alpha, max atom move = 1 5.50257e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58117 | 0.58117 | 0.58117 | 0.0 | 81.20 Neigh | 0.0087352 | 0.0087352 | 0.0087352 | 0.0 | 1.22 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 2.63 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.11 Other | | 0.106 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12948 ave 12948 max 12948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12948 Ave neighs/atom = 111.621 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507361 -392.99424 -392.99424 40.905055 -35.806823 60.145859 98.37613 -392.99424 0 1507400 -392.99439 -392.99439 2.4746875 -0.0051254746 4.469654 2.9595341 -392.99439 0 1507500 -392.9944 -392.9944 0.01556311 0.16900219 -1.2163855 1.0940727 -392.9944 0 1507600 -392.9944 -392.9944 0.37264551 0.21271511 0.55857077 0.34665065 -392.9944 0 1507700 -392.9944 -392.9944 -0.026620051 -0.0011591162 0.25283587 -0.3315369 -392.9944 0 1507800 -392.9944 -392.9944 0.1284812 0.12682159 0.14290646 0.11571555 -392.9944 0 1507900 -392.9944 -392.9944 0.0025674209 0.0030233264 0.0019315361 0.0027474001 -392.9944 0 1508000 -392.9944 -392.9944 -0.00060780025 -0.00078420989 -0.00045199492 -0.00058719595 -392.9944 0 1508100 -392.9944 -392.9944 3.6280264e-05 8.8301358e-05 7.5163021e-05 -5.4623585e-05 -392.9944 0 Loop time of 1.04262 on 1 procs for 739 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 = -392.994242213 -392.994400836 -392.994400836 Force two-norm initial, final = 0.151077 1.54656e-07 Force max component initial, final = 0.118363 1.06253e-07 Final line search alpha, max atom move = 1 1.06253e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82576 | 0.82576 | 0.82576 | 0.0 | 79.20 Neigh | 0.0088375 | 0.0088375 | 0.0088375 | 0.0 | 0.85 Comm | 0.057711 | 0.057711 | 0.057711 | 0.0 | 5.54 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.07 Other | | 0.1495 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12952 Ave neighs/atom = 111.655 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508100 -392.98568 -392.98568 12.093806 -25.2957 22.842716 38.734403 -392.98568 0 1508200 -392.98571 -392.98571 -1.257716 -1.2623932 0.43319086 -2.9439457 -392.98571 0 1508300 -392.98571 -392.98571 -0.18922819 0.091452417 -0.37876277 -0.28037422 -392.98571 0 1508400 -392.98571 -392.98571 -0.29432688 -0.64603232 -0.27754903 0.040600724 -392.98571 0 1508500 -392.98571 -392.98571 0.00069378497 -0.00025790829 0.0040731859 -0.0017339227 -392.98571 0 1508600 -392.98571 -392.98571 0.00011864281 9.3255842e-05 0.00013639922 0.00012627338 -392.98571 0 1508700 -392.98571 -392.98571 3.0339061e-07 4.3298542e-07 2.7202297e-07 2.0516345e-07 -392.98571 0 1508800 -392.98571 -392.98571 9.1899739e-08 -1.3926586e-07 2.7210394e-07 1.4286114e-07 -392.98571 0 1508836 -392.98571 -392.98571 3.8719944e-09 4.5225096e-09 4.3296266e-09 2.763847e-09 -392.98571 0 Loop time of 0.796281 on 1 procs for 736 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 = -392.985681356 -392.985708609 -392.985708609 Force two-norm initial, final = 0.0643662 8.92012e-12 Force max component initial, final = 0.0466066 5.44192e-12 Final line search alpha, max atom move = 1 5.44192e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70793 | 0.70793 | 0.70793 | 0.0 | 88.91 Neigh | 0.01464 | 0.01464 | 0.01464 | 0.0 | 1.84 Comm | 0.015397 | 0.015397 | 0.015397 | 0.0 | 1.93 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.08 Other | | 0.05753 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508836 -392.98509 -392.98509 -6.3415115 9.0633501 -12.68116 -15.406724 -392.98509 0 1508900 -392.9851 -392.9851 -0.072968117 0.51786541 -0.22435987 -0.5124099 -392.9851 0 1509000 -392.9851 -392.9851 0.072201542 0.061045766 0.18062236 -0.025063502 -392.9851 0 1509100 -392.9851 -392.9851 -0.020001674 -0.00010082621 -0.023617921 -0.036286275 -392.9851 0 1509200 -392.9851 -392.9851 -0.0061475162 0.0088114015 0.014288501 -0.041542451 -392.9851 0 1509300 -392.9851 -392.9851 -4.0743039e-06 6.3361194e-06 -9.3757467e-06 -9.1832842e-06 -392.9851 0 1509400 -392.9851 -392.9851 -4.1988624e-07 -3.575738e-07 -4.4958407e-07 -4.5250085e-07 -392.9851 0 1509454 -392.9851 -392.9851 -8.1382635e-09 8.842709e-09 -1.8382118e-08 -1.4875382e-08 -392.9851 0 Loop time of 0.50154 on 1 procs for 618 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 = -392.985091803 -392.985100257 -392.985100257 Force two-norm initial, final = 0.0281871 1.12129e-10 Force max component initial, final = 0.0185382 2.25592e-11 Final line search alpha, max atom move = 1 2.25592e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42958 | 0.42958 | 0.42958 | 0.0 | 85.65 Neigh | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.35 Comm | 0.012524 | 0.012524 | 0.012524 | 0.0 | 2.50 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.11 Other | | 0.05703 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509454 -392.99264 -392.99264 -30.000866 29.281611 -48.37057 -70.913638 -392.99264 0 1509500 -392.99273 -392.99273 7.0765188 8.3804634 -1.0940926 13.943186 -392.99273 0 1509600 -392.99274 -392.99274 0.10099423 1.1022018 0.83919801 -1.6384172 -392.99274 0 1509700 -392.99274 -392.99274 0.060571132 0.14364751 0.29726864 -0.25920275 -392.99274 0 1509800 -392.99274 -392.99274 0.36682532 0.022588054 0.34336356 0.73452434 -392.99274 0 1509898 -392.99274 -392.99274 0.052774662 0.051177328 0.03529559 0.071851067 -392.99274 0 Loop time of 0.59432 on 1 procs for 444 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.992637325 -392.992737976 -392.992737976 Force two-norm initial, final = 0.113883 0.000114567 Force max component initial, final = 0.0853265 8.64556e-05 Final line search alpha, max atom move = 1 8.64556e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49646 | 0.49646 | 0.49646 | 0.0 | 83.53 Neigh | 0.010675 | 0.010675 | 0.010675 | 0.0 | 1.80 Comm | 0.010138 | 0.010138 | 0.010138 | 0.0 | 1.71 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.07 Other | | 0.07657 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509898 -393.00852 -393.00852 -60.733193 28.940626 -84.739095 -126.40111 -393.00852 0 1509900 -393.00854 -393.00854 -15.040597 -34.534621 -18.272848 7.6856781 -393.00854 0 1510000 -393.00883 -393.00883 2.2241599 -1.1892456 2.2814534 5.5802717 -393.00883 0 1510100 -393.00883 -393.00883 0.23242573 0.088596854 0.37347516 0.23520516 -393.00883 0 1510200 -393.00883 -393.00883 0.086660334 -0.04096317 0.20899002 0.091954151 -393.00883 0 1510300 -393.00883 -393.00883 0.038402373 0.35662648 -0.1210856 -0.12033376 -393.00883 0 1510400 -393.00883 -393.00883 0.0002365004 0.00015173976 0.00015978504 0.00039797641 -393.00883 0 1510500 -393.00883 -393.00883 1.1169199e-06 -3.5142558e-06 5.2670213e-06 1.5979941e-06 -393.00883 0 1510588 -393.00883 -393.00883 1.3177783e-09 9.9351234e-09 1.9621009e-09 -7.9438895e-09 -393.00883 0 Loop time of 0.853781 on 1 procs for 690 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 = -393.008520702 -393.008827273 -393.008827273 Force two-norm initial, final = 0.1946 2.36585e-11 Force max component initial, final = 0.152084 1.19521e-11 Final line search alpha, max atom move = 1 1.19521e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70078 | 0.70078 | 0.70078 | 0.0 | 82.08 Neigh | 0.033399 | 0.033399 | 0.033399 | 0.0 | 3.91 Comm | 0.028299 | 0.028299 | 0.028299 | 0.0 | 3.31 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.08 Other | | 0.09055 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12976 ave 12976 max 12976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12976 Ave neighs/atom = 111.862 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510588 -393.03247 -393.03247 -80.995636 44.366179 -118.72799 -168.62509 -393.03247 0 1510600 -393.03292 -393.03292 -13.674392 -3.0753612 -67.314138 29.366323 -393.03292 0 1510700 -393.03301 -393.03301 5.9902833 8.1672786 5.3050961 4.4984752 -393.03301 0 1510800 -393.03301 -393.03301 -0.003104104 0.49203578 0.29384023 -0.79518833 -393.03301 0 1510900 -393.03301 -393.03301 0.014199098 -0.047869794 0.15782678 -0.067359691 -393.03301 0 1511000 -393.03301 -393.03301 -4.301267e-05 -0.0088398357 0.025783067 -0.017072269 -393.03301 0 1511100 -393.03301 -393.03301 4.3793492e-05 0.00033914336 -5.8974896e-05 -0.00014878798 -393.03301 0 1511200 -393.03301 -393.03301 2.7628724e-06 -4.1045936e-06 2.2109391e-05 -9.7161804e-06 -393.03301 0 1511300 -393.03301 -393.03301 -2.9490207e-07 6.1139406e-07 1.5961727e-07 -1.6557175e-06 -393.03301 0 1511364 -393.03301 -393.03301 6.1728093e-10 3.0873526e-09 2.3447834e-09 -3.5802932e-09 -393.03301 0 Loop time of 0.73248 on 1 procs for 776 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 = -393.032465363 -393.033013346 -393.033013346 Force two-norm initial, final = 0.264404 2.05596e-11 Force max component initial, final = 0.202869 4.30744e-12 Final line search alpha, max atom move = 1 4.30744e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58588 | 0.58588 | 0.58588 | 0.0 | 79.99 Neigh | 0.047841 | 0.047841 | 0.047841 | 0.0 | 6.53 Comm | 0.032473 | 0.032473 | 0.032473 | 0.0 | 4.43 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.09 Other | | 0.06547 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12983 ave 12983 max 12983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12983 Ave neighs/atom = 111.922 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511364 -393.06241 -393.06241 -76.317143 101.01174 -146.4624 -183.50077 -393.06241 0 1511400 -393.06303 -393.06303 -2.5539556 21.702922 -18.980248 -10.384541 -393.06303 0 1511500 -393.06309 -393.06309 6.3052466 5.0842461 7.2431048 6.5883888 -393.06309 0 1511600 -393.06309 -393.06309 0.042503906 0.047525975 0.00064098625 0.079344758 -393.06309 0 1511700 -393.06309 -393.06309 -0.013640863 -0.017210805 -0.0079977615 -0.015714023 -393.06309 0 1511800 -393.06309 -393.06309 3.3606853e-06 6.5530772e-06 1.6824673e-07 3.3607319e-06 -393.06309 0 1511877 -393.06309 -393.06309 1.5481138e-08 2.0366452e-08 -1.4957419e-08 4.1034381e-08 -393.06309 0 Loop time of 0.615943 on 1 procs for 513 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 = -393.062408047 -393.063088698 -393.063088698 Force two-norm initial, final = 0.318233 6.44139e-11 Force max component initial, final = 0.220737 4.93637e-11 Final line search alpha, max atom move = 1 4.93637e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51836 | 0.51836 | 0.51836 | 0.0 | 84.16 Neigh | 0.019329 | 0.019329 | 0.019329 | 0.0 | 3.14 Comm | 0.023553 | 0.023553 | 0.023553 | 0.0 | 3.82 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.07 Other | | 0.05418 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511877 -393.09386 -393.09386 -48.690727 186.83661 -166.08431 -166.82448 -393.09386 0 1511900 -393.09442 -393.09442 -24.6853 8.4305539 -34.427339 -48.059114 -393.09442 0 1512000 -393.09448 -393.09448 -0.19687945 0.021481107 -0.10363279 -0.50848667 -393.09448 0 1512100 -393.09449 -393.09449 -0.19010591 -0.24600756 -0.14357331 -0.18073687 -393.09449 0 1512200 -393.09449 -393.09449 -0.042580643 -0.11243119 -0.11094531 0.095634569 -393.09449 0 1512300 -393.09449 -393.09449 -0.00019738614 -0.0015430767 -0.0016813479 0.0026322662 -393.09449 0 1512400 -393.09449 -393.09449 -1.4579018e-06 9.2837341e-06 -2.3550268e-05 9.8928286e-06 -393.09449 0 1512500 -393.09449 -393.09449 -9.1106415e-09 -9.2414125e-09 -2.52174e-08 7.1268875e-09 -393.09449 0 1512509 -393.09449 -393.09449 6.9955093e-09 8.4897799e-08 -7.7192398e-08 1.3281127e-08 -393.09449 0 Loop time of 0.449864 on 1 procs for 632 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 = -393.093859252 -393.094488757 -393.094488757 Force two-norm initial, final = 0.369676 1.4008e-10 Force max component initial, final = 0.224723 1.02076e-10 Final line search alpha, max atom move = 1 1.02076e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3651 | 0.3651 | 0.3651 | 0.0 | 81.16 Neigh | 0.021374 | 0.021374 | 0.021374 | 0.0 | 4.75 Comm | 0.015441 | 0.015441 | 0.015441 | 0.0 | 3.43 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.03 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.13 Other | | 0.04724 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512509 -393.12075 -393.12075 -21.088557 248.51099 -179.09203 -132.68462 -393.12075 0 1512600 -393.12121 -393.12121 0.46221268 -4.1848342 3.7976115 1.7738606 -393.12121 0 1512700 -393.12121 -393.12121 -0.40474976 -0.22100855 -0.49191707 -0.50132366 -393.12121 0 1512800 -393.12121 -393.12121 -0.16811183 0.091452665 -0.65981156 0.064023393 -393.12121 0 1512900 -393.12121 -393.12121 0.0018327506 -0.22015888 0.0046730866 0.22098404 -393.12121 0 1513000 -393.12121 -393.12121 -0.001265038 -0.010684538 -7.7186341e-05 0.0069666099 -393.12121 0 1513100 -393.12121 -393.12121 0.00054243379 0.00088117956 0.00069762926 4.8492543e-05 -393.12121 0 1513200 -393.12121 -393.12121 -6.2716654e-05 -3.6835255e-05 -3.676609e-05 -0.00011454862 -393.12121 0 1513296 -393.12121 -393.12121 2.0182388e-09 -1.0513183e-09 5.6627129e-11 7.0494076e-09 -393.12121 0 Loop time of 0.817939 on 1 procs for 787 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 = -393.120746037 -393.12120606 -393.12120606 Force two-norm initial, final = 0.406312 1.7421e-11 Force max component initial, final = 0.29888 8.47917e-12 Final line search alpha, max atom move = 1 8.47917e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70219 | 0.70219 | 0.70219 | 0.0 | 85.85 Neigh | 0.013012 | 0.013012 | 0.013012 | 0.0 | 1.59 Comm | 0.017555 | 0.017555 | 0.017555 | 0.0 | 2.15 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.08 Other | | 0.08435 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13227 ave 13227 max 13227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13227 Ave neighs/atom = 114.026 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513296 -393.13759 -393.13759 -19.629235 230.96908 -193.85682 -95.999968 -393.13759 0 1513300 -393.13773 -393.13773 142.96303 109.95471 128.26305 190.67131 -393.13773 0 1513400 -393.13785 -393.13785 -5.1348851 -2.803407 -7.9035726 -4.6976755 -393.13785 0 1513500 -393.13785 -393.13785 -0.91555878 -1.0283101 -0.5125833 -1.2057829 -393.13785 0 1513600 -393.13785 -393.13785 -0.0040769031 -0.00031567507 -0.0020504586 -0.0098645755 -393.13785 0 1513632 -393.13785 -393.13785 -0.00020791512 -0.00038977346 -0.00043510924 0.00020113733 -393.13785 0 Loop time of 0.221139 on 1 procs for 336 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 = -393.137590839 -393.137853161 -393.137853161 Force two-norm initial, final = 0.382905 1.44775e-06 Force max component initial, final = 0.277772 5.23409e-07 Final line search alpha, max atom move = 1 5.23409e-07 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18317 | 0.18317 | 0.18317 | 0.0 | 82.83 Neigh | 0.0071824 | 0.0071824 | 0.0071824 | 0.0 | 3.25 Comm | 0.0074069 | 0.0074069 | 0.0074069 | 0.0 | 3.35 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.13 Other | | 0.02304 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513632 -393.13975 -393.13975 -23.112599 175.42071 -207.96301 -36.795498 -393.13975 0 1513700 -393.13984 -393.13984 -0.32360187 2.7519445 0.11185097 -3.8346011 -393.13984 0 1513800 -393.13984 -393.13984 1.1371701 0.51500502 0.79399151 2.1025137 -393.13984 0 1513900 -393.13984 -393.13984 -0.18836701 0.25455234 -0.40564255 -0.41401082 -393.13984 0 1514000 -393.13984 -393.13984 -0.02028156 -0.023674521 -0.11898355 0.081813388 -393.13984 0 1514100 -393.13984 -393.13984 -0.0025682868 -0.0025197914 -0.0033798102 -0.0018052586 -393.13984 0 1514200 -393.13984 -393.13984 -1.5830794e-05 -1.7911361e-05 -1.3717363e-05 -1.5863658e-05 -393.13984 0 1514250 -393.13984 -393.13984 -3.1757497e-06 7.9708075e-06 4.5121297e-06 -2.2010186e-05 -393.13984 0 Loop time of 0.695175 on 1 procs for 618 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 = -393.139750942 -393.139842139 -393.139842139 Force two-norm initial, final = 0.3305 2.90706e-08 Force max component initial, final = 0.250095 2.64693e-08 Final line search alpha, max atom move = 1 2.64693e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60649 | 0.60649 | 0.60649 | 0.0 | 87.24 Neigh | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.17 Comm | 0.011775 | 0.011775 | 0.011775 | 0.0 | 1.69 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.08 Other | | 0.07511 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514250 -393.12318 -393.12318 10.979151 148.21575 -193.66689 78.388593 -393.12318 0 1514300 -393.12339 -393.12339 0.79593884 0.57230869 0.4999663 1.3155415 -393.12339 0 1514400 -393.12339 -393.12339 -1.863963 -2.7710257 -0.32005085 -2.5008125 -393.12339 0 1514500 -393.12339 -393.12339 -0.079278899 -0.050965718 -0.25557332 0.068702345 -393.12339 0 1514600 -393.12339 -393.12339 -0.082292457 -0.2089044 -0.1225485 0.08457553 -393.12339 0 1514700 -393.12339 -393.12339 -0.0046206226 -0.007089746 -0.0021872843 -0.0045848374 -393.12339 0 1514800 -393.12339 -393.12339 -9.0383682e-05 -4.4888563e-05 -0.00020575217 -2.0510314e-05 -393.12339 0 1514840 -393.12339 -393.12339 -6.6099195e-05 -8.571692e-05 -6.3182356e-05 -4.9398308e-05 -393.12339 0 Loop time of 0.426063 on 1 procs for 590 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 = -393.12318056 -393.123393009 -393.123393009 Force two-norm initial, final = 0.310927 1.46713e-07 Force max component initial, final = 0.232895 1.03059e-07 Final line search alpha, max atom move = 1 1.03059e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3547 | 0.3547 | 0.3547 | 0.0 | 83.25 Neigh | 0.022088 | 0.022088 | 0.022088 | 0.0 | 5.18 Comm | 0.011976 | 0.011976 | 0.011976 | 0.0 | 2.81 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.11 Other | | 0.03669 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514840 -393.08573 -393.08573 62.47705 119.14185 -163.20137 231.49066 -393.08573 0 1514900 -393.08668 -393.08668 -3.3497898 6.6424707 -11.320306 -5.3715344 -393.08668 0 1515000 -393.08671 -393.08671 -1.9263261 -1.5404471 -0.5095923 -3.7289389 -393.08671 0 1515100 -393.08671 -393.08671 -0.72582736 -1.1290332 -0.22941844 -0.81903045 -393.08671 0 1515200 -393.08671 -393.08671 0.0063193392 1.0303605 -1.2798289 0.26842647 -393.08671 0 1515300 -393.08671 -393.08671 0.00055654839 -0.00048466997 0.011737163 -0.0095828477 -393.08671 0 1515373 -393.08671 -393.08671 0.0024876143 0.0059124546 0.0015522031 -1.8149203e-06 -393.08671 0 Loop time of 0.509366 on 1 procs for 533 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 = -393.085725805 -393.086707925 -393.086707925 Force two-norm initial, final = 0.382804 9.03266e-06 Force max component initial, final = 0.278386 7.11013e-06 Final line search alpha, max atom move = 1 7.11013e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37143 | 0.37143 | 0.37143 | 0.0 | 72.92 Neigh | 0.074676 | 0.074676 | 0.074676 | 0.0 | 14.66 Comm | 0.028546 | 0.028546 | 0.028546 | 0.0 | 5.60 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.09 Other | | 0.03419 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515373 -393.02847 -393.02847 117.56294 79.652865 -125.35823 398.39419 -393.02847 0 1515400 -393.03072 -393.03072 -0.83424595 4.4932361 -37.347614 30.35164 -393.03072 0 1515500 -393.0309 -393.0309 0.38139326 -2.0182117 1.5511664 1.6112251 -393.0309 0 1515600 -393.03091 -393.03091 -1.2626912 -0.73804725 -2.4959087 -0.55411752 -393.03091 0 1515700 -393.03091 -393.03091 -0.077416897 -0.14264216 -0.081640993 -0.0079675334 -393.03091 0 1515800 -393.03091 -393.03091 -0.00020396095 -0.011596102 -0.0031320505 0.01411627 -393.03091 0 1515900 -393.03091 -393.03091 0.0013231514 0.001468282 0.0011216965 0.0013794757 -393.03091 0 1516000 -393.03091 -393.03091 -2.5150309e-05 -1.7153893e-05 -2.3839285e-05 -3.4457751e-05 -393.03091 0 1516100 -393.03091 -393.03091 8.5962208e-08 1.1107008e-07 2.4318592e-08 1.2249795e-07 -393.03091 0 1516177 -393.03091 -393.03091 9.2995637e-09 9.8168601e-09 -5.9592445e-09 2.4041076e-08 -393.03091 0 Loop time of 0.730034 on 1 procs for 804 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 = -393.028466816 -393.030906821 -393.030906821 Force two-norm initial, final = 0.535316 3.44549e-11 Force max component initial, final = 0.479147 2.89084e-11 Final line search alpha, max atom move = 1 2.89084e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57561 | 0.57561 | 0.57561 | 0.0 | 78.85 Neigh | 0.015792 | 0.015792 | 0.015792 | 0.0 | 2.16 Comm | 0.028476 | 0.028476 | 0.028476 | 0.0 | 3.90 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.09 Other | | 0.1093 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13230 ave 13230 max 13230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13230 Ave neighs/atom = 114.052 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516177 -392.95646 -392.95646 182.10286 60.161763 -73.627509 559.77434 -392.95646 0 1516200 -392.96021 -392.96021 -16.672598 25.014246 -45.029115 -30.002925 -392.96021 0 1516300 -392.96076 -392.96076 -1.7284698 -2.9966595 -0.48822429 -1.7005255 -392.96076 0 1516400 -392.96077 -392.96077 0.21836819 -0.39647338 -0.097472783 1.1490507 -392.96077 0 1516500 -392.96078 -392.96078 0.29463105 -0.27178869 1.1262035 0.029478308 -392.96078 0 1516600 -392.96078 -392.96078 -0.078006073 -0.01338604 -0.30735821 0.08672603 -392.96078 0 1516700 -392.96078 -392.96078 -0.026765991 -0.06052398 -0.040929585 0.021155591 -392.96078 0 1516800 -392.96078 -392.96078 -0.023527541 -0.057300999 -0.11924899 0.10596737 -392.96078 0 1516900 -392.96078 -392.96078 0.16068324 0.099084571 0.32412676 0.058838399 -392.96078 0 1517000 -392.96078 -392.96078 -0.0011840625 -0.0013292495 -0.0010424904 -0.0011804477 -392.96078 0 1517100 -392.96078 -392.96078 -9.6396204e-05 -0.00017993557 -0.00012024924 1.0996197e-05 -392.96078 0 1517200 -392.96078 -392.96078 -1.709845e-05 -4.043379e-05 -9.7933481e-06 -1.0682119e-06 -392.96078 0 1517300 -392.96078 -392.96078 1.9769483e-08 1.5206499e-08 6.2283248e-09 3.7873626e-08 -392.96078 0 1517363 -392.96078 -392.96078 2.6057497e-09 3.6448851e-09 -3.8032698e-09 7.9756337e-09 -392.96078 0 Loop time of 1.43025 on 1 procs for 1186 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 = -392.956460696 -392.960775866 -392.960775866 Force two-norm initial, final = 0.714602 1.20448e-11 Force max component initial, final = 0.67336 9.59197e-12 Final line search alpha, max atom move = 1 9.59197e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1763 | 1.1763 | 1.1763 | 0.0 | 82.25 Neigh | 0.071599 | 0.071599 | 0.071599 | 0.0 | 5.01 Comm | 0.074409 | 0.074409 | 0.074409 | 0.0 | 5.20 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.08 Other | | 0.1066 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517363 -392.87732 -392.87732 229.59509 42.303866 -27.161388 673.6428 -392.87732 0 1517400 -392.88292 -392.88292 10.698001 12.185487 16.837788 3.0707284 -392.88292 0 1517500 -392.88316 -392.88316 -2.9100326 -1.9504017 -5.2060575 -1.5736387 -392.88316 0 1517600 -392.88317 -392.88317 0.019491186 0.96747413 -0.57142341 -0.33757716 -392.88317 0 1517700 -392.88317 -392.88317 0.10422379 0.093908999 0.14392484 0.07483753 -392.88317 0 1517800 -392.88317 -392.88317 0.18565301 0.22720553 0.17570227 0.15405122 -392.88317 0 1517900 -392.88317 -392.88317 0.00021660749 0.00054173631 0.00077908213 -0.00067099596 -392.88317 0 1518000 -392.88317 -392.88317 0.00028819288 0.00026817912 0.000427971 0.00016842851 -392.88317 0 1518100 -392.88317 -392.88317 -1.5749672e-06 -2.34513e-06 -3.8725234e-06 1.4927518e-06 -392.88317 0 1518186 -392.88317 -392.88317 -8.2426062e-10 -5.172866e-09 -1.5122103e-09 4.2122945e-09 -392.88317 0 Loop time of 0.787601 on 1 procs for 823 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 = -392.877322267 -392.883165827 -392.883165827 Force two-norm initial, final = 0.848696 1.29479e-11 Force max component initial, final = 0.810566 6.22758e-12 Final line search alpha, max atom move = 1 6.22758e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65935 | 0.65935 | 0.65935 | 0.0 | 83.72 Neigh | 0.033293 | 0.033293 | 0.033293 | 0.0 | 4.23 Comm | 0.019754 | 0.019754 | 0.019754 | 0.0 | 2.51 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.10 Other | | 0.07426 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518186 -392.79777 -392.79777 246.35169 14.126969 0.42777603 724.50032 -392.79777 0 1518200 -392.80355 -392.80355 -59.646097 -45.116069 -15.925443 -117.89678 -392.80355 0 1518300 -392.80422 -392.80422 2.1950897 3.9276772 1.5075834 1.1500087 -392.80422 0 1518400 -392.80423 -392.80423 -0.25856224 0.4488568 0.94603841 -2.1705819 -392.80423 0 1518500 -392.80423 -392.80423 -0.54292344 -0.78143047 0.098988117 -0.94632796 -392.80423 0 1518600 -392.80423 -392.80423 -0.018502911 -0.0069675281 0.010240913 -0.058782119 -392.80423 0 1518677 -392.80423 -392.80423 0.0054975585 -0.0025397037 0.01873701 0.00029536907 -392.80423 0 Loop time of 0.355052 on 1 procs for 491 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.797771293 -392.804231705 -392.804231705 Force two-norm initial, final = 0.90915 2.29758e-05 Force max component initial, final = 0.872083 2.25628e-05 Final line search alpha, max atom move = 1 2.25628e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27905 | 0.27905 | 0.27905 | 0.0 | 78.59 Neigh | 0.027256 | 0.027256 | 0.027256 | 0.0 | 7.68 Comm | 0.01251 | 0.01251 | 0.01251 | 0.0 | 3.52 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.12 Other | | 0.03571 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518677 -392.72189 -392.72189 236.57089 -16.840196 7.2686898 719.28418 -392.72189 0 1518700 -392.72742 -392.72742 20.912772 -69.546953 43.981782 88.303487 -392.72742 0 1518800 -392.72804 -392.72804 16.094677 -21.239968 14.475502 55.048497 -392.72804 0 1518900 -392.72808 -392.72808 0.65511912 0.83783001 0.80703864 0.32048872 -392.72808 0 1519000 -392.72808 -392.72808 0.80972914 0.34898931 1.1585831 0.92161498 -392.72808 0 1519100 -392.72808 -392.72808 -0.46713803 -0.46770566 0.12197926 -1.0556877 -392.72808 0 1519200 -392.72808 -392.72808 -0.033904542 -0.076527262 -0.0392706 0.014084235 -392.72808 0 1519300 -392.72808 -392.72808 -0.013353539 -0.013431135 0.00073373036 -0.027363213 -392.72808 0 1519349 -392.72808 -392.72808 0.0047978746 0.0034379864 0.0042251971 0.0067304402 -392.72808 0 Loop time of 0.64568 on 1 procs for 672 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 = -392.72189269 -392.728079035 -392.728079035 Force two-norm initial, final = 0.901866 1.54679e-05 Force max component initial, final = 0.866155 8.1034e-06 Final line search alpha, max atom move = 1 8.1034e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46639 | 0.46639 | 0.46639 | 0.0 | 72.23 Neigh | 0.088587 | 0.088587 | 0.088587 | 0.0 | 13.72 Comm | 0.033321 | 0.033321 | 0.033321 | 0.0 | 5.16 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.09 Other | | 0.05669 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519349 -392.65186 -392.65186 217.38682 -42.718583 13.510124 681.36892 -392.65186 0 1519400 -392.65704 -392.65704 -4.9918824 -6.080909 1.7494768 -10.644215 -392.65704 0 1519500 -392.65732 -392.65732 -0.67535799 -1.2836116 0.88212457 -1.6245869 -392.65732 0 1519600 -392.65733 -392.65733 -0.54998732 -0.406407 -0.7719401 -0.47161487 -392.65733 0 1519700 -392.65733 -392.65733 -0.0071449919 -0.0061635316 -0.0077413502 -0.007530094 -392.65733 0 1519800 -392.65733 -392.65733 0.0016566486 0.0016299896 0.0019032077 0.0014367485 -392.65733 0 1519900 -392.65733 -392.65733 0.00093077289 0.00046804455 0.0013786288 0.00094564528 -392.65733 0 1520000 -392.65733 -392.65733 5.4456657e-06 5.6068594e-05 -5.5357519e-05 1.5625922e-05 -392.65733 0 1520076 -392.65733 -392.65733 -6.6331466e-06 -1.6298435e-05 -1.4689529e-05 1.1088524e-05 -392.65733 0 Loop time of 0.883906 on 1 procs for 727 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 = -392.65186447 -392.657326935 -392.657326935 Force two-norm initial, final = 0.85508 2.97986e-08 Force max component initial, final = 0.820826 1.96453e-08 Final line search alpha, max atom move = 1 1.96453e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69501 | 0.69501 | 0.69501 | 0.0 | 78.63 Neigh | 0.031996 | 0.031996 | 0.031996 | 0.0 | 3.62 Comm | 0.033457 | 0.033457 | 0.033457 | 0.0 | 3.79 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.07 Other | | 0.1227 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520076 -392.58908 -392.58908 195.76654 -56.223172 21.591364 621.93142 -392.58908 0 1520100 -392.59312 -392.59312 77.367472 79.412222 138.0979 14.592292 -392.59312 0 1520200 -392.59355 -392.59355 5.8456522 7.7145565 0.82944119 8.9929589 -392.59355 0 1520300 -392.59357 -392.59357 -2.7285856 -4.0596273 -0.3699365 -3.7561931 -392.59357 0 1520400 -392.59358 -392.59358 0.16171228 0.25121643 -0.072767596 0.306688 -392.59358 0 1520500 -392.59358 -392.59358 -0.28417846 -0.29306202 -0.88521971 0.32574635 -392.59358 0 1520600 -392.59358 -392.59358 -0.025334327 0.077414076 -0.0086554385 -0.14476162 -392.59358 0 1520700 -392.59358 -392.59358 -0.034050878 -0.011726328 -0.03340003 -0.057026276 -392.59358 0 1520800 -392.59358 -392.59358 3.9262291e-05 1.4957897e-05 6.5947156e-05 3.6881819e-05 -392.59358 0 1520858 -392.59358 -392.59358 -1.3137656e-05 5.6434651e-06 5.5894386e-05 -0.00010095082 -392.59358 0 Loop time of 0.681199 on 1 procs for 782 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 = -392.589079837 -392.59357636 -392.59357636 Force two-norm initial, final = 0.781822 1.47113e-07 Force max component initial, final = 0.74951 1.21645e-07 Final line search alpha, max atom move = 1 1.21645e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49259 | 0.49259 | 0.49259 | 0.0 | 72.31 Neigh | 0.10113 | 0.10113 | 0.10113 | 0.0 | 14.85 Comm | 0.019099 | 0.019099 | 0.019099 | 0.0 | 2.80 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.10 Other | | 0.06755 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520858 -392.53403 -392.53403 157.26473 -83.290144 29.873435 525.2109 -392.53403 0 1520900 -392.53712 -392.53712 -63.42906 -10.08915 -99.832392 -80.365637 -392.53712 0 1521000 -392.53726 -392.53726 1.0263951 0.79640437 0.3697269 1.9130539 -392.53726 0 1521100 -392.53726 -392.53726 -0.84299932 -0.97866858 -0.73747137 -0.812858 -392.53726 0 1521200 -392.53727 -392.53727 -0.23293531 -0.13574178 -0.37811431 -0.18494984 -392.53727 0 1521279 -392.53727 -392.53727 0.00026468789 -0.0026847586 0.0040264117 -0.00054758939 -392.53727 0 Loop time of 0.416814 on 1 procs for 421 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.534030464 -392.537265083 -392.537265083 Force two-norm initial, final = 0.66673 7.4773e-06 Force max component initial, final = 0.633174 4.85514e-06 Final line search alpha, max atom move = 1 4.85514e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34733 | 0.34733 | 0.34733 | 0.0 | 83.33 Neigh | 0.016088 | 0.016088 | 0.016088 | 0.0 | 3.86 Comm | 0.025243 | 0.025243 | 0.025243 | 0.0 | 6.06 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.08 Other | | 0.02775 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13147 ave 13147 max 13147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13147 Ave neighs/atom = 113.336 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521279 -392.48593 -392.48593 128.81051 -77.062199 32.584893 430.90883 -392.48593 0 1521300 -392.48798 -392.48798 -13.774615 -44.149216 15.7252 -12.899828 -392.48798 0 1521400 -392.48818 -392.48818 -0.64787557 -0.30165838 -0.79844582 -0.84352251 -392.48818 0 1521500 -392.48818 -392.48818 -0.86057294 -1.306972 -1.0035144 -0.27123235 -392.48818 0 1521600 -392.48818 -392.48818 -0.24722642 -0.27730462 0.051450947 -0.51582559 -392.48818 0 1521700 -392.48818 -392.48818 -0.11168202 -0.10763344 -0.078933477 -0.14847913 -392.48818 0 1521800 -392.48818 -392.48818 -0.10484363 -0.1110507 -0.068693641 -0.13478655 -392.48818 0 1521900 -392.48818 -392.48818 -0.0077688125 -0.050492547 -0.020264352 0.047450461 -392.48818 0 1522000 -392.48818 -392.48818 -0.0041486541 -0.00064390893 -0.0084120643 -0.0033899891 -392.48818 0 1522100 -392.48818 -392.48818 -1.4587019e-05 -9.5415485e-06 5.4024236e-06 -3.9621932e-05 -392.48818 0 1522200 -392.48818 -392.48818 1.5161588e-06 -1.905564e-06 5.9655505e-06 4.8848995e-07 -392.48818 0 Loop time of 0.932353 on 1 procs for 921 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 = -392.485926802 -392.488178675 -392.488178675 Force two-norm initial, final = 0.550329 7.61402e-09 Force max component initial, final = 0.519637 7.19518e-09 Final line search alpha, max atom move = 1 7.19518e-09 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7819 | 0.7819 | 0.7819 | 0.0 | 83.86 Neigh | 0.016678 | 0.016678 | 0.016678 | 0.0 | 1.79 Comm | 0.036307 | 0.036307 | 0.036307 | 0.0 | 3.89 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.09 Other | | 0.09649 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13125 ave 13125 max 13125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13125 Ave neighs/atom = 113.147 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522200 -392.44606 -392.44606 119.14749 -29.766331 30.529784 356.67901 -392.44606 0 1522300 -392.44764 -392.44764 1.0919281 3.034076 -2.431808 2.6735162 -392.44764 0 1522400 -392.44764 -392.44764 -0.026133138 0.15418791 -0.029057114 -0.2035302 -392.44764 0 1522500 -392.44764 -392.44764 -0.023589616 -0.044976219 -0.12358022 0.097787589 -392.44764 0 1522600 -392.44764 -392.44764 0.022684268 0.044722768 0.059603497 -0.036273463 -392.44764 0 1522700 -392.44764 -392.44764 -0.00017319568 -7.8370176e-05 -0.00012482515 -0.00031639171 -392.44764 0 1522800 -392.44764 -392.44764 1.6122853e-07 4.3339493e-07 -4.7354867e-07 5.2383932e-07 -392.44764 0 1522803 -392.44764 -392.44764 3.854589e-08 -3.245934e-08 -7.3719197e-08 2.2181621e-07 -392.44764 0 Loop time of 0.630151 on 1 procs for 603 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 = -392.446059053 -392.447641779 -392.447641779 Force two-norm initial, final = 0.451088 7.38283e-10 Force max component initial, final = 0.430228 2.6755e-10 Final line search alpha, max atom move = 1 2.6755e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49402 | 0.49402 | 0.49402 | 0.0 | 78.40 Neigh | 0.032808 | 0.032808 | 0.032808 | 0.0 | 5.21 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 2.39 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.10 Other | | 0.08756 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13119 ave 13119 max 13119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13119 Ave neighs/atom = 113.095 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522803 -392.41599 -392.41599 106.05928 8.1634535 29.080461 280.93393 -392.41599 0 1522900 -392.41699 -392.41699 -8.1156077 -14.759076 -7.5395948 -2.0481527 -392.41699 0 1523000 -392.41699 -392.41699 0.44797178 0.016185352 -0.08832202 1.416052 -392.41699 0 1523100 -392.41699 -392.41699 0.27458772 0.33269546 0.62158015 -0.13051244 -392.41699 0 1523200 -392.41699 -392.41699 0.020494119 -0.038665289 -0.023836651 0.1239843 -392.41699 0 1523300 -392.41699 -392.41699 -0.017618099 -0.015312592 -0.019289084 -0.018252621 -392.41699 0 1523400 -392.41699 -392.41699 -1.310342e-05 -1.1859081e-05 -2.532839e-05 -2.122788e-06 -392.41699 0 1523500 -392.41699 -392.41699 2.6293678e-06 2.7756402e-06 2.4430091e-06 2.669454e-06 -392.41699 0 1523596 -392.41699 -392.41699 -4.5516294e-09 -4.1661747e-09 -5.5828428e-09 -3.9058708e-09 -392.41699 0 Loop time of 0.584785 on 1 procs for 793 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.41598885 -392.416992092 -392.416992092 Force two-norm initial, final = 0.354854 1.08976e-11 Force max component initial, final = 0.338941 6.73681e-12 Final line search alpha, max atom move = 1 6.73681e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48379 | 0.48379 | 0.48379 | 0.0 | 82.73 Neigh | 0.016049 | 0.016049 | 0.016049 | 0.0 | 2.74 Comm | 0.019491 | 0.019491 | 0.019491 | 0.0 | 3.33 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.14 Other | | 0.06448 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13110 Ave neighs/atom = 113.017 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523596 -392.39614 -392.39614 80.994387 20.432382 25.256048 197.29473 -392.39614 0 1523600 -392.39625 -392.39625 -76.385012 -184.9982 -198.93728 154.78044 -392.39625 0 1523700 -392.39664 -392.39664 2.8280154 1.4440115 3.7934908 3.2465439 -392.39664 0 1523800 -392.39664 -392.39664 0.048552213 0.049433475 0.049242637 0.046980528 -392.39664 0 1523900 -392.39664 -392.39664 0.011899614 -0.0076192377 0.028662373 0.014655706 -392.39664 0 1524000 -392.39664 -392.39664 0.00011841048 3.7114909e-05 8.6684705e-05 0.00023143183 -392.39664 0 1524008 -392.39664 -392.39664 5.7543085e-06 -8.0859529e-06 8.5114687e-05 -5.9765809e-05 -392.39664 0 Loop time of 0.29558 on 1 procs for 412 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 = -392.396139626 -392.396643586 -392.396643586 Force two-norm initial, final = 0.25088 1.68209e-07 Force max component initial, final = 0.238081 1.02725e-07 Final line search alpha, max atom move = 1 1.02725e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24029 | 0.24029 | 0.24029 | 0.0 | 81.30 Neigh | 0.01254 | 0.01254 | 0.01254 | 0.0 | 4.24 Comm | 0.010026 | 0.010026 | 0.010026 | 0.0 | 3.39 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.13 Other | | 0.03224 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13104 ave 13104 max 13104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13104 Ave neighs/atom = 112.966 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524008 -392.386 -392.386 42.895622 8.4502643 14.7959 105.4407 -392.386 0 1524100 -392.38615 -392.38615 0.14861767 -0.034457438 0.10037797 0.37993248 -392.38615 0 1524200 -392.38615 -392.38615 -0.076774941 -0.028870614 -0.36667046 0.16521625 -392.38615 0 1524300 -392.38615 -392.38615 -0.03066077 -0.0014048715 -0.066046088 -0.024531352 -392.38615 0 1524400 -392.38615 -392.38615 -0.00059624529 -0.0017171175 -0.0023390194 0.0022674011 -392.38615 0 1524500 -392.38615 -392.38615 -4.3658659e-06 1.8768361e-05 -1.4105856e-07 -3.17249e-05 -392.38615 0 1524600 -392.38615 -392.38615 -4.1543287e-07 -7.9945284e-07 -1.0040498e-06 5.57204e-07 -392.38615 0 1524700 -392.38615 -392.38615 -4.4039349e-09 -4.0650455e-09 -5.1531999e-09 -3.9935593e-09 -392.38615 0 1524712 -392.38615 -392.38615 2.3941478e-08 1.7056238e-08 1.3712191e-08 4.1056006e-08 -392.38615 0 Loop time of 0.612444 on 1 procs for 704 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 = -392.385999316 -392.386148666 -392.386148666 Force two-norm initial, final = 0.134069 5.62652e-11 Force max component initial, final = 0.127258 4.95516e-11 Final line search alpha, max atom move = 1 4.95516e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50584 | 0.50584 | 0.50584 | 0.0 | 82.59 Neigh | 0.027962 | 0.027962 | 0.027962 | 0.0 | 4.57 Comm | 0.017667 | 0.017667 | 0.017667 | 0.0 | 2.88 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.12 Other | | 0.06011 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524712 -392.38485 -392.38485 5.3010649 1.9459154 -0.63907217 14.596352 -392.38485 0 1524800 -392.38486 -392.38486 0.53381036 0.58835811 0.8671698 0.14590318 -392.38486 0 1524900 -392.38486 -392.38486 0.15381528 -0.020897321 0.28236549 0.19997766 -392.38486 0 1525000 -392.38486 -392.38486 0.089438865 0.17959428 -0.0080352723 0.096757587 -392.38486 0 1525100 -392.38486 -392.38486 0.0085171897 0.05864819 0.0025901278 -0.035686748 -392.38486 0 1525200 -392.38486 -392.38486 0.0019207606 -0.010410978 0.0023074924 0.013865767 -392.38486 0 1525300 -392.38486 -392.38486 3.1078782e-05 1.2562682e-05 7.0723801e-05 9.9498627e-06 -392.38486 0 1525400 -392.38486 -392.38486 7.6466562e-07 -2.0143102e-06 1.310689e-06 2.9976181e-06 -392.38486 0 1525500 -392.38486 -392.38486 1.7578097e-08 1.0931507e-08 1.9153928e-08 2.2648855e-08 -392.38486 0 1525554 -392.38486 -392.38486 -2.1211488e-09 -3.849583e-10 5.4542239e-09 -1.1432712e-08 -392.38486 0 Loop time of 0.800135 on 1 procs for 842 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.384854972 -392.38486363 -392.38486363 Force two-norm initial, final = 0.0199468 1.56986e-11 Force max component initial, final = 0.017618 1.37995e-11 Final line search alpha, max atom move = 1 1.37995e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67028 | 0.67028 | 0.67028 | 0.0 | 83.77 Neigh | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 0.22 Comm | 0.019763 | 0.019763 | 0.019763 | 0.0 | 2.47 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.11 Other | | 0.1073 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13095 ave 13095 max 13095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13095 Ave neighs/atom = 112.888 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525554 -392.39265 -392.39265 -29.867994 1.648926 -16.470395 -74.782513 -392.39265 0 1525600 -392.39272 -392.39272 -1.594104 -3.0544345 -4.0853686 2.3574911 -392.39272 0 1525700 -392.39273 -392.39273 1.2168723 2.7321232 0.98811032 -0.069616754 -392.39273 0 1525800 -392.39273 -392.39273 -0.072809772 0.50625185 -0.67587886 -0.048802307 -392.39273 0 1525900 -392.39273 -392.39273 -0.28296502 -0.53471086 -0.60229788 0.28811367 -392.39273 0 1526000 -392.39273 -392.39273 -0.012555034 -0.029061988 -0.020602479 0.011999365 -392.39273 0 1526053 -392.39273 -392.39273 0.0041695417 -0.0088647372 0.0018966669 0.019476695 -392.39273 0 Loop time of 0.365136 on 1 procs for 499 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 = -392.392645124 -392.392729459 -392.392729459 Force two-norm initial, final = 0.0964189 2.72657e-05 Force max component initial, final = 0.0902647 2.35088e-05 Final line search alpha, max atom move = 1 2.35088e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2984 | 0.2984 | 0.2984 | 0.0 | 81.72 Neigh | 0.0089874 | 0.0089874 | 0.0089874 | 0.0 | 2.46 Comm | 0.0099854 | 0.0099854 | 0.0099854 | 0.0 | 2.73 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.11 Other | | 0.04727 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13091 ave 13091 max 13091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13091 Ave neighs/atom = 112.853 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526053 -392.40998 -392.40998 -70.341672 -13.852378 -28.507643 -168.665 -392.40998 0 1526100 -392.41035 -392.41035 -1.8837602 -1.0792912 -1.9051643 -2.666825 -392.41035 0 1526200 -392.41037 -392.41037 -0.9808444 -1.4970923 -0.89721821 -0.54822267 -392.41037 0 1526300 -392.41037 -392.41037 0.55024972 0.32445987 0.6842758 0.64201348 -392.41037 0 1526400 -392.41037 -392.41037 -0.037597256 0.088726875 -0.35659273 0.15507408 -392.41037 0 1526447 -392.41037 -392.41037 -0.054050508 -0.06398658 -0.041682125 -0.056482817 -392.41037 0 Loop time of 0.348975 on 1 procs for 394 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.40998181 -392.410368347 -392.410368347 Force two-norm initial, final = 0.215093 0.000123017 Force max component initial, final = 0.203571 7.72181e-05 Final line search alpha, max atom move = 1 7.72181e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30199 | 0.30199 | 0.30199 | 0.0 | 86.54 Neigh | 0.010391 | 0.010391 | 0.010391 | 0.0 | 2.98 Comm | 0.0088701 | 0.0088701 | 0.0088701 | 0.0 | 2.54 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.10 Other | | 0.0273 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13092 ave 13092 max 13092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13092 Ave neighs/atom = 112.862 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526447 -392.43762 -392.43762 -100.2741 -11.476588 -33.339686 -256.00604 -392.43762 0 1526500 -392.43845 -392.43845 20.790862 -12.139475 32.438138 42.073922 -392.43845 0 1526600 -392.43848 -392.43848 -0.099884074 -2.3328787 0.98352163 1.0497049 -392.43848 0 1526700 -392.43848 -392.43848 -1.3890528 -1.4619783 -3.0424473 0.33726723 -392.43848 0 1526800 -392.43848 -392.43848 0.55271727 1.6072058 1.2920059 -1.2410598 -392.43848 0 1526900 -392.43848 -392.43848 -0.083842637 -0.18772918 -0.089839743 0.026041016 -392.43848 0 1526973 -392.43848 -392.43848 0.0081996644 0.0068804617 0.005939259 0.011779273 -392.43848 0 Loop time of 0.706611 on 1 procs for 526 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.43762006 -392.438484475 -392.438484475 Force two-norm initial, final = 0.323656 2.34608e-05 Force max component initial, final = 0.308945 1.42149e-05 Final line search alpha, max atom move = 1 1.42149e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53305 | 0.53305 | 0.53305 | 0.0 | 75.44 Neigh | 0.064074 | 0.064074 | 0.064074 | 0.0 | 9.07 Comm | 0.024836 | 0.024836 | 0.024836 | 0.0 | 3.51 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.07 Other | | 0.08408 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13109 ave 13109 max 13109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13109 Ave neighs/atom = 113.009 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526973 -392.47563 -392.47563 -117.29188 16.383584 -34.656986 -333.60224 -392.47563 0 1527000 -392.47696 -392.47696 -9.1953395 -7.9948596 -0.75557425 -18.835585 -392.47696 0 1527100 -392.47706 -392.47706 -0.1336443 -0.32925524 0.41189578 -0.48357343 -392.47706 0 1527200 -392.47706 -392.47706 0.12075155 0.35821535 -0.13959523 0.14363452 -392.47706 0 1527300 -392.47706 -392.47706 0.15552081 0.2716535 -0.028256658 0.22316558 -392.47706 0 1527400 -392.47706 -392.47706 0.0085336939 0.007744935 0.0098227825 0.0080333643 -392.47706 0 1527482 -392.47706 -392.47706 2.1178866e-05 2.646825e-05 1.8427687e-05 1.864066e-05 -392.47706 0 Loop time of 0.651305 on 1 procs for 509 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 = -392.475627044 -392.477063603 -392.477063603 Force two-norm initial, final = 0.420326 7.49236e-08 Force max component initial, final = 0.402507 3.19261e-08 Final line search alpha, max atom move = 1 3.19261e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52655 | 0.52655 | 0.52655 | 0.0 | 80.85 Neigh | 0.027027 | 0.027027 | 0.027027 | 0.0 | 4.15 Comm | 0.011534 | 0.011534 | 0.011534 | 0.0 | 1.77 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.06 Other | | 0.08568 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13121 ave 13121 max 13121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13121 Ave neighs/atom = 113.112 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527482 -392.52302 -392.52302 -125.39256 61.858657 -36.291505 -401.74484 -392.52302 0 1527500 -392.52484 -392.52484 -70.512211 -55.039125 -117.21948 -39.278034 -392.52484 0 1527600 -392.52507 -392.52507 1.7874112 -3.1797037 -0.93555759 9.4774949 -392.52507 0 1527700 -392.52507 -392.52507 -0.64250137 -0.070344494 -1.3625099 -0.49464972 -392.52507 0 1527800 -392.52507 -392.52507 0.086406024 0.49418248 0.15704178 -0.39200619 -392.52507 0 1527900 -392.52507 -392.52507 0.00096654263 -0.0078281259 -0.00072694075 0.011454695 -392.52507 0 1527997 -392.52507 -392.52507 0.00041249903 -0.00042915045 0.0020601387 -0.00039349113 -392.52507 0 Loop time of 0.673154 on 1 procs for 515 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 = -392.523020803 -392.525071473 -392.525071473 Force two-norm initial, final = 0.510172 2.59939e-06 Force max component initial, final = 0.484612 2.48463e-06 Final line search alpha, max atom move = 1 2.48463e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52236 | 0.52236 | 0.52236 | 0.0 | 77.60 Neigh | 0.047523 | 0.047523 | 0.047523 | 0.0 | 7.06 Comm | 0.039871 | 0.039871 | 0.039871 | 0.0 | 5.92 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.07 Other | | 0.06288 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13141 Ave neighs/atom = 113.284 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527997 -392.57818 -392.57818 -137.95847 90.232883 -35.994312 -468.11399 -392.57818 0 1528000 -392.5785 -392.5785 126.90474 -159.11449 122.09651 417.73222 -392.5785 0 1528100 -392.58094 -392.58094 1.1522645 2.5041445 0.95445945 -0.0018103497 -392.58094 0 1528200 -392.58094 -392.58094 0.30910366 0.11965953 0.020623251 0.78702821 -392.58094 0 1528300 -392.58094 -392.58094 0.3155971 -0.051260623 0.017097074 0.98095484 -392.58094 0 1528400 -392.58094 -392.58094 -0.010105005 -0.005231554 -0.0083371703 -0.01674629 -392.58094 0 1528500 -392.58094 -392.58094 -0.00056674095 -0.0029592396 0.003635816 -0.0023767993 -392.58094 0 1528541 -392.58094 -392.58094 0.0011937726 0.0016943315 0.0013080184 0.00057896795 -392.58094 0 Loop time of 0.740278 on 1 procs for 544 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 = -392.578179925 -392.580944662 -392.580944662 Force two-norm initial, final = 0.597114 2.71329e-06 Force max component initial, final = 0.564532 2.04242e-06 Final line search alpha, max atom move = 1 2.04242e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5729 | 0.5729 | 0.5729 | 0.0 | 77.39 Neigh | 0.041508 | 0.041508 | 0.041508 | 0.0 | 5.61 Comm | 0.072063 | 0.072063 | 0.072063 | 0.0 | 9.73 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.06 Other | | 0.05323 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13148 ave 13148 max 13148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13148 Ave neighs/atom = 113.345 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528541 -392.64047 -392.64047 -174.2466 59.26385 -30.421109 -551.58253 -392.64047 0 1528600 -392.64412 -392.64412 -20.133307 -24.267877 -41.451965 5.3199229 -392.64412 0 1528700 -392.64427 -392.64427 -6.9819508 -5.3107517 -11.851003 -3.7840973 -392.64427 0 1528800 -392.64427 -392.64427 0.39829279 0.29329934 0.55916029 0.34241873 -392.64427 0 1528900 -392.64427 -392.64427 0.010590214 0.077272314 -0.11798023 0.072478555 -392.64427 0 1529000 -392.64427 -392.64427 0.085343749 0.035857246 0.15294685 0.067227152 -392.64427 0 1529100 -392.64427 -392.64427 -0.0036904213 0.026286403 -0.0033741416 -0.033983526 -392.64427 0 1529200 -392.64427 -392.64427 -0.00057577669 0.0090452846 -0.01677077 0.0059981556 -392.64427 0 1529300 -392.64427 -392.64427 -3.4844382e-06 -2.1055252e-06 -2.9615713e-06 -5.386218e-06 -392.64427 0 1529400 -392.64427 -392.64427 -7.3674501e-08 -5.6931579e-08 2.5491683e-08 -1.8958361e-07 -392.64427 0 1529479 -392.64427 -392.64427 -2.4937854e-08 -3.4902149e-08 -1.7115385e-08 -2.2796027e-08 -392.64427 0 Loop time of 0.851941 on 1 procs for 938 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.640474041 -392.644271613 -392.644271613 Force two-norm initial, final = 0.693769 5.44005e-11 Force max component initial, final = 0.665016 4.20596e-11 Final line search alpha, max atom move = 1 4.20596e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69163 | 0.69163 | 0.69163 | 0.0 | 81.18 Neigh | 0.045636 | 0.045636 | 0.045636 | 0.0 | 5.36 Comm | 0.022048 | 0.022048 | 0.022048 | 0.0 | 2.59 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.09 Other | | 0.09167 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13148 ave 13148 max 13148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13148 Ave neighs/atom = 113.345 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529479 -392.71027 -392.71027 -204.60294 39.560129 -21.660468 -631.70848 -392.71027 0 1529500 -392.71465 -392.71465 27.671841 -50.414362 129.09136 4.3385265 -392.71465 0 1529600 -392.71514 -392.71514 17.763276 29.063806 16.062621 8.163401 -392.71514 0 1529700 -392.71516 -392.71516 0.28118523 -1.8254122 0.28157558 2.3873923 -392.71516 0 1529800 -392.71516 -392.71516 1.493122 0.72082447 1.1235943 2.6349471 -392.71516 0 1529900 -392.71516 -392.71516 0.012663356 -0.023532259 0.051719305 0.0098030225 -392.71516 0 1530000 -392.71516 -392.71516 -2.6312084e-05 -8.2192157e-05 5.2234489e-05 -4.8978585e-05 -392.71516 0 1530057 -392.71516 -392.71516 3.1375247e-07 7.8006554e-07 -4.5477405e-07 6.1596593e-07 -392.71516 0 Loop time of 0.413137 on 1 procs for 578 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 = -392.71027403 -392.715163317 -392.715163317 Force two-norm initial, final = 0.78955 1.34181e-08 Force max component initial, final = 0.761375 3.70859e-09 Final line search alpha, max atom move = 1 3.70859e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30454 | 0.30454 | 0.30454 | 0.0 | 73.71 Neigh | 0.053384 | 0.053384 | 0.053384 | 0.0 | 12.92 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 3.57 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.12 Other | | 0.03983 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 113.379 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530057 -392.78707 -392.78707 -233.0004 11.807563 -15.460788 -695.34796 -392.78707 0 1530100 -392.79272 -392.79272 42.840878 51.512157 147.731 -70.720527 -392.79272 0 1530200 -392.79298 -392.79298 0.54479053 8.4770273 -4.5823896 -2.2602661 -392.79298 0 1530300 -392.79299 -392.79299 -0.074902087 0.36909265 -0.47915085 -0.11464806 -392.79299 0 1530400 -392.79299 -392.79299 -0.26185594 -0.32660185 0.0036149017 -0.46258088 -392.79299 0 1530500 -392.79299 -392.79299 0.0018498056 0.031566054 -0.010946152 -0.015070485 -392.79299 0 1530550 -392.79299 -392.79299 5.3961007e-05 -0.00023892789 -8.3232026e-05 0.00048404294 -392.79299 0 Loop time of 0.563774 on 1 procs for 493 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 = -392.787073906 -392.792988861 -392.792988861 Force two-norm initial, final = 0.866284 1.46546e-06 Force max component initial, final = 0.837767 5.83279e-07 Final line search alpha, max atom move = 1 5.83279e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46211 | 0.46211 | 0.46211 | 0.0 | 81.97 Neigh | 0.025112 | 0.025112 | 0.025112 | 0.0 | 4.45 Comm | 0.026925 | 0.026925 | 0.026925 | 0.0 | 4.78 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.07 Other | | 0.04912 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530550 -392.86946 -392.86946 -247.44683 -14.523654 -8.389587 -719.42724 -392.86946 0 1530600 -392.87564 -392.87564 0.48365746 -3.1476943 2.9551124 1.6435543 -392.87564 0 1530700 -392.87585 -392.87585 -5.4538301 -4.2871549 -8.8663871 -3.2079484 -392.87585 0 1530800 -392.87585 -392.87585 -0.030603016 0.17660358 -0.26731595 -0.0010966763 -392.87585 0 1530900 -392.87585 -392.87585 -0.023881269 0.17984428 -0.33358703 0.08209894 -392.87585 0 1531000 -392.87585 -392.87585 -0.00043046421 -0.00037506413 -0.00050170606 -0.00041462245 -392.87585 0 1531100 -392.87585 -392.87585 2.5945235e-05 -4.8638301e-06 4.795843e-05 3.4741104e-05 -392.87585 0 1531200 -392.87585 -392.87585 -2.0179435e-07 -1.6248556e-07 -1.1821493e-07 -3.2468257e-07 -392.87585 0 1531225 -392.87585 -392.87585 5.061503e-09 2.5887481e-09 3.5420142e-08 -2.2824381e-08 -392.87585 0 Loop time of 0.471054 on 1 procs for 675 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.869464019 -392.875854618 -392.875854618 Force two-norm initial, final = 0.896269 5.32414e-11 Force max component initial, final = 0.866419 4.2639e-11 Final line search alpha, max atom move = 1 4.2639e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38859 | 0.38859 | 0.38859 | 0.0 | 82.49 Neigh | 0.017959 | 0.017959 | 0.017959 | 0.0 | 3.81 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 3.19 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.13 Other | | 0.04874 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531225 -392.95369 -392.95369 -242.77642 -41.69932 4.5973545 -691.22731 -392.95369 0 1531300 -392.95957 -392.95957 -7.6326355 -2.48114 -49.1689 28.752133 -392.95957 0 1531400 -392.95966 -392.95966 -0.39600107 -0.69638229 -0.21182475 -0.27979617 -392.95966 0 1531500 -392.95966 -392.95966 -0.33552453 -0.37270232 -0.85228496 0.21841368 -392.95966 0 1531600 -392.95967 -392.95967 -0.041127778 0.049145868 -0.033666269 -0.13886293 -392.95967 0 1531700 -392.95967 -392.95967 -0.00020397862 -0.00093823551 0.00021630943 0.00010999021 -392.95967 0 1531800 -392.95967 -392.95967 -1.1098435e-06 -1.0238846e-05 -1.6313392e-06 8.5406549e-06 -392.95967 0 1531819 -392.95967 -392.95967 -7.3338454e-06 -4.6285424e-06 -8.9641286e-06 -8.4088652e-06 -392.95967 0 Loop time of 0.457936 on 1 procs for 594 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 = -392.953694541 -392.95966512 -392.95966512 Force two-norm initial, final = 0.863509 1.75914e-08 Force max component initial, final = 0.832106 1.07867e-08 Final line search alpha, max atom move = 1 1.07867e-08 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35211 | 0.35211 | 0.35211 | 0.0 | 76.89 Neigh | 0.037416 | 0.037416 | 0.037416 | 0.0 | 8.17 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 3.26 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.11 Other | | 0.05289 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531819 -393.03323 -393.03323 -203.70584 -57.721986 42.549861 -595.94538 -393.03323 0 1531900 -393.03771 -393.03771 8.7828909 16.110033 -8.4077915 18.646431 -393.03771 0 1532000 -393.03782 -393.03782 -2.006203 -5.8810618 0.045351665 -0.18289888 -393.03782 0 1532100 -393.03782 -393.03782 -0.15409911 -0.29428564 -0.12680747 -0.04120421 -393.03782 0 1532200 -393.03782 -393.03782 -0.20814309 -0.086111404 -0.33877014 -0.19954771 -393.03782 0 1532300 -393.03782 -393.03782 0.0051825487 0.0050875255 0.0042130732 0.0062470475 -393.03782 0 1532400 -393.03782 -393.03782 -7.1170121e-07 1.4603163e-05 -2.7627406e-06 -1.3975526e-05 -393.03782 0 1532417 -393.03782 -393.03782 -5.0960356e-05 -5.6598144e-05 -4.6361707e-05 -4.9921217e-05 -393.03782 0 Loop time of 0.841995 on 1 procs for 598 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 = -393.033230134 -393.037820518 -393.037820518 Force two-norm initial, final = 0.750152 1.14855e-07 Force max component initial, final = 0.71713 6.80789e-08 Final line search alpha, max atom move = 1 6.80789e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66112 | 0.66112 | 0.66112 | 0.0 | 78.52 Neigh | 0.035894 | 0.035894 | 0.035894 | 0.0 | 4.26 Comm | 0.042387 | 0.042387 | 0.042387 | 0.0 | 5.03 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.07 Other | | 0.1019 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13194 ave 13194 max 13194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13194 Ave neighs/atom = 113.741 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532417 -393.09979 -393.09979 -142.64815 -72.069156 93.865523 -449.74083 -393.09979 0 1532500 -393.10253 -393.10253 -50.150207 -29.898529 -72.894802 -47.657291 -393.10253 0 1532600 -393.10258 -393.10258 2.4281797 0.29855813 6.4914263 0.49455469 -393.10258 0 1532700 -393.10258 -393.10258 -0.044872797 -0.41408667 1.6502478 -1.3707795 -393.10258 0 1532800 -393.10258 -393.10258 0.062012153 -0.10328066 0.30292132 -0.013604201 -393.10258 0 1532900 -393.10258 -393.10258 0.013835439 -0.11794943 0.11804445 0.041411293 -393.10258 0 1533000 -393.10258 -393.10258 -0.0010675167 -0.020796539 0.0032406978 0.014353291 -393.10258 0 1533100 -393.10258 -393.10258 0.039545117 0.029792052 0.064593463 0.024249836 -393.10258 0 1533170 -393.10258 -393.10258 0.0019408211 0.015359129 -0.0092822993 -0.00025436624 -393.10258 0 Loop time of 1.02442 on 1 procs for 753 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 = -393.099787252 -393.10257876 -393.10257876 Force two-norm initial, final = 0.582386 2.19664e-05 Force max component initial, final = 0.541035 1.84726e-05 Final line search alpha, max atom move = 1 1.84726e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83159 | 0.83159 | 0.83159 | 0.0 | 81.18 Neigh | 0.059618 | 0.059618 | 0.059618 | 0.0 | 5.82 Comm | 0.017952 | 0.017952 | 0.017952 | 0.0 | 1.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.07 Other | | 0.1144 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533170 -393.14666 -393.14666 -85.597557 -105.5874 140.29298 -291.49825 -393.14666 0 1533200 -393.14788 -393.14788 -3.6879296 -6.0461116 3.2308998 -8.248577 -393.14788 0 1533300 -393.14795 -393.14795 -1.4851164 -4.2732091 -3.218624 3.0364839 -393.14795 0 1533400 -393.14795 -393.14795 -0.25453481 0.29816642 -0.77992725 -0.28184361 -393.14795 0 1533500 -393.14795 -393.14795 -0.14210263 -0.20755926 -0.10578535 -0.11296328 -393.14795 0 1533600 -393.14795 -393.14795 -0.084902483 -0.1371532 0.004002866 -0.12155712 -393.14795 0 1533700 -393.14795 -393.14795 -0.057675031 -0.14413805 -0.15213226 0.12324522 -393.14795 0 1533800 -393.14795 -393.14795 -0.15952965 -0.084090348 -0.2278989 -0.16659969 -393.14795 0 1533900 -393.14795 -393.14795 -0.00081381222 0.0082841764 -0.0040765449 -0.0066490682 -393.14795 0 1534000 -393.14795 -393.14795 -0.00019496636 -0.0007616047 -0.00065108135 0.00082778699 -393.14795 0 1534004 -393.14795 -393.14795 0.00038972722 -0.00081718285 -0.00063561615 0.0026219807 -393.14795 0 Loop time of 1.10958 on 1 procs for 834 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 = -393.146659626 -393.147946974 -393.147946974 Force two-norm initial, final = 0.424097 3.40248e-06 Force max component initial, final = 0.350603 3.1541e-06 Final line search alpha, max atom move = 1 3.1541e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91687 | 0.91687 | 0.91687 | 0.0 | 82.63 Neigh | 0.042093 | 0.042093 | 0.042093 | 0.0 | 3.79 Comm | 0.035414 | 0.035414 | 0.035414 | 0.0 | 3.19 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.07 Other | | 0.1143 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13193 ave 13193 max 13193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13193 Ave neighs/atom = 113.733 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534004 -393.17142 -393.17142 -39.109916 -146.13031 177.04602 -148.24545 -393.17142 0 1534100 -393.1718 -393.1718 3.6008263 3.7755262 1.8675139 5.1594389 -393.1718 0 1534200 -393.17181 -393.17181 -0.19356172 -0.037706606 -0.31999904 -0.2229795 -393.17181 0 1534300 -393.17181 -393.17181 -0.031943475 0.29852299 -0.20716668 -0.18718674 -393.17181 0 1534400 -393.17181 -393.17181 0.0004872817 0.0029089009 0.0040604146 -0.0055074704 -393.17181 0 1534434 -393.17181 -393.17181 0.0010061674 -0.0098105578 -0.0041377778 0.016966838 -393.17181 0 Loop time of 0.657392 on 1 procs for 430 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 = -393.17141814 -393.171805719 -393.171805719 Force two-norm initial, final = 0.333713 2.42556e-05 Force max component initial, final = 0.212921 2.04066e-05 Final line search alpha, max atom move = 1 2.04066e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55826 | 0.55826 | 0.55826 | 0.0 | 84.92 Neigh | 0.027403 | 0.027403 | 0.027403 | 0.0 | 4.17 Comm | 0.023552 | 0.023552 | 0.023552 | 0.0 | 3.58 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.07 Other | | 0.04763 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534434 -393.17505 -393.17505 9.2910768 -170.36891 206.9935 -8.7513608 -393.17505 0 1534500 -393.17514 -393.17514 1.4069951 2.4787611 -0.65467849 2.3969027 -393.17514 0 1534600 -393.17514 -393.17514 0.60608471 1.0987744 1.2534809 -0.53400115 -393.17514 0 1534700 -393.17514 -393.17514 0.63788849 -0.12632779 0.83495042 1.2050428 -393.17514 0 1534800 -393.17514 -393.17514 -0.47798214 -0.69346664 0.31659072 -1.0570705 -393.17514 0 1534900 -393.17514 -393.17514 0.0010322292 -0.00066865195 0.00023296976 0.0035323699 -393.17514 0 1535000 -393.17514 -393.17514 0.00054459069 0.00072102501 0.00046640259 0.00044634449 -393.17514 0 1535024 -393.17514 -393.17514 0.0023911219 0.0029831038 0.0015136562 0.0026766058 -393.17514 0 Loop time of 0.898901 on 1 procs for 590 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 = -393.175052345 -393.175137274 -393.175137274 Force two-norm initial, final = 0.322867 5.20304e-06 Force max component initial, final = 0.248924 3.58841e-06 Final line search alpha, max atom move = 1 3.58841e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74836 | 0.74836 | 0.74836 | 0.0 | 83.25 Neigh | 0.019467 | 0.019467 | 0.019467 | 0.0 | 2.17 Comm | 0.050335 | 0.050335 | 0.050335 | 0.0 | 5.60 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.07 Other | | 0.07996 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13185 ave 13185 max 13185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13185 Ave neighs/atom = 113.664 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535024 -393.16101 -393.16101 28.934965 -218.85163 206.04677 99.609749 -393.16101 0 1535100 -393.16123 -393.16123 -2.1281673 -2.462071 -1.0688581 -2.8535728 -393.16123 0 1535200 -393.16123 -393.16123 0.084673853 -0.10246706 -0.22343261 0.57992123 -393.16123 0 1535300 -393.16123 -393.16123 0.00020335144 -0.00039527726 0.00096773149 3.760009e-05 -393.16123 0 1535400 -393.16123 -393.16123 -3.512568e-05 -4.0369442e-05 -4.0105252e-05 -2.4902347e-05 -393.16123 0 1535500 -393.16123 -393.16123 -1.2601357e-07 -1.0963123e-07 -1.3516835e-07 -1.3324111e-07 -393.16123 0 1535572 -393.16123 -393.16123 -3.8465732e-09 -4.0906273e-09 -6.5424218e-09 -9.0667046e-10 -393.16123 0 Loop time of 0.763049 on 1 procs for 548 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 = -393.161011384 -393.161234973 -393.161234973 Force two-norm initial, final = 0.382716 1.08466e-11 Force max component initial, final = 0.263187 7.86578e-12 Final line search alpha, max atom move = 1 7.86578e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68028 | 0.68028 | 0.68028 | 0.0 | 89.15 Neigh | 0.0062222 | 0.0062222 | 0.0062222 | 0.0 | 0.82 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 1.68 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.07 Other | | 0.06306 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535572 -393.17854 -393.17854 -26.340742 -3.2751276 38.530991 -114.27809 -393.17854 0 1535600 -393.17871 -393.17871 1.6843754 -6.082427 8.6573286 2.4782245 -393.17871 0 1535700 -393.17873 -393.17873 -0.40884069 0.34684999 -1.9756093 0.40223719 -393.17873 0 1535800 -393.17873 -393.17873 0.8616186 0.38820722 1.4138811 0.78276751 -393.17873 0 1535900 -393.17873 -393.17873 -0.018136546 0.16346284 -0.2553115 0.037439022 -393.17873 0 1536000 -393.17873 -393.17873 0.0017131795 0.0034772623 0.0011741913 0.00048808484 -393.17873 0 1536100 -393.17873 -393.17873 0.0010815996 0.00069482656 0.00075887073 0.0017911015 -393.17873 0 1536200 -393.17873 -393.17873 -3.2979298e-06 -5.9650232e-05 2.8036366e-05 2.1720076e-05 -393.17873 0 1536300 -393.17873 -393.17873 1.1363949e-07 -7.7383349e-07 -1.1126747e-06 2.2274266e-06 -393.17873 0 1536400 -393.17873 -393.17873 3.2528282e-08 2.5431288e-08 1.7221927e-08 5.493163e-08 -393.17873 0 1536437 -393.17873 -393.17873 -5.6006714e-09 -8.7022727e-09 -6.4636941e-09 -1.6360474e-09 -393.17873 0 Loop time of 1.20326 on 1 procs for 865 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 = -393.178538444 -393.178727613 -393.178727613 Force two-norm initial, final = 0.151176 1.35074e-11 Force max component initial, final = 0.137434 1.04652e-11 Final line search alpha, max atom move = 1 1.04652e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99299 | 0.99299 | 0.99299 | 0.0 | 82.52 Neigh | 0.011379 | 0.011379 | 0.011379 | 0.0 | 0.95 Comm | 0.03226 | 0.03226 | 0.03226 | 0.0 | 2.68 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.07 Other | | 0.1656 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536437 -393.15419 -393.15419 29.343772 -264.51782 198.53268 154.01645 -393.15419 0 1536500 -393.15459 -393.15459 -0.0082411398 -0.071962114 0.16492678 -0.11768808 -393.15459 0 1536600 -393.1546 -393.1546 -0.018156892 -0.011952007 -0.036974014 -0.0055446568 -393.1546 0 1536700 -393.1546 -393.1546 0.0026612164 -0.014383314 0.019327682 0.0030392815 -393.1546 0 1536800 -393.1546 -393.1546 -0.00011457559 9.4750889e-05 -0.00032574431 -0.00011273336 -393.1546 0 1536900 -393.1546 -393.1546 -2.2505714e-08 3.6206887e-08 -1.0129457e-07 -2.4294608e-09 -393.1546 0 1536908 -393.1546 -393.1546 -1.0920611e-08 1.6248163e-08 -3.5333233e-08 -1.3676764e-08 -393.1546 0 Loop time of 0.448258 on 1 procs for 471 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.154188885 -393.154596724 -393.154596724 Force two-norm initial, final = 0.442335 5.77364e-11 Force max component initial, final = 0.318105 4.24807e-11 Final line search alpha, max atom move = 1 4.24807e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37981 | 0.37981 | 0.37981 | 0.0 | 84.73 Neigh | 0.022807 | 0.022807 | 0.022807 | 0.0 | 5.09 Comm | 0.0095003 | 0.0095003 | 0.0095003 | 0.0 | 2.12 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0067396 | 0.0067396 | 0.0067396 | 0.0 | 1.50 Other | | 0.02931 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536908 -393.12177 -393.12177 57.429367 -218.89895 186.38579 204.80126 -393.12177 0 1537000 -393.12239 -393.12239 -1.2243635 -3.9213634 -0.50815257 0.75642543 -393.12239 0 1537100 -393.12239 -393.12239 1.6449785 -0.13419923 4.3576603 0.71147449 -393.12239 0 1537200 -393.12239 -393.12239 0.28555153 -0.051677987 0.5624227 0.34590986 -393.12239 0 1537300 -393.12239 -393.12239 0.014152504 0.021060878 0.015977211 0.0054194208 -393.12239 0 1537400 -393.12239 -393.12239 0.00083590984 5.4882233e-05 0.000546039 0.0019068083 -393.12239 0 1537445 -393.12239 -393.12239 0.00030542091 -0.00035663154 0.00063829656 0.0006345977 -393.12239 0 Loop time of 0.488043 on 1 procs for 537 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.121770137 -393.122393688 -393.122393688 Force two-norm initial, final = 0.431325 1.17115e-06 Force max component initial, final = 0.263253 7.67515e-07 Final line search alpha, max atom move = 1 7.67515e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39416 | 0.39416 | 0.39416 | 0.0 | 80.76 Neigh | 0.014979 | 0.014979 | 0.014979 | 0.0 | 3.07 Comm | 0.011429 | 0.011429 | 0.011429 | 0.0 | 2.34 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.09 Other | | 0.06692 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13181 ave 13181 max 13181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13181 Ave neighs/atom = 113.629 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537445 -393.08778 -393.08778 85.83907 -129.49435 166.85895 220.15261 -393.08778 0 1537500 -393.08846 -393.08846 5.1477665 0.71332026 7.3523958 7.3775835 -393.08846 0 1537600 -393.08847 -393.08847 3.3104696 3.431769 5.5459864 0.95365347 -393.08847 0 1537700 -393.08848 -393.08848 -0.12171297 -1.2103724 -0.19736447 1.042598 -393.08848 0 1537800 -393.08848 -393.08848 -0.060862183 -0.056535486 -0.052177013 -0.07387405 -393.08848 0 1537900 -393.08848 -393.08848 -0.014262786 -0.015209595 -0.0072454649 -0.020333298 -393.08848 0 1538000 -393.08848 -393.08848 -0.008294041 -0.0084383299 -0.0048580729 -0.01158572 -393.08848 0 1538076 -393.08848 -393.08848 0.0001774498 0.00011353461 0.00035008017 6.8734627e-05 -393.08848 0 Loop time of 0.578408 on 1 procs for 631 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.087775757 -393.08847589 -393.08847589 Force two-norm initial, final = 0.37671 4.53618e-07 Force max component initial, final = 0.264779 4.21026e-07 Final line search alpha, max atom move = 1 4.21026e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49676 | 0.49676 | 0.49676 | 0.0 | 85.88 Neigh | 0.018461 | 0.018461 | 0.018461 | 0.0 | 3.19 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 2.61 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.10 Other | | 0.0474 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12947 Ave neighs/atom = 111.612 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538076 -393.0575 -393.0575 91.047486 -60.02493 137.59869 195.5687 -393.0575 0 1538100 -393.05804 -393.05804 -2.0050078 -0.088653295 -4.1209759 -1.8053944 -393.05804 0 1538200 -393.05808 -393.05808 -0.078242716 -0.31679789 1.9390138 -1.856944 -393.05808 0 1538300 -393.05808 -393.05808 0.38267651 0.67618721 0.57797707 -0.10613474 -393.05808 0 1538400 -393.05808 -393.05808 -0.0070143436 -0.036388875 0.48337082 -0.46802498 -393.05808 0 1538500 -393.05808 -393.05808 -0.014059255 -0.019640417 -0.026957457 0.0044201086 -393.05808 0 1538600 -393.05808 -393.05808 4.4043987e-05 -0.00017531099 2.170649e-05 0.00028573646 -393.05808 0 1538700 -393.05808 -393.05808 1.7341512e-05 5.5053469e-05 -8.1458458e-07 -2.2143493e-06 -393.05808 0 1538762 -393.05808 -393.05808 -2.4080101e-05 -2.8497415e-05 -3.2935457e-05 -1.0807432e-05 -393.05808 0 Loop time of 0.44746 on 1 procs for 686 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 = -393.057495542 -393.058078464 -393.058078464 Force two-norm initial, final = 0.307144 5.41229e-08 Force max component initial, final = 0.235236 3.96169e-08 Final line search alpha, max atom move = 1 3.96169e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37673 | 0.37673 | 0.37673 | 0.0 | 84.19 Neigh | 0.0099063 | 0.0099063 | 0.0099063 | 0.0 | 2.21 Comm | 0.014637 | 0.014637 | 0.014637 | 0.0 | 3.27 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.13 Other | | 0.04546 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12936 ave 12936 max 12936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12936 Ave neighs/atom = 111.517 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538762 -393.03388 -393.03388 72.778257 -32.276287 101.47388 149.13718 -393.03388 0 1538800 -393.03423 -393.03423 1.8423372 1.0623092 1.9307947 2.5339078 -393.03423 0 1538900 -393.03424 -393.03424 -1.4840759 -0.52199622 -1.8170583 -2.1131731 -393.03424 0 1539000 -393.03424 -393.03424 0.017622679 -0.1407784 -0.046636542 0.24028298 -393.03424 0 1539100 -393.03424 -393.03424 0.025052504 0.016746305 0.038150318 0.020260888 -393.03424 0 1539200 -393.03424 -393.03424 0.00062928457 0.00058193738 0.00044350436 0.00086241196 -393.03424 0 1539300 -393.03424 -393.03424 9.5803738e-06 -4.8292913e-05 6.1565843e-05 1.5468192e-05 -393.03424 0 1539400 -393.03424 -393.03424 4.9619415e-08 -7.2863538e-08 8.9719448e-09 2.1274984e-07 -393.03424 0 1539451 -393.03424 -393.03424 -4.1266974e-08 -1.5846866e-08 -8.4122195e-08 -2.3831861e-08 -393.03424 0 Loop time of 0.568069 on 1 procs for 689 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 = -393.03388248 -393.034243126 -393.034243126 Force two-norm initial, final = 0.229374 1.073e-10 Force max component initial, final = 0.179408 1.01201e-10 Final line search alpha, max atom move = 1 1.01201e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4985 | 0.4985 | 0.4985 | 0.0 | 87.75 Neigh | 0.0097039 | 0.0097039 | 0.0097039 | 0.0 | 1.71 Comm | 0.014186 | 0.014186 | 0.014186 | 0.0 | 2.50 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.11 Other | | 0.04492 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12932 ave 12932 max 12932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12932 Ave neighs/atom = 111.483 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539451 -393.01785 -393.01785 37.879903 -37.743622 61.456355 89.926976 -393.01785 0 1539500 -393.01799 -393.01799 19.743728 27.399579 9.534284 22.297322 -393.01799 0 1539600 -393.018 -393.018 0.11922809 0.16298131 0.07128382 0.12341915 -393.018 0 1539700 -393.018 -393.018 0.0044558258 -0.014869487 0.0082283267 0.020008638 -393.018 0 1539800 -393.018 -393.018 0.0043671119 0.0022119106 0.0037979816 0.0070914433 -393.018 0 1539900 -393.018 -393.018 2.2299337e-07 -3.7649028e-07 -7.2957337e-07 1.7750438e-06 -393.018 0 1539929 -393.018 -393.018 -1.9696152e-07 7.4055394e-07 -3.528801e-07 -9.785584e-07 -393.018 0 Loop time of 0.291362 on 1 procs for 478 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 = -393.017853789 -393.017995948 -393.017995948 Force two-norm initial, final = 0.14425 1.62918e-09 Force max component initial, final = 0.10819 1.17727e-09 Final line search alpha, max atom move = 1 1.17727e-09 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24626 | 0.24626 | 0.24626 | 0.0 | 84.52 Neigh | 0.0046885 | 0.0046885 | 0.0046885 | 0.0 | 1.61 Comm | 0.0095522 | 0.0095522 | 0.0095522 | 0.0 | 3.28 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.13 Other | | 0.03039 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12944 ave 12944 max 12944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12944 Ave neighs/atom = 111.586 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539929 -393.0094 -393.0094 9.319338 -27.478194 22.661019 32.775189 -393.0094 0 1540000 -393.00942 -393.00942 -0.11480332 -1.9684698 0.96931214 0.65474768 -393.00942 0 1540100 -393.00942 -393.00942 0.0026345299 0.028755159 -0.057025136 0.036173567 -393.00942 0 1540200 -393.00942 -393.00942 -0.001899532 0.036845569 -0.0087899619 -0.033754203 -393.00942 0 1540300 -393.00942 -393.00942 -0.00024225033 -0.0002422739 -0.00024369347 -0.00024078361 -393.00942 0 1540400 -393.00942 -393.00942 3.8019002e-09 3.4067248e-09 -2.5061448e-11 8.0240371e-09 -393.00942 0 1540415 -393.00942 -393.00942 1.684564e-09 1.3995254e-08 8.8021964e-09 -1.7743759e-08 -393.00942 0 Loop time of 0.515974 on 1 procs for 486 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 = -393.009396068 -393.009418559 -393.009418559 Force two-norm initial, final = 0.0603146 3.8387e-11 Force max component initial, final = 0.0394333 2.1348e-11 Final line search alpha, max atom move = 1 2.1348e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45159 | 0.45159 | 0.45159 | 0.0 | 87.52 Neigh | 0.0031788 | 0.0031788 | 0.0031788 | 0.0 | 0.62 Comm | 0.010706 | 0.010706 | 0.010706 | 0.0 | 2.07 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.08 Other | | 0.04996 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540415 -393.00873 -393.00873 -7.1966528 10.164689 -13.862607 -17.89204 -393.00873 0 1540500 -393.00874 -393.00874 0.36184332 0.13303668 0.65280082 0.29969245 -393.00874 0 1540600 -393.00874 -393.00874 -0.049907173 0.030319307 -0.33351464 0.15347381 -393.00874 0 1540700 -393.00874 -393.00874 -0.050363666 -0.031936431 -0.057313475 -0.061841091 -393.00874 0 1540800 -393.00874 -393.00874 -0.0048105648 -0.004460208 -0.0080933993 -0.0018780872 -393.00874 0 1540890 -393.00874 -393.00874 7.5604658e-07 1.6082293e-05 -1.0495329e-05 -3.318824e-06 -393.00874 0 Loop time of 0.574579 on 1 procs for 475 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 = -393.008734077 -393.008743124 -393.008743124 Force two-norm initial, final = 0.0315364 2.40087e-08 Force max component initial, final = 0.021527 1.93491e-08 Final line search alpha, max atom move = 1 1.93491e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49267 | 0.49267 | 0.49267 | 0.0 | 85.74 Neigh | 0.012233 | 0.012233 | 0.012233 | 0.0 | 2.13 Comm | 0.024201 | 0.024201 | 0.024201 | 0.0 | 4.21 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.04489 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540890 -393.01601 -393.01601 -29.835351 31.424481 -50.840479 -70.090055 -393.01601 0 1540900 -393.01609 -393.01609 0.88528382 -11.469077 20.788741 -6.6638125 -393.01609 0 1541000 -393.01611 -393.01611 2.4011507 2.5996435 2.4638436 2.139965 -393.01611 0 1541100 -393.01611 -393.01611 -0.24184773 -1.0664596 -0.36587686 0.70679332 -393.01611 0 1541200 -393.01611 -393.01611 -0.028504784 0.11793751 0.035840505 -0.23929237 -393.01611 0 1541300 -393.01611 -393.01611 0.011969279 0.015250547 0.011966435 0.0086908551 -393.01611 0 1541400 -393.01611 -393.01611 0.0035069981 -0.0031257546 0.013237301 0.00040944748 -393.01611 0 1541500 -393.01611 -393.01611 0.00023060696 0.00077687224 0.00018003307 -0.00026508444 -393.01611 0 1541543 -393.01611 -393.01611 -5.0913031e-05 -2.6300342e-05 -5.0660095e-05 -7.5778657e-05 -393.01611 0 Loop time of 0.952174 on 1 procs for 653 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 = -393.016013644 -393.01611282 -393.01611282 Force two-norm initial, final = 0.115442 1.22153e-07 Force max component initial, final = 0.0843287 9.11742e-08 Final line search alpha, max atom move = 1 9.11742e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76221 | 0.76221 | 0.76221 | 0.0 | 80.05 Neigh | 0.0080776 | 0.0080776 | 0.0080776 | 0.0 | 0.85 Comm | 0.047728 | 0.047728 | 0.047728 | 0.0 | 5.01 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.07 Other | | 0.1333 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541543 -393.0315 -393.0315 -61.749286 26.745654 -88.79397 -123.19954 -393.0315 0 1541600 -393.03179 -393.03179 1.349168 -7.666598 5.267789 6.4463129 -393.03179 0 1541700 -393.0318 -393.0318 4.1253141 6.350935 2.3630406 3.6619668 -393.0318 0 1541800 -393.0318 -393.0318 -0.54724547 -0.062835057 0.1378097 -1.7167111 -393.0318 0 1541900 -393.0318 -393.0318 -2.7891474 -2.6851243 -2.8566318 -2.8256863 -393.0318 0 1542000 -393.0318 -393.0318 -0.23157567 -0.30725073 -0.15158226 -0.23589402 -393.0318 0 1542100 -393.0318 -393.0318 0.012390913 -0.006738583 0.016866489 0.027044833 -393.0318 0 1542200 -393.0318 -393.0318 -1.9687056e-05 2.2062174e-05 -2.4672009e-05 -5.6451333e-05 -393.0318 0 1542300 -393.0318 -393.0318 -2.6425762e-08 9.473211e-07 -1.0482595e-06 2.1661112e-08 -393.0318 0 1542372 -393.0318 -393.0318 1.3912262e-09 -1.0763075e-08 2.6969603e-08 -1.203285e-08 -393.0318 0 Loop time of 0.817012 on 1 procs for 829 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 = -393.031502685 -393.031800877 -393.031800877 Force two-norm initial, final = 0.193607 3.89161e-11 Force max component initial, final = 0.148221 3.24453e-11 Final line search alpha, max atom move = 1 3.24453e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64793 | 0.64793 | 0.64793 | 0.0 | 79.30 Neigh | 0.033326 | 0.033326 | 0.033326 | 0.0 | 4.08 Comm | 0.030815 | 0.030815 | 0.030815 | 0.0 | 3.77 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.10 Other | | 0.104 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12968 ave 12968 max 12968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12968 Ave neighs/atom = 111.793 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542372 -393.0549 -393.0549 -79.410289 45.630686 -123.27073 -160.59082 -393.0549 0 1542400 -393.05537 -393.05537 30.629675 61.608001 36.85196 -6.5709373 -393.05537 0 1542500 -393.05542 -393.05542 -0.12149555 0.45916622 -0.4034869 -0.42016597 -393.05542 0 1542600 -393.05542 -393.05542 -0.15696081 0.028983694 -0.57184808 0.071981954 -393.05542 0 1542700 -393.05542 -393.05542 0.008198688 0.02602379 0.0012035175 -0.0026312436 -393.05542 0 1542800 -393.05542 -393.05542 0.0033360129 -0.016759726 0.014303509 0.012464255 -393.05542 0 1542900 -393.05542 -393.05542 -0.00041588655 -0.00057672743 0.001096211 -0.0017671432 -393.05542 0 1542934 -393.05542 -393.05542 5.0714304e-06 0.0001122511 9.74634e-05 -0.0001945002 -393.05542 0 Loop time of 0.654128 on 1 procs for 562 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 = -393.054901078 -393.055418173 -393.055418173 Force two-norm initial, final = 0.259935 3.71659e-07 Force max component initial, final = 0.193188 2.33983e-07 Final line search alpha, max atom move = 1 2.33983e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53299 | 0.53299 | 0.53299 | 0.0 | 81.48 Neigh | 0.017801 | 0.017801 | 0.017801 | 0.0 | 2.72 Comm | 0.013067 | 0.013067 | 0.013067 | 0.0 | 2.00 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.08 Other | | 0.08961 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542934 -393.08393 -393.08393 -71.085455 107.46006 -151.15327 -169.56316 -393.08393 0 1543000 -393.08453 -393.08453 -5.2612525 -8.7004201 -3.1036152 -3.9797223 -393.08453 0 1543100 -393.08455 -393.08455 0.72837288 2.1594172 -0.50535878 0.53106017 -393.08455 0 1543200 -393.08455 -393.08455 0.1279149 0.34725556 0.21034134 -0.17385221 -393.08455 0 1543300 -393.08455 -393.08455 0.0063181738 -0.0051081232 -0.0019738038 0.026036449 -393.08455 0 1543400 -393.08455 -393.08455 0.022798017 0.035756623 0.018365043 0.014272385 -393.08455 0 1543500 -393.08455 -393.08455 0.00030256401 0.0022745325 0.0011141649 -0.0024810054 -393.08455 0 1543600 -393.08455 -393.08455 2.1210483e-05 3.2813301e-05 3.6445254e-05 -5.6271047e-06 -393.08455 0 1543640 -393.08455 -393.08455 1.5340251e-05 1.6055886e-05 1.5497921e-05 1.4466946e-05 -393.08455 0 Loop time of 0.478189 on 1 procs for 706 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 = -393.083933954 -393.084552437 -393.084552437 Force two-norm initial, final = 0.312318 3.24917e-08 Force max component initial, final = 0.203956 1.93069e-08 Final line search alpha, max atom move = 1 1.93069e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39211 | 0.39211 | 0.39211 | 0.0 | 82.00 Neigh | 0.022377 | 0.022377 | 0.022377 | 0.0 | 4.68 Comm | 0.015701 | 0.015701 | 0.015701 | 0.0 | 3.28 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.14 Other | | 0.04722 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12991 ave 12991 max 12991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12991 Ave neighs/atom = 111.991 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543640 -393.11384 -393.11384 -39.007945 199.29617 -170.75156 -145.56844 -393.11384 0 1543700 -393.11437 -393.11437 -7.3866907 -15.289802 -1.1351117 -5.7351588 -393.11437 0 1543800 -393.11438 -393.11438 -0.06601286 -0.093264131 -0.29307402 0.18829957 -393.11438 0 1543900 -393.11438 -393.11438 0.014005725 -0.0080812065 0.030648834 0.019449547 -393.11438 0 1544000 -393.11438 -393.11438 0.029565599 0.0258083 0.058479792 0.0044087063 -393.11438 0 1544100 -393.11438 -393.11438 -0.00031134918 -0.00094926914 -0.0062995945 0.0063148161 -393.11438 0 1544200 -393.11438 -393.11438 3.711023e-08 -2.6601891e-06 2.197526e-06 5.7399379e-07 -393.11438 0 1544294 -393.11438 -393.11438 4.2220978e-07 6.5848391e-07 4.5768647e-07 1.5045895e-07 -393.11438 0 Loop time of 0.886918 on 1 procs for 654 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 = -393.113837632 -393.114379156 -393.114379156 Force two-norm initial, final = 0.367998 1.06598e-09 Force max component initial, final = 0.239693 7.91667e-10 Final line search alpha, max atom move = 1 7.91667e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73924 | 0.73924 | 0.73924 | 0.0 | 83.35 Neigh | 0.024817 | 0.024817 | 0.024817 | 0.0 | 2.80 Comm | 0.0277 | 0.0277 | 0.0277 | 0.0 | 3.12 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.07 Other | | 0.09443 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544294 -393.13827 -393.13827 -7.357354 266.11977 -184.03268 -104.15915 -393.13827 0 1544300 -393.13857 -393.13857 -64.001437 -33.8477 -72.091754 -86.064857 -393.13857 0 1544400 -393.13864 -393.13864 -2.2721151 -2.3725645 -3.3663119 -1.077469 -393.13864 0 1544500 -393.13864 -393.13864 0.051522539 0.20173905 -0.091037664 0.043866234 -393.13864 0 1544600 -393.13864 -393.13864 0.043949347 -0.12185798 0.1182613 0.13544472 -393.13864 0 1544700 -393.13864 -393.13864 0.0031217074 0.0030312109 0.0061413365 0.00019257476 -393.13864 0 1544741 -393.13864 -393.13864 -0.0020658695 -0.00082212163 -0.00036637722 -0.0050091098 -393.13864 0 Loop time of 0.390113 on 1 procs for 447 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 = -393.138272773 -393.138639065 -393.138639065 Force two-norm initial, final = 0.41237 6.2226e-06 Force max component initial, final = 0.320041 6.02472e-06 Final line search alpha, max atom move = 1 6.02472e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30698 | 0.30698 | 0.30698 | 0.0 | 78.69 Neigh | 0.018918 | 0.018918 | 0.018918 | 0.0 | 4.85 Comm | 0.0111 | 0.0111 | 0.0111 | 0.0 | 2.85 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.11 Other | | 0.05259 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 33 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544741 -393.15186 -393.15186 -7.7408199 240.36873 -197.14999 -66.441205 -393.15186 0 1544800 -393.15205 -393.15205 2.265179 1.2371881 2.5379292 3.0204197 -393.15205 0 1544900 -393.15205 -393.15205 -0.27973334 -0.087335179 -0.44362029 -0.30824455 -393.15205 0 1545000 -393.15205 -393.15205 -0.22043274 -0.017733376 -0.44337688 -0.20018795 -393.15205 0 1545100 -393.15205 -393.15205 0.0085073623 0.29203265 -0.21862019 -0.047890373 -393.15205 0 1545200 -393.15205 -393.15205 -0.0022677689 -0.0015660507 -0.00036980901 -0.0048674469 -393.15205 0 1545300 -393.15205 -393.15205 4.6079868e-05 -6.5211334e-05 0.00012663099 7.6819944e-05 -393.15205 0 1545400 -393.15205 -393.15205 -3.3089565e-07 3.9156669e-07 -2.3684297e-07 -1.1474107e-06 -393.15205 0 1545500 -393.15205 -393.15205 3.710254e-09 4.938634e-08 -4.6585973e-08 8.3303949e-09 -393.15205 0 1545549 -393.15205 -393.15205 -4.6628531e-09 1.6282019e-09 -5.3706977e-09 -1.0246064e-08 -393.15205 0 Loop time of 0.949291 on 1 procs for 808 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 = -393.151860335 -393.152051416 -393.152051416 Force two-norm initial, final = 0.383695 1.95951e-11 Force max component initial, final = 0.289066 1.23227e-11 Final line search alpha, max atom move = 1 1.23227e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80417 | 0.80417 | 0.80417 | 0.0 | 84.71 Neigh | 0.0071895 | 0.0071895 | 0.0071895 | 0.0 | 0.76 Comm | 0.036009 | 0.036009 | 0.036009 | 0.0 | 3.79 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.09 Other | | 0.1009 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13235 ave 13235 max 13235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13235 Ave neighs/atom = 114.095 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545549 -393.15065 -393.15065 -11.720066 181.95803 -210.69328 -6.4249489 -393.15065 0 1545600 -393.15073 -393.15073 -0.19220151 -1.5083662 0.79993653 0.13182512 -393.15073 0 1545700 -393.15073 -393.15073 -0.0030833041 0.42169945 -0.11387282 -0.31707655 -393.15073 0 1545800 -393.15073 -393.15073 0.061838208 0.0066457525 0.1394978 0.039371071 -393.15073 0 1545900 -393.15073 -393.15073 -0.086616937 -0.10601873 -0.063062139 -0.090769944 -393.15073 0 1546000 -393.15073 -393.15073 -0.00061856093 -0.00091855608 -0.00040792914 -0.00052919756 -393.15073 0 1546009 -393.15073 -393.15073 9.4451769e-05 -0.00064490355 0.0013449917 -0.00041673285 -393.15073 0 Loop time of 0.64789 on 1 procs for 460 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 = -393.150651971 -393.150731406 -393.150731406 Force two-norm initial, final = 0.335039 2.35378e-06 Force max component initial, final = 0.253374 1.61792e-06 Final line search alpha, max atom move = 1 1.61792e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48067 | 0.48067 | 0.48067 | 0.0 | 74.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053397 | 0.053397 | 0.053397 | 0.0 | 8.24 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.08 Other | | 0.1132 | | | 17.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546009 -393.13043 -393.13043 15.503729 146.45304 -204.48112 104.53927 -393.13043 0 1546100 -393.13073 -393.13073 -7.7844894 -6.6508647 -9.2165064 -7.4860969 -393.13073 0 1546200 -393.13073 -393.13073 0.060517287 -0.30183459 0.68724393 -0.20385748 -393.13073 0 1546300 -393.13073 -393.13073 0.13614243 0.21478893 -0.11154945 0.3051878 -393.13073 0 1546400 -393.13073 -393.13073 0.15667069 0.22607293 0.26388112 -0.019941982 -393.13073 0 1546410 -393.13073 -393.13073 0.0086087043 0.027187819 -0.035211265 0.033849559 -393.13073 0 Loop time of 0.523114 on 1 procs for 401 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 = -393.130429062 -393.130730785 -393.130730785 Force two-norm initial, final = 0.331613 7.18805e-05 Force max component initial, final = 0.2459 4.23574e-05 Final line search alpha, max atom move = 1 4.23574e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42247 | 0.42247 | 0.42247 | 0.0 | 80.76 Neigh | 0.042843 | 0.042843 | 0.042843 | 0.0 | 8.19 Comm | 0.0090046 | 0.0090046 | 0.0090046 | 0.0 | 1.72 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.07 Other | | 0.04837 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546410 -393.0889 -393.0889 58.875505 105.8012 -181.18701 252.01232 -393.0889 0 1546500 -393.09005 -393.09005 -0.60909404 -1.129045 1.090574 -1.7888111 -393.09005 0 1546600 -393.09006 -393.09006 -0.52713263 -0.66097503 -0.91305904 -0.0073638178 -393.09006 0 1546700 -393.09006 -393.09006 -0.24454297 -0.017886455 -0.28772813 -0.42801432 -393.09006 0 1546800 -393.09006 -393.09006 -0.054236714 0.31250817 0.42949074 -0.90470906 -393.09006 0 1546900 -393.09006 -393.09006 -0.023266703 -0.017564997 -0.025561611 -0.0266735 -393.09006 0 1547000 -393.09006 -393.09006 8.3181941e-05 -0.0014793572 0.0016175164 0.0001113866 -393.09006 0 1547100 -393.09006 -393.09006 4.8939188e-06 6.8982308e-06 1.3661437e-05 -5.8779111e-06 -393.09006 0 1547200 -393.09006 -393.09006 -3.4113333e-09 -1.0855249e-08 1.27802e-08 -1.215895e-08 -393.09006 0 1547235 -393.09006 -393.09006 4.6257363e-08 -4.3010559e-10 1.3451088e-07 4.6913183e-09 -393.09006 0 Loop time of 0.536541 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.088898568 -393.090056314 -393.090056314 Force two-norm initial, final = 0.409056 1.62109e-10 Force max component initial, final = 0.303067 1.61818e-10 Final line search alpha, max atom move = 1 1.61818e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44349 | 0.44349 | 0.44349 | 0.0 | 82.66 Neigh | 0.019517 | 0.019517 | 0.019517 | 0.0 | 3.64 Comm | 0.017831 | 0.017831 | 0.017831 | 0.0 | 3.32 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.13 Other | | 0.05489 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547235 -393.02755 -393.02755 122.16552 78.836709 -136.65592 424.31578 -393.02755 0 1547300 -393.03021 -393.03021 -3.9017303 -2.0265243 7.9337909 -17.612457 -393.03021 0 1547400 -393.0303 -393.0303 1.923009 -0.056665938 1.4463099 4.3793831 -393.0303 0 1547500 -393.0303 -393.0303 -0.088234702 -0.20418043 0.2125148 -0.27303848 -393.0303 0 1547600 -393.0303 -393.0303 0.053726822 0.083928054 -0.048396222 0.12564863 -393.0303 0 1547700 -393.0303 -393.0303 -0.00037714896 -0.00080868787 0.00035229438 -0.00067505339 -393.0303 0 1547793 -393.0303 -393.0303 -1.4433692e-05 -3.1192687e-05 1.0558603e-05 -2.2666993e-05 -393.0303 0 Loop time of 0.368022 on 1 procs for 558 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 = -393.027549808 -393.030302527 -393.030302527 Force two-norm initial, final = 0.569928 4.87402e-08 Force max component initial, final = 0.510324 3.75233e-08 Final line search alpha, max atom move = 1 3.75233e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29496 | 0.29496 | 0.29496 | 0.0 | 80.15 Neigh | 0.023655 | 0.023655 | 0.023655 | 0.0 | 6.43 Comm | 0.012621 | 0.012621 | 0.012621 | 0.0 | 3.43 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.13 Other | | 0.03621 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547793 -392.95237 -392.95237 190.64852 67.780626 -79.972805 584.13772 -392.95237 0 1547800 -392.95569 -392.95569 33.316236 94.072551 31.602414 -25.726256 -392.95569 0 1547900 -392.95703 -392.95703 1.5388806 5.5465584 1.2471246 -2.1770411 -392.95703 0 1548000 -392.95705 -392.95705 0.20180194 0.94354073 -0.084459089 -0.25367582 -392.95705 0 1548100 -392.95705 -392.95705 -0.092938338 -0.17500124 0.16116197 -0.26497575 -392.95705 0 1548200 -392.95705 -392.95705 -0.07197 -0.19309604 0.047468579 -0.070282537 -392.95705 0 1548300 -392.95705 -392.95705 -0.00013840854 -0.00026872725 0.00013041416 -0.00027691251 -392.95705 0 1548303 -392.95705 -392.95705 0.00055394129 -0.00045361188 -0.00038762815 0.0025030639 -392.95705 0 Loop time of 0.442791 on 1 procs for 510 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 = -392.952365227 -392.957047794 -392.957047794 Force two-norm initial, final = 0.746912 3.16797e-06 Force max component initial, final = 0.702674 3.01035e-06 Final line search alpha, max atom move = 1 3.01035e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34436 | 0.34436 | 0.34436 | 0.0 | 77.77 Neigh | 0.020989 | 0.020989 | 0.020989 | 0.0 | 4.74 Comm | 0.028226 | 0.028226 | 0.028226 | 0.0 | 6.37 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.10 Other | | 0.04866 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548303 -392.87122 -392.87122 235.71847 50.937393 -34.245116 690.46314 -392.87122 0 1548400 -392.87728 -392.87728 4.1664769 6.0672145 -12.566499 18.998715 -392.87728 0 1548500 -392.87733 -392.87733 0.31294222 -0.19327196 0.74260333 0.3894953 -392.87733 0 1548600 -392.87733 -392.87733 -0.50214846 -0.7478721 -0.42746128 -0.331112 -392.87733 0 1548700 -392.87733 -392.87733 -0.025656199 -0.010436339 -0.016921256 -0.049611001 -392.87733 0 1548800 -392.87733 -392.87733 0.0005728422 0.0007413697 0.00046130242 0.00051585447 -392.87733 0 1548900 -392.87733 -392.87733 -1.2543721e-08 5.2382195e-07 -1.9699621e-07 -3.6445691e-07 -392.87733 0 1549000 -392.87733 -392.87733 2.856462e-08 -4.8645669e-08 8.7848395e-08 4.6491133e-08 -392.87733 0 1549008 -392.87733 -392.87733 -7.2571508e-09 -5.5984819e-09 -1.0917023e-08 -5.2559477e-09 -392.87733 0 Loop time of 0.77687 on 1 procs for 705 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.871216203 -392.877332636 -392.877332636 Force two-norm initial, final = 0.871051 1.87252e-11 Force max component initial, final = 0.830822 1.31419e-11 Final line search alpha, max atom move = 1 1.31419e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61652 | 0.61652 | 0.61652 | 0.0 | 79.36 Neigh | 0.033592 | 0.033592 | 0.033592 | 0.0 | 4.32 Comm | 0.051864 | 0.051864 | 0.051864 | 0.0 | 6.68 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.09 Other | | 0.07402 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13218 Ave neighs/atom = 113.948 Neighbor list builds = 99 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549008 -392.79039 -392.79039 245.5947 18.972976 -13.611265 731.42239 -392.79039 0 1549100 -392.79691 -392.79691 -7.5252516 15.494867 -18.463126 -19.607496 -392.79691 0 1549200 -392.79695 -392.79695 -0.22252816 0.082507608 -0.50082368 -0.24926841 -392.79695 0 1549300 -392.79696 -392.79696 -0.66294553 -0.53800971 -1.492365 0.041538099 -392.79696 0 1549400 -392.79696 -392.79696 0.0040811336 0.005269568 0.0058791768 0.001094656 -392.79696 0 1549500 -392.79696 -392.79696 0.00030769076 0.00022332551 0.00033580362 0.00036394315 -392.79696 0 1549600 -392.79696 -392.79696 1.0356664e-07 1.3060127e-07 9.0245125e-08 8.9853529e-08 -392.79696 0 1549634 -392.79696 -392.79696 7.488817e-09 8.1512168e-09 7.0909469e-09 7.2242874e-09 -392.79696 0 Loop time of 0.573713 on 1 procs for 626 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 = -392.790390513 -392.796955849 -392.796955849 Force two-norm initial, final = 0.918437 1.97176e-11 Force max component initial, final = 0.880437 9.81745e-12 Final line search alpha, max atom move = 1 9.81745e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44948 | 0.44948 | 0.44948 | 0.0 | 78.35 Neigh | 0.041298 | 0.041298 | 0.041298 | 0.0 | 7.20 Comm | 0.017834 | 0.017834 | 0.017834 | 0.0 | 3.11 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.11 Other | | 0.06433 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13198 ave 13198 max 13198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13198 Ave neighs/atom = 113.776 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549634 -392.71342 -392.71342 234.14686 -20.150853 -1.0913027 723.68275 -392.71342 0 1549700 -392.7196 -392.7196 -2.3321179 1.9011786 -9.2396885 0.34215618 -392.7196 0 1549800 -392.71969 -392.71969 -1.2465252 -6.6110886 -1.8417368 4.7132499 -392.71969 0 1549900 -392.71969 -392.71969 -0.15858852 -0.36531854 -0.39578229 0.28533528 -392.71969 0 1550000 -392.71969 -392.71969 0.18236992 -0.50729711 0.16966514 0.88474174 -392.71969 0 1550100 -392.71969 -392.71969 -0.011082642 -0.01695714 0.011959189 -0.028249976 -392.71969 0 1550200 -392.71969 -392.71969 -0.00011828341 0.0015325677 -0.0017475318 -0.00013988611 -392.71969 0 1550300 -392.71969 -392.71969 -6.2838743e-06 1.0652055e-05 5.3247908e-05 -8.2751585e-05 -392.71969 0 1550400 -392.71969 -392.71969 -8.5116375e-08 -8.0662374e-08 -8.3431338e-08 -9.1255413e-08 -392.71969 0 1550489 -392.71969 -392.71969 3.6168869e-08 2.0312422e-08 6.6929465e-08 2.1264719e-08 -392.71969 0 Loop time of 0.632417 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.713424781 -392.719690891 -392.719690891 Force two-norm initial, final = 0.907638 8.82964e-11 Force max component initial, final = 0.871468 8.06284e-11 Final line search alpha, max atom move = 1 8.06284e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50588 | 0.50588 | 0.50588 | 0.0 | 79.99 Neigh | 0.03577 | 0.03577 | 0.03577 | 0.0 | 5.66 Comm | 0.022013 | 0.022013 | 0.022013 | 0.0 | 3.48 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.14 Other | | 0.06772 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550489 -392.64249 -392.64249 217.23194 -47.296694 13.152468 685.84005 -392.64249 0 1550500 -392.64704 -392.64704 -28.686863 7.3475415 -11.834917 -81.573212 -392.64704 0 1550600 -392.64801 -392.64801 1.0307015 2.893841 0.56079916 -0.36253569 -392.64801 0 1550700 -392.64804 -392.64804 0.63087888 0.04509182 -0.21768936 2.0652342 -392.64804 0 1550800 -392.64804 -392.64804 -0.22217492 -1.4523148 0.43297025 0.35281981 -392.64804 0 1550900 -392.64804 -392.64804 -0.40143264 -0.66552991 0.020327099 -0.55909512 -392.64804 0 1551000 -392.64804 -392.64804 -0.05090046 -0.11214984 -0.051681168 0.011129629 -392.64804 0 1551100 -392.64804 -392.64804 -0.065513398 -0.094800962 -0.10294122 0.0012019856 -392.64804 0 1551200 -392.64804 -392.64804 -0.00011088369 -0.00031644142 -0.00077486349 0.00075865384 -392.64804 0 1551300 -392.64804 -392.64804 2.1732828e-05 2.3588481e-05 0.00026441158 -0.00022280158 -392.64804 0 1551400 -392.64804 -392.64804 -4.6453192e-09 -7.412596e-09 -6.2267079e-10 -5.9006907e-09 -392.64804 0 1551428 -392.64804 -392.64804 -7.1427965e-10 -5.7353771e-09 -9.123002e-12 3.6016612e-09 -392.64804 0 Loop time of 0.824059 on 1 procs for 939 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.642489859 -392.648037934 -392.648037934 Force two-norm initial, final = 0.861116 8.99687e-12 Force max component initial, final = 0.826226 6.91333e-12 Final line search alpha, max atom move = 1 6.91333e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66302 | 0.66302 | 0.66302 | 0.0 | 80.46 Neigh | 0.043079 | 0.043079 | 0.043079 | 0.0 | 5.23 Comm | 0.025428 | 0.025428 | 0.025428 | 0.0 | 3.09 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.13 Other | | 0.0913 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13163 Ave neighs/atom = 113.474 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551428 -392.57918 -392.57918 200.15538 -54.563778 28.493511 626.53642 -392.57918 0 1551500 -392.58365 -392.58365 -3.6667502 -51.446282 12.886727 27.559304 -392.58365 0 1551600 -392.58377 -392.58377 0.20888223 -0.08978968 -0.29629153 1.0127279 -392.58377 0 1551700 -392.58377 -392.58377 0.28265453 0.12797373 0.42385119 0.29613868 -392.58377 0 1551800 -392.58377 -392.58377 -0.89334153 -1.7875219 0.80353377 -1.6960364 -392.58377 0 1551900 -392.58377 -392.58377 -0.022507717 -0.042800641 -0.043722984 0.019000474 -392.58377 0 1552000 -392.58377 -392.58377 -0.0039484675 0.0019242562 -0.0068033928 -0.006966266 -392.58377 0 1552100 -392.58377 -392.58377 -0.0055758345 -0.0028081464 0.001718031 -0.015637388 -392.58377 0 1552200 -392.58377 -392.58377 0.00029001462 0.00065034554 -0.00027034756 0.00049004586 -392.58377 0 1552300 -392.58377 -392.58377 1.4819173e-05 1.5372568e-05 1.5072264e-05 1.4012686e-05 -392.58377 0 1552392 -392.58377 -392.58377 1.5370144e-08 1.2213888e-08 2.7098531e-08 6.7980147e-09 -392.58377 0 Loop time of 1.09314 on 1 procs for 964 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 = -392.57918272 -392.583767997 -392.583767997 Force two-norm initial, final = 0.787854 4.98403e-11 Force max component initial, final = 0.755077 3.26681e-11 Final line search alpha, max atom move = 1 3.26681e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86627 | 0.86627 | 0.86627 | 0.0 | 79.25 Neigh | 0.027071 | 0.027071 | 0.027071 | 0.0 | 2.48 Comm | 0.039673 | 0.039673 | 0.039673 | 0.0 | 3.63 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.09 Other | | 0.159 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13155 Ave neighs/atom = 113.405 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552392 -392.52404 -392.52404 161.44973 -81.246367 38.950204 526.64536 -392.52404 0 1552400 -392.52638 -392.52638 -134.35283 -177.55876 -87.60894 -137.8908 -392.52638 0 1552500 -392.52731 -392.52731 1.0975975 2.3643055 9.8311888 -8.9027019 -392.52731 0 1552600 -392.52732 -392.52732 0.74947647 0.76078372 0.11677793 1.3708678 -392.52732 0 1552700 -392.52733 -392.52733 0.1431717 0.45742789 0.027091795 -0.055004591 -392.52733 0 1552800 -392.52733 -392.52733 -0.11421728 0.096216687 -0.26763194 -0.1712366 -392.52733 0 1552900 -392.52733 -392.52733 -0.15993683 0.0088973635 -0.24345407 -0.2452538 -392.52733 0 1553000 -392.52733 -392.52733 -0.047261298 -0.10931957 0.037661842 -0.070126171 -392.52733 0 1553100 -392.52733 -392.52733 -1.0065507 -2.1180745 -0.44096919 -0.4606084 -392.52733 0 1553200 -392.52733 -392.52733 0.019323521 0.25474789 -0.12763819 -0.06913914 -392.52733 0 1553300 -392.52733 -392.52733 0.074716349 0.10846329 0.054311916 0.061373843 -392.52733 0 1553400 -392.52733 -392.52733 0.012690795 0.019134322 0.0042408373 0.014697226 -392.52733 0 1553500 -392.52733 -392.52733 0.00013704259 -0.00039885898 -0.00026265681 0.0010726436 -392.52733 0 1553583 -392.52733 -392.52733 4.8276779e-06 5.0511001e-06 -3.4730151e-06 1.2904949e-05 -392.52733 0 Loop time of 1.11289 on 1 procs for 1191 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 = -392.524044013 -392.527325682 -392.527325682 Force two-norm initial, final = 0.669036 1.74415e-08 Force max component initial, final = 0.634925 1.55569e-08 Final line search alpha, max atom move = 1 1.55569e-08 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90029 | 0.90029 | 0.90029 | 0.0 | 80.90 Neigh | 0.049788 | 0.049788 | 0.049788 | 0.0 | 4.47 Comm | 0.040328 | 0.040328 | 0.040328 | 0.0 | 3.62 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.12 Other | | 0.1209 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553583 -392.47617 -392.47617 133.49815 -73.049494 41.73134 431.81261 -392.47617 0 1553600 -392.47821 -392.47821 -33.184947 76.197779 -139.85309 -35.89953 -392.47821 0 1553700 -392.47845 -392.47845 -6.6561738 -1.9677419 -7.0556233 -10.945156 -392.47845 0 1553800 -392.47845 -392.47845 0.24683589 0.055689994 0.37204507 0.3127726 -392.47845 0 1553900 -392.47845 -392.47845 0.04873441 0.017901901 0.18241419 -0.054112866 -392.47845 0 1554000 -392.47845 -392.47845 0.089435749 0.094225853 0.06161535 0.11246604 -392.47845 0 1554100 -392.47845 -392.47845 0.13875289 0.087559609 0.066052703 0.26264636 -392.47845 0 1554200 -392.47845 -392.47845 -0.016293727 -0.036420503 -0.047826899 0.03536622 -392.47845 0 1554300 -392.47845 -392.47845 -0.0028202182 -0.0018691006 0.0041956016 -0.010787155 -392.47845 0 1554400 -392.47845 -392.47845 1.7140221e-05 1.1433315e-05 1.5744604e-05 2.4242744e-05 -392.47845 0 1554500 -392.47845 -392.47845 -7.1533031e-10 -4.8376011e-09 6.9433121e-09 -4.251702e-09 -392.47845 0 1554515 -392.47845 -392.47845 -1.0139877e-08 -1.1815691e-08 -1.2725197e-08 -5.8787428e-09 -392.47845 0 Loop time of 0.918603 on 1 procs for 932 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 = -392.476167666 -392.47845313 -392.47845313 Force two-norm initial, final = 0.551715 2.68489e-11 Force max component initial, final = 0.52075 1.53488e-11 Final line search alpha, max atom move = 1 1.53488e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70321 | 0.70321 | 0.70321 | 0.0 | 76.55 Neigh | 0.062883 | 0.062883 | 0.062883 | 0.0 | 6.85 Comm | 0.035145 | 0.035145 | 0.035145 | 0.0 | 3.83 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.09 Other | | 0.1163 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13125 ave 13125 max 13125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13125 Ave neighs/atom = 113.147 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554515 -392.43683 -392.43683 122.76703 -25.631237 37.673968 356.25837 -392.43683 0 1554600 -392.43842 -392.43842 2.7078311 2.7241821 2.8532192 2.5460921 -392.43842 0 1554700 -392.43842 -392.43842 0.55109032 -0.73018328 -0.24950156 2.6329558 -392.43842 0 1554800 -392.43842 -392.43842 0.82839783 1.0226254 0.7248826 0.73768547 -392.43842 0 1554900 -392.43842 -392.43842 0.041604373 0.15268674 -0.022655757 -0.0052178593 -392.43842 0 1555000 -392.43842 -392.43842 0.079643062 0.27984594 0.10229418 -0.14321094 -392.43842 0 1555100 -392.43842 -392.43842 -0.0073319941 -0.012870471 0.00034523055 -0.0094707417 -392.43842 0 1555200 -392.43842 -392.43842 -0.00098125273 0.00090285152 -0.0010807463 -0.0027658635 -392.43842 0 1555300 -392.43842 -392.43842 -1.299543e-07 1.3887215e-06 -1.8218576e-06 4.3273163e-08 -392.43842 0 1555400 -392.43842 -392.43842 9.0062911e-08 3.9641495e-07 -1.2737855e-07 1.1523263e-09 -392.43842 0 1555439 -392.43842 -392.43842 2.6285749e-09 1.9501068e-09 2.5863552e-08 -1.9927934e-08 -392.43842 0 Loop time of 1.22977 on 1 procs for 924 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 = -392.43682665 -392.438423237 -392.438423237 Force two-norm initial, final = 0.451111 3.97893e-11 Force max component initial, final = 0.429744 3.12043e-11 Final line search alpha, max atom move = 1 3.12043e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0121 | 1.0121 | 1.0121 | 0.0 | 82.30 Neigh | 0.020735 | 0.020735 | 0.020735 | 0.0 | 1.69 Comm | 0.050676 | 0.050676 | 0.050676 | 0.0 | 4.12 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.08 Other | | 0.1451 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555439 -392.40742 -392.40742 105.65054 10.17194 29.28316 277.49652 -392.40742 0 1555500 -392.4084 -392.4084 -3.1927397 -3.7304734 -0.54053554 -5.3072102 -392.4084 0 1555600 -392.40841 -392.40841 -0.65914759 -0.75718662 -0.3537441 -0.86651203 -392.40841 0 1555700 -392.40841 -392.40841 -1.0282034 -0.33348506 -1.0941184 -1.6570069 -392.40841 0 1555800 -392.40841 -392.40841 -0.84924806 0.52974981 -1.2779017 -1.7995923 -392.40841 0 1555900 -392.40841 -392.40841 -0.052858175 -0.026353688 -0.085301418 -0.046919419 -392.40841 0 1556000 -392.40841 -392.40841 -0.00010948784 1.6421941e-05 -0.00020080055 -0.00014408491 -392.40841 0 1556100 -392.40841 -392.40841 -2.7489944e-05 -0.00012355915 5.2496666e-05 -1.1407345e-05 -392.40841 0 1556200 -392.40841 -392.40841 3.0206834e-07 4.8198347e-07 1.2339332e-07 3.0082821e-07 -392.40841 0 1556251 -392.40841 -392.40841 -2.4925422e-09 -3.653646e-09 -2.0982568e-09 -1.7257239e-09 -392.40841 0 Loop time of 0.631848 on 1 procs for 812 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 = -392.407422397 -392.408412743 -392.408412743 Force two-norm initial, final = 0.350782 6.56076e-12 Force max component initial, final = 0.334816 4.40928e-12 Final line search alpha, max atom move = 1 4.40928e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49244 | 0.49244 | 0.49244 | 0.0 | 77.94 Neigh | 0.058245 | 0.058245 | 0.058245 | 0.0 | 9.22 Comm | 0.019061 | 0.019061 | 0.019061 | 0.0 | 3.02 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.12 Other | | 0.06116 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13102 ave 13102 max 13102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13102 Ave neighs/atom = 112.948 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556251 -392.38819 -392.38819 78.509145 20.675835 22.417805 192.43379 -392.38819 0 1556300 -392.38867 -392.38867 -1.2593545 -1.3168175 -2.7613508 0.30010491 -392.38867 0 1556400 -392.38868 -392.38868 0.0514135 -1.0343487 0.73619448 0.45239467 -392.38868 0 1556500 -392.38868 -392.38868 -0.0077151257 0.14443927 -0.0096035485 -0.1579811 -392.38868 0 1556600 -392.38868 -392.38868 -0.0040174172 -0.0083812915 0.010951347 -0.014622307 -392.38868 0 1556632 -392.38868 -392.38868 -0.00028771468 -0.00029201628 -0.00033026593 -0.00024086183 -392.38868 0 Loop time of 0.316408 on 1 procs for 381 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 = -392.388193554 -392.388679568 -392.388679568 Force two-norm initial, final = 0.244596 2.42717e-06 Force max component initial, final = 0.23223 5.72227e-07 Final line search alpha, max atom move = 1 5.72227e-07 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26068 | 0.26068 | 0.26068 | 0.0 | 82.39 Neigh | 0.012747 | 0.012747 | 0.012747 | 0.0 | 4.03 Comm | 0.01026 | 0.01026 | 0.01026 | 0.0 | 3.24 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.13 Other | | 0.03224 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556632 -392.37853 -392.37853 41.217741 8.6499105 13.707993 101.29532 -392.37853 0 1556700 -392.37867 -392.37867 1.4804634 -0.18202895 1.4834497 3.1399695 -392.37867 0 1556800 -392.37867 -392.37867 0.051977389 -0.11837437 -0.10766609 0.38197263 -392.37867 0 1556900 -392.37867 -392.37867 -0.033755743 -0.21153952 0.038747787 0.071524502 -392.37867 0 1557000 -392.37867 -392.37867 -0.052601088 -0.050118402 -0.039126462 -0.0685584 -392.37867 0 1557100 -392.37867 -392.37867 0.00022465428 0.00029803721 0.00013473897 0.00024118668 -392.37867 0 1557200 -392.37867 -392.37867 5.9177009e-06 8.5951084e-06 3.8173203e-06 5.3406741e-06 -392.37867 0 1557300 -392.37867 -392.37867 -3.2237994e-09 -7.7496913e-09 -2.945172e-09 1.0234651e-09 -392.37867 0 1557305 -392.37867 -392.37867 7.338501e-09 7.9073111e-09 3.5008031e-09 1.0607389e-08 -392.37867 0 Loop time of 0.680355 on 1 procs for 673 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 = -392.378533974 -392.378674354 -392.378674354 Force two-norm initial, final = 0.128877 1.699e-11 Force max component initial, final = 0.122262 1.28031e-11 Final line search alpha, max atom move = 1 1.28031e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54225 | 0.54225 | 0.54225 | 0.0 | 79.70 Neigh | 0.038422 | 0.038422 | 0.038422 | 0.0 | 5.65 Comm | 0.016344 | 0.016344 | 0.016344 | 0.0 | 2.40 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.10 Other | | 0.08253 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557305 -392.37765 -392.37765 4.1582597 2.307885 -0.86546327 11.032358 -392.37765 0 1557400 -392.37766 -392.37766 0.26091739 0.046425354 0.34793849 0.38838832 -392.37766 0 1557500 -392.37766 -392.37766 0.12914962 0.24881613 0.059697308 0.078935424 -392.37766 0 1557600 -392.37766 -392.37766 0.00090040687 0.00074171443 0.0011018201 0.00085768605 -392.37766 0 1557700 -392.37766 -392.37766 2.2969899e-06 2.2799836e-05 1.6705933e-05 -3.26148e-05 -392.37766 0 1557727 -392.37766 -392.37766 -6.7415402e-07 -7.5258254e-07 -4.9724158e-07 -7.7263795e-07 -392.37766 0 Loop time of 0.29705 on 1 procs for 422 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.377649772 -392.377657672 -392.377657672 Force two-norm initial, final = 0.0161815 4.28657e-09 Force max component initial, final = 0.013317 9.32643e-10 Final line search alpha, max atom move = 1 9.32643e-10 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25002 | 0.25002 | 0.25002 | 0.0 | 84.17 Neigh | 0.0034306 | 0.0034306 | 0.0034306 | 0.0 | 1.15 Comm | 0.0096653 | 0.0096653 | 0.0096653 | 0.0 | 3.25 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.15 Other | | 0.0334 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13095 ave 13095 max 13095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13095 Ave neighs/atom = 112.888 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557727 -392.38549 -392.38549 -31.323758 0.88196455 -16.481058 -78.372181 -392.38549 0 1557800 -392.38557 -392.38557 1.0399637 -1.0429415 0.16169734 4.0011353 -392.38557 0 1557900 -392.38558 -392.38558 0.3675125 0.9186931 0.52982441 -0.34598002 -392.38558 0 1558000 -392.38558 -392.38558 -0.093167046 -0.42817912 0.29240381 -0.14372583 -392.38558 0 1558100 -392.38558 -392.38558 -0.19817707 0.33454972 -0.13597289 -0.79310803 -392.38558 0 1558141 -392.38558 -392.38558 -0.0018040029 -0.0072102782 0.0014279939 0.00037027556 -392.38558 0 Loop time of 0.330992 on 1 procs for 414 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.38548563 -392.385575477 -392.385575477 Force two-norm initial, final = 0.100663 2.9231e-05 Force max component initial, final = 0.094603 8.70287e-06 Final line search alpha, max atom move = 1 8.70287e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26082 | 0.26082 | 0.26082 | 0.0 | 78.80 Neigh | 0.0085146 | 0.0085146 | 0.0085146 | 0.0 | 2.57 Comm | 0.010374 | 0.010374 | 0.010374 | 0.0 | 3.13 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.11 Other | | 0.05083 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13095 ave 13095 max 13095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13095 Ave neighs/atom = 112.888 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558141 -392.40276 -392.40276 -70.240065 -13.973329 -25.647082 -171.09978 -392.40276 0 1558200 -392.40314 -392.40314 -0.39228011 -4.2074798 4.3741451 -1.3435056 -392.40314 0 1558300 -392.40315 -392.40315 -0.87390578 -0.67524593 -0.73071763 -1.2157538 -392.40315 0 1558400 -392.40316 -392.40316 -0.55147143 -0.6203222 -0.92610636 -0.10798572 -392.40316 0 1558500 -392.40316 -392.40316 -0.0052981016 0.023416552 0.031278538 -0.070589394 -392.40316 0 1558600 -392.40316 -392.40316 0.0047027111 0.03258303 0.033874572 -0.052349468 -392.40316 0 1558700 -392.40316 -392.40316 -0.0093296348 -0.0065788859 -0.0083357201 -0.013074298 -392.40316 0 1558800 -392.40316 -392.40316 6.5894251e-05 -0.0021444549 -0.0018575928 0.0041997305 -392.40316 0 1558900 -392.40316 -392.40316 -1.5543035e-05 -1.0702204e-05 -1.9711446e-05 -1.6215455e-05 -392.40316 0 1558933 -392.40316 -392.40316 -6.323036e-08 -1.7562986e-07 -7.710923e-08 6.304801e-08 -392.40316 0 Loop time of 0.666828 on 1 procs for 792 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.402760935 -392.403155483 -392.403155483 Force two-norm initial, final = 0.217467 2.74797e-10 Force max component initial, final = 0.206521 2.11959e-10 Final line search alpha, max atom move = 1 2.11959e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56698 | 0.56698 | 0.56698 | 0.0 | 85.03 Neigh | 0.013414 | 0.013414 | 0.013414 | 0.0 | 2.01 Comm | 0.01986 | 0.01986 | 0.01986 | 0.0 | 2.98 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.12 Other | | 0.06559 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13099 ave 13099 max 13099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13099 Ave neighs/atom = 112.922 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558933 -392.43031 -392.43031 -100.92261 -11.87166 -31.985899 -258.91028 -392.43031 0 1559000 -392.43117 -392.43117 1.3952688 -1.770781 2.6629485 3.2936389 -392.43117 0 1559100 -392.43119 -392.43119 1.4008275 1.8606243 -0.78120136 3.1230594 -392.43119 0 1559200 -392.43119 -392.43119 -0.41754704 -1.0426914 -0.74806522 0.53811546 -392.43119 0 1559300 -392.43119 -392.43119 0.38055752 1.3197604 -0.17590138 -0.0021864221 -392.43119 0 1559400 -392.43119 -392.43119 -0.022181952 -0.017517288 -0.031390447 -0.017638121 -392.43119 0 1559419 -392.43119 -392.43119 0.00765388 0.0076825965 0.0099904076 0.0052886358 -392.43119 0 Loop time of 0.457795 on 1 procs for 486 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 = -392.430306667 -392.431188594 -392.431188594 Force two-norm initial, final = 0.326985 2.10577e-05 Force max component initial, final = 0.312466 1.20548e-05 Final line search alpha, max atom move = 1 1.20548e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35375 | 0.35375 | 0.35375 | 0.0 | 77.27 Neigh | 0.0512 | 0.0512 | 0.0512 | 0.0 | 11.18 Comm | 0.013775 | 0.013775 | 0.013775 | 0.0 | 3.01 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.11 Other | | 0.03849 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13116 ave 13116 max 13116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13116 Ave neighs/atom = 113.069 Neighbor list builds = 85 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559419 -392.46827 -392.46827 -121.09382 14.796364 -39.313763 -338.76406 -392.46827 0 1559500 -392.46973 -392.46973 2.9818325 14.679323 25.332584 -31.066409 -392.46973 0 1559600 -392.46975 -392.46975 -2.4696859 -0.015500003 -4.1523599 -3.2411977 -392.46975 0 1559700 -392.46975 -392.46975 -1.080325 -1.63997 -1.0862305 -0.51477457 -392.46975 0 1559800 -392.46975 -392.46975 -0.01756644 -0.073634037 0.071350915 -0.050416199 -392.46975 0 1559900 -392.46975 -392.46975 -0.13596698 -0.064211592 0.12463997 -0.4683293 -392.46975 0 1560000 -392.46975 -392.46975 -0.018686708 -0.007751291 -0.024989122 -0.023319712 -392.46975 0 1560100 -392.46975 -392.46975 -0.011284962 -0.020177575 0.00036669308 -0.014044004 -392.46975 0 1560200 -392.46975 -392.46975 -2.1486119e-08 8.8166304e-07 -1.0703691e-06 1.2424773e-07 -392.46975 0 Loop time of 0.617298 on 1 procs for 781 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 = -392.468272869 -392.469753537 -392.469753537 Force two-norm initial, final = 0.427158 6.07227e-09 Force max component initial, final = 0.408755 1.29127e-09 Final line search alpha, max atom move = 0.5 6.45633e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50405 | 0.50405 | 0.50405 | 0.0 | 81.65 Neigh | 0.02457 | 0.02457 | 0.02457 | 0.0 | 3.98 Comm | 0.018465 | 0.018465 | 0.018465 | 0.0 | 2.99 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.12 Other | | 0.06935 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13128 ave 13128 max 13128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13128 Ave neighs/atom = 113.172 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560200 -392.51583 -392.51583 -131.47266 59.65543 -45.175737 -408.89767 -392.51583 0 1560300 -392.51793 -392.51793 2.9174898 1.0563391 5.018078 2.6780524 -392.51793 0 1560400 -392.51795 -392.51795 0.058519068 -1.2839054 2.3911347 -0.93167213 -392.51795 0 1560500 -392.51795 -392.51795 0.11473139 0.16260855 -0.048996805 0.23058242 -392.51795 0 1560555 -392.51795 -392.51795 0.041467328 0.031778788 0.046215493 0.046407705 -392.51795 0 Loop time of 0.285901 on 1 procs for 355 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 = -392.51582863 -392.517950945 -392.517950945 Force two-norm initial, final = 0.519556 0.000157108 Force max component initial, final = 0.493261 5.59852e-05 Final line search alpha, max atom move = 1 5.59852e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21061 | 0.21061 | 0.21061 | 0.0 | 73.67 Neigh | 0.035156 | 0.035156 | 0.035156 | 0.0 | 12.30 Comm | 0.011166 | 0.011166 | 0.011166 | 0.0 | 3.91 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.12 Other | | 0.02857 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13144 ave 13144 max 13144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13144 Ave neighs/atom = 113.31 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560555 -392.57144 -392.57144 -144.87876 87.195616 -45.143965 -476.68793 -392.57144 0 1560600 -392.57419 -392.57419 -8.6610059 -8.0365567 -5.8123515 -12.134109 -392.57419 0 1560700 -392.5743 -392.5743 0.47251843 -0.45767388 1.1570483 0.71818084 -392.5743 0 1560800 -392.5743 -392.5743 0.03102348 0.60256637 -0.73179642 0.22230049 -392.5743 0 1560900 -392.5743 -392.5743 0.051400751 0.26543376 0.089908603 -0.20114011 -392.5743 0 1561000 -392.5743 -392.5743 -0.023283437 -0.0028805878 -0.039637197 -0.027332525 -392.5743 0 1561100 -392.5743 -392.5743 -0.00026682839 -0.00014237679 -0.00040161717 -0.0002564912 -392.5743 0 1561200 -392.5743 -392.5743 -8.7030084e-06 -1.3141212e-05 1.579154e-07 -1.3125728e-05 -392.5743 0 1561300 -392.5743 -392.5743 6.8842738e-07 -4.2696108e-07 -6.0337043e-07 3.0956137e-06 -392.5743 0 1561359 -392.5743 -392.5743 -1.0530913e-08 -1.2869351e-08 -8.293207e-09 -1.043018e-08 -392.5743 0 Loop time of 0.670946 on 1 procs for 804 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.571442317 -392.574302244 -392.574302244 Force two-norm initial, final = 0.607814 2.7298e-11 Force max component initial, final = 0.574889 1.55135e-11 Final line search alpha, max atom move = 1 1.55135e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53733 | 0.53733 | 0.53733 | 0.0 | 80.09 Neigh | 0.032635 | 0.032635 | 0.032635 | 0.0 | 4.86 Comm | 0.020457 | 0.020457 | 0.020457 | 0.0 | 3.05 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.12 Other | | 0.07959 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13148 ave 13148 max 13148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13148 Ave neighs/atom = 113.345 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561359 -392.63456 -392.63456 -181.35386 56.133396 -38.474917 -561.72007 -392.63456 0 1561400 -392.63831 -392.63831 -21.473314 -26.086556 -8.562081 -29.771304 -392.63831 0 1561500 -392.63847 -392.63847 -0.53104642 1.9958532 -2.3291746 -1.2598178 -392.63847 0 1561600 -392.63848 -392.63848 0.12738892 0.11238507 0.12029784 0.14948387 -392.63848 0 1561700 -392.63848 -392.63848 0.00062309355 0.001166531 0.00030416176 0.00039858788 -392.63848 0 1561764 -392.63848 -392.63848 -1.209962e-05 -0.0006006007 0.0007550411 -0.00019073926 -392.63848 0 Loop time of 0.362684 on 1 procs for 405 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 = -392.634562232 -392.638477723 -392.638477723 Force two-norm initial, final = 0.706493 1.18738e-06 Force max component initial, final = 0.67725 9.10092e-07 Final line search alpha, max atom move = 1 9.10092e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28366 | 0.28366 | 0.28366 | 0.0 | 78.21 Neigh | 0.030341 | 0.030341 | 0.030341 | 0.0 | 8.37 Comm | 0.012492 | 0.012492 | 0.012492 | 0.0 | 3.44 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.12 Other | | 0.03568 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 113.379 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561764 -392.70553 -392.70553 -209.0806 40.008298 -25.395651 -641.85444 -392.70553 0 1561800 -392.71029 -392.71029 -61.068625 -52.704995 -90.822458 -39.678423 -392.71029 0 1561900 -392.71052 -392.71052 7.0288734 8.3169085 4.0702182 8.6994937 -392.71052 0 1562000 -392.71052 -392.71052 -0.11837387 0.69692614 -1.0420065 -0.010041294 -392.71052 0 1562100 -392.71052 -392.71052 0.035550096 -0.21049602 -0.064229623 0.38137593 -392.71052 0 1562200 -392.71052 -392.71052 -0.019251965 -0.062176417 0.061605681 -0.057185158 -392.71052 0 1562300 -392.71052 -392.71052 -0.50013851 -0.5050161 -0.4754081 -0.51999132 -392.71052 0 1562400 -392.71052 -392.71052 -0.0076935248 -0.0046867972 0.02216547 -0.040559247 -392.71052 0 1562485 -392.71052 -392.71052 -0.023699795 -0.021191151 -0.019571192 -0.030337043 -392.71052 0 Loop time of 0.590798 on 1 procs for 721 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.705533205 -392.710522796 -392.710522796 Force two-norm initial, final = 0.802295 6.56165e-05 Force max component initial, final = 0.773609 3.6569e-05 Final line search alpha, max atom move = 1 3.6569e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46689 | 0.46689 | 0.46689 | 0.0 | 79.03 Neigh | 0.040664 | 0.040664 | 0.040664 | 0.0 | 6.88 Comm | 0.019934 | 0.019934 | 0.019934 | 0.0 | 3.37 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.12 Other | | 0.06243 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562485 -392.78357 -392.78357 -233.71848 15.614535 -12.023217 -704.74677 -392.78357 0 1562500 -392.7887 -392.7887 -142.32842 -4.0471479 -274.42453 -148.51357 -392.7887 0 1562600 -392.78952 -392.78952 1.9017668 3.0413056 1.5105767 1.1534181 -392.78952 0 1562700 -392.78954 -392.78954 -2.7587931 -5.8193039 -1.8390856 -0.61798995 -392.78954 0 1562800 -392.78954 -392.78954 -0.30284534 -1.0741045 0.64555653 -0.479988 -392.78954 0 1562900 -392.78954 -392.78954 0.018907554 0.051089002 0.0075644716 -0.0019308109 -392.78954 0 1563000 -392.78954 -392.78954 0.0035935012 0.0064293137 0.0075905344 -0.0032393444 -392.78954 0 1563100 -392.78954 -392.78954 0.0033944007 -0.0055820673 0.01506245 0.00070281888 -392.78954 0 1563200 -392.78954 -392.78954 5.7623201e-06 0.00010187424 3.6323173e-06 -8.82196e-05 -392.78954 0 1563256 -392.78954 -392.78954 3.6555423e-05 -7.3309078e-05 0.00025722356 -7.4248208e-05 -392.78954 0 Loop time of 0.773939 on 1 procs for 771 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 = -392.783571606 -392.789543013 -392.789543013 Force two-norm initial, final = 0.877872 3.36001e-07 Force max component initial, final = 0.849095 3.09785e-07 Final line search alpha, max atom move = 1 3.09785e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56834 | 0.56834 | 0.56834 | 0.0 | 73.43 Neigh | 0.043067 | 0.043067 | 0.043067 | 0.0 | 5.56 Comm | 0.034514 | 0.034514 | 0.034514 | 0.0 | 4.46 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.09 Other | | 0.1272 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13192 ave 13192 max 13192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13192 Ave neighs/atom = 113.724 Neighbor list builds = 83 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563256 -392.86722 -392.86722 -249.15426 -18.455817 0.79918573 -729.80615 -392.86722 0 1563300 -392.87328 -392.87328 -2.0001805 1.5353273 31.355358 -38.891226 -392.87328 0 1563400 -392.87369 -392.87369 -0.80563487 7.1062001 -0.16949316 -9.3536116 -392.87369 0 1563500 -392.87376 -392.87376 -3.6197171 -1.1980854 -2.4614422 -7.1996237 -392.87376 0 1563600 -392.87376 -392.87376 0.042390332 -0.92650411 0.46199202 0.59168308 -392.87376 0 1563699 -392.87376 -392.87376 -0.00013122887 0.0023643949 -0.010921331 0.0081632492 -392.87376 0 Loop time of 0.305561 on 1 procs for 443 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.867220846 -392.873757332 -392.873757332 Force two-norm initial, final = 0.909148 2.0124e-05 Force max component initial, final = 0.878929 1.31471e-05 Final line search alpha, max atom move = 1 1.31471e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22255 | 0.22255 | 0.22255 | 0.0 | 72.83 Neigh | 0.042407 | 0.042407 | 0.042407 | 0.0 | 13.88 Comm | 0.011806 | 0.011806 | 0.011806 | 0.0 | 3.86 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.12 Other | | 0.02837 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 135 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563699 -392.95323 -392.95323 -245.57904 -50.25432 16.570019 -703.05283 -392.95323 0 1563700 -392.95348 -392.95348 177.81206 245.31368 274.17355 13.94894 -392.95348 0 1563800 -392.95942 -392.95942 -3.9097993 -4.6663712 -4.078755 -2.9842718 -392.95942 0 1563900 -392.95943 -392.95943 -2.6901204 -2.2932215 -1.8459795 -3.9311601 -392.95943 0 1564000 -392.95944 -392.95944 -0.92774812 0.92967054 -0.41707388 -3.295841 -392.95944 0 1564100 -392.95944 -392.95944 -0.1751494 -0.12114445 -0.26058239 -0.14372135 -392.95944 0 1564200 -392.95944 -392.95944 -0.019749167 -0.029454142 -0.021776627 -0.0080167321 -392.95944 0 1564300 -392.95944 -392.95944 -0.024796935 -0.047506293 0.017295982 -0.044180495 -392.95944 0 1564400 -392.95944 -392.95944 -0.0016469093 0.012266774 -0.015231043 -0.0019764594 -392.95944 0 1564440 -392.95944 -392.95944 -0.00051512724 -0.0018186799 -0.00025309434 0.00052639254 -392.95944 0 Loop time of 0.509132 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.953225908 -392.959443284 -392.959443284 Force two-norm initial, final = 0.879131 2.3905e-06 Force max component initial, final = 0.846351 2.18818e-06 Final line search alpha, max atom move = 1 2.18818e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40965 | 0.40965 | 0.40965 | 0.0 | 80.46 Neigh | 0.026252 | 0.026252 | 0.026252 | 0.0 | 5.16 Comm | 0.018147 | 0.018147 | 0.018147 | 0.0 | 3.56 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.13 Other | | 0.05425 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564440 -393.03536 -393.03536 -209.58953 -67.025458 49.398966 -611.14211 -393.03536 0 1564500 -393.04016 -393.04016 -18.487735 -34.65374 -27.407272 6.597808 -393.04016 0 1564600 -393.04027 -393.04027 0.53652494 1.8266552 -0.61755555 0.40047521 -393.04027 0 1564700 -393.04027 -393.04027 -1.0242073 -1.1877204 0.099639315 -1.9845408 -393.04027 0 1564800 -393.04027 -393.04027 -0.21837752 -0.65729247 0.89330193 -0.89114201 -393.04027 0 1564900 -393.04027 -393.04027 0.034606703 0.064982762 -0.078031486 0.11686883 -393.04027 0 1565000 -393.04027 -393.04027 -0.0066991443 -0.048805552 -0.015023926 0.043732045 -393.04027 0 1565100 -393.04027 -393.04027 0.00085130541 -0.014510728 -0.048856766 0.065921411 -393.04027 0 1565200 -393.04027 -393.04027 -0.00012685603 0.00032973883 0.0017295823 -0.0024398892 -393.04027 0 1565300 -393.04027 -393.04027 -4.6977384e-05 5.774397e-05 4.2296239e-06 -0.00020290574 -393.04027 0 1565400 -393.04027 -393.04027 -3.5708241e-07 4.7496596e-07 -1.2318836e-06 -3.1432959e-07 -393.04027 0 1565500 -393.04027 -393.04027 -2.6463483e-09 1.6301092e-08 -7.6413717e-09 -1.6598765e-08 -393.04027 0 1565546 -393.04027 -393.04027 -1.4114344e-09 -1.6670117e-09 -1.1111359e-09 -1.4561556e-09 -393.04027 0 Loop time of 0.783124 on 1 procs for 1106 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.035359591 -393.04026988 -393.04026988 Force two-norm initial, final = 0.770955 3.76268e-12 Force max component initial, final = 0.735419 2.00515e-12 Final line search alpha, max atom move = 1 2.00515e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63907 | 0.63907 | 0.63907 | 0.0 | 81.61 Neigh | 0.024077 | 0.024077 | 0.024077 | 0.0 | 3.07 Comm | 0.023797 | 0.023797 | 0.023797 | 0.0 | 3.04 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.13 Other | | 0.09495 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13180 Ave neighs/atom = 113.621 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565546 -393.10526 -393.10526 -146.19509 -76.220469 104.54409 -466.90889 -393.10526 0 1565600 -393.10821 -393.10821 16.506904 35.555599 20.90609 -6.9409783 -393.10821 0 1565700 -393.1083 -393.1083 0.91425199 2.5410395 -0.5383833 0.74009979 -393.1083 0 1565800 -393.10831 -393.10831 0.82531455 0.34858673 0.2859304 1.8414265 -393.10831 0 1565900 -393.10831 -393.10831 -0.40186384 -0.45118668 -0.38709581 -0.36730903 -393.10831 0 1566000 -393.10831 -393.10831 0.00078827547 -0.0066250908 0.013121391 -0.0041314736 -393.10831 0 1566100 -393.10831 -393.10831 4.624881e-07 1.4764612e-06 1.9735335e-06 -2.0625304e-06 -393.10831 0 1566142 -393.10831 -393.10831 2.1167115e-07 -1.6278009e-06 1.6665254e-06 5.9628899e-07 -393.10831 0 Loop time of 0.388919 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.105262233 -393.108305233 -393.108305233 Force two-norm initial, final = 0.606764 4.78869e-09 Force max component initial, final = 0.561682 2.00405e-09 Final line search alpha, max atom move = 1 2.00405e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31228 | 0.31228 | 0.31228 | 0.0 | 80.30 Neigh | 0.021411 | 0.021411 | 0.021411 | 0.0 | 5.51 Comm | 0.013747 | 0.013747 | 0.013747 | 0.0 | 3.53 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.14 Other | | 0.04085 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13189 ave 13189 max 13189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13189 Ave neighs/atom = 113.698 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566142 -393.15553 -393.15553 -83.086705 -97.673434 158.14426 -309.73094 -393.15553 0 1566200 -393.15693 -393.15693 9.7141411 14.990186 -14.15494 28.307178 -393.15693 0 1566300 -393.15697 -393.15697 -0.29927386 2.0117812 0.4005937 -3.3101965 -393.15697 0 1566400 -393.15697 -393.15697 -0.49012067 -0.26297323 -0.76391062 -0.44347814 -393.15697 0 1566500 -393.15697 -393.15697 -0.013042089 -0.024812845 -0.035548113 0.021234691 -393.15697 0 1566600 -393.15697 -393.15697 -2.7540254e-05 -0.00015145889 -0.00023492309 0.00030376122 -393.15697 0 1566700 -393.15697 -393.15697 -6.9833122e-07 -1.0504401e-06 -1.0907645e-06 4.6210881e-08 -393.15697 0 1566794 -393.15697 -393.15697 4.2013095e-09 5.7079779e-09 1.1194279e-08 -4.2983281e-09 -393.15697 0 Loop time of 0.503864 on 1 procs for 652 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 = -393.155527939 -393.156973596 -393.156973596 Force two-norm initial, final = 0.45001 1.78634e-11 Force max component initial, final = 0.372527 1.34591e-11 Final line search alpha, max atom move = 1 1.34591e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40789 | 0.40789 | 0.40789 | 0.0 | 80.95 Neigh | 0.025534 | 0.025534 | 0.025534 | 0.0 | 5.07 Comm | 0.025511 | 0.025511 | 0.025511 | 0.0 | 5.06 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.12 Other | | 0.04423 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566794 -393.1832 -393.1832 -40.286925 -142.22965 191.61539 -170.24651 -393.1832 0 1566800 -393.18357 -393.18357 -55.984438 -95.517635 -34.987895 -37.447785 -393.18357 0 1566900 -393.18369 -393.18369 0.025281449 -0.24190821 1.0501923 -0.73243971 -393.18369 0 1567000 -393.18369 -393.18369 1.0835325 0.36001406 2.1507661 0.73981741 -393.18369 0 1567100 -393.18369 -393.18369 0.018852799 -0.0068877111 0.045323769 0.018122337 -393.18369 0 1567200 -393.18369 -393.18369 -0.0030254195 0.0004426284 -0.0042778347 -0.0052410521 -393.18369 0 1567300 -393.18369 -393.18369 1.1687228e-05 -3.6468502e-05 5.6719119e-05 1.4811067e-05 -393.18369 0 1567340 -393.18369 -393.18369 2.2418557e-06 6.3270712e-06 -1.1626895e-06 1.5611855e-06 -393.18369 0 Loop time of 0.36017 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.183203092 -393.183689095 -393.183689095 Force two-norm initial, final = 0.358435 8.14619e-09 Force max component initial, final = 0.23044 7.61006e-09 Final line search alpha, max atom move = 1 7.61006e-09 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29459 | 0.29459 | 0.29459 | 0.0 | 81.79 Neigh | 0.014008 | 0.014008 | 0.014008 | 0.0 | 3.89 Comm | 0.01249 | 0.01249 | 0.01249 | 0.0 | 3.47 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.14 Other | | 0.03849 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13207 ave 13207 max 13207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13207 Ave neighs/atom = 113.853 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567340 -393.1895 -393.1895 0.9002903 -176.95559 211.77174 -32.115279 -393.1895 0 1567400 -393.1896 -393.1896 0.64959886 1.7805257 -5.9984642 6.1667351 -393.1896 0 1567500 -393.1896 -393.1896 -0.88177265 -0.28717523 1.0277245 -3.3858673 -393.1896 0 1567600 -393.1896 -393.1896 -0.17132863 -0.26065486 0.074789768 -0.32812079 -393.1896 0 1567700 -393.1896 -393.1896 -0.0051438659 -0.0022621676 0.00062759914 -0.013797029 -393.1896 0 1567800 -393.1896 -393.1896 2.2009133e-05 0.00012532673 -0.00012436568 6.5066351e-05 -393.1896 0 1567900 -393.1896 -393.1896 3.5664107e-08 -1.7404739e-07 -5.3525419e-07 8.162939e-07 -393.1896 0 1568000 -393.1896 -393.1896 -2.4548939e-08 -1.3805156e-08 4.75885e-08 -1.0743016e-07 -393.1896 0 1568031 -393.1896 -393.1896 1.94189e-08 1.0220522e-08 3.4043956e-08 1.3992223e-08 -393.1896 0 Loop time of 0.561546 on 1 procs for 691 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.189496874 -393.189600472 -393.189600472 Force two-norm initial, final = 0.334579 4.61794e-11 Force max component initial, final = 0.254667 4.09268e-11 Final line search alpha, max atom move = 1 4.09268e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45405 | 0.45405 | 0.45405 | 0.0 | 80.86 Neigh | 0.010629 | 0.010629 | 0.010629 | 0.0 | 1.89 Comm | 0.015895 | 0.015895 | 0.015895 | 0.0 | 2.83 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.11 Other | | 0.08023 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13197 ave 13197 max 13197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13197 Ave neighs/atom = 113.767 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568031 -393.17813 -393.17813 20.670669 -227.7885 207.78156 82.018943 -393.17813 0 1568100 -393.17831 -393.17831 3.2048031 1.8703164 5.6764062 2.0676868 -393.17831 0 1568200 -393.17831 -393.17831 -0.36460441 -0.32983139 -0.37846304 -0.38551879 -393.17831 0 1568300 -393.17831 -393.17831 -0.38155533 -0.35558437 -0.39815739 -0.39092423 -393.17831 0 1568400 -393.17831 -393.17831 0.07900355 -0.11136684 -0.14590725 0.49428474 -393.17831 0 1568500 -393.17831 -393.17831 0.049942904 0.023218858 -0.070878794 0.19748865 -393.17831 0 1568600 -393.17831 -393.17831 0.051173433 0.018882026 0.084193014 0.050445257 -393.17831 0 1568619 -393.17831 -393.17831 -0.015337784 0.00092645123 -0.029556699 -0.017383104 -393.17831 0 Loop time of 0.386925 on 1 procs for 588 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.178131268 -393.178312194 -393.178312194 Force two-norm initial, final = 0.384873 4.69255e-05 Force max component initial, final = 0.273928 3.55337e-05 Final line search alpha, max atom move = 1 3.55337e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32609 | 0.32609 | 0.32609 | 0.0 | 84.28 Neigh | 0.004941 | 0.004941 | 0.004941 | 0.0 | 1.28 Comm | 0.0128 | 0.0128 | 0.0128 | 0.0 | 3.31 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.13 Other | | 0.04248 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13188 Ave neighs/atom = 113.69 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568619 -393.18876 -393.18876 -20.45102 -1.4707795 15.499878 -75.382158 -393.18876 0 1568700 -393.18884 -393.18884 -1.1755731 -2.9654049 -9.4495354 8.8882209 -393.18884 0 1568800 -393.18884 -393.18884 0.16326829 0.22167894 0.16828631 0.099839626 -393.18884 0 1568900 -393.18884 -393.18884 0.0001561525 0.00087655 3.7984063e-05 -0.00044607657 -393.18884 0 1569000 -393.18884 -393.18884 1.1596124e-08 2.4933063e-08 1.3051929e-07 -1.2066398e-07 -393.18884 0 1569058 -393.18884 -393.18884 5.0655169e-09 7.7728875e-09 2.4591377e-09 4.9645256e-09 -393.18884 0 Loop time of 0.485896 on 1 procs for 439 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 = -393.188763179 -393.188841995 -393.188841995 Force two-norm initial, final = 0.0964481 1.46728e-11 Force max component initial, final = 0.0906534 9.34725e-12 Final line search alpha, max atom move = 1 9.34725e-12 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37222 | 0.37222 | 0.37222 | 0.0 | 76.61 Neigh | 0.007643 | 0.007643 | 0.007643 | 0.0 | 1.57 Comm | 0.026168 | 0.026168 | 0.026168 | 0.0 | 5.39 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.08 Other | | 0.07939 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13208 ave 13208 max 13208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13208 Ave neighs/atom = 113.862 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569058 -393.16562 -393.16562 23.721185 -274.23868 198.64865 146.75359 -393.16562 0 1569100 -393.16598 -393.16598 7.3034147 13.687926 -2.1931628 10.41548 -393.16598 0 1569200 -393.166 -393.166 -1.4141616 -2.1811649 -1.1795309 -0.88178892 -393.166 0 1569300 -393.166 -393.166 -0.42904102 -0.19847015 -0.79813197 -0.29052095 -393.166 0 1569400 -393.166 -393.166 -0.059186994 0.03123517 -0.0014641337 -0.20733202 -393.166 0 1569500 -393.166 -393.166 -0.1683005 -0.13044227 -0.20448922 -0.16997002 -393.166 0 1569600 -393.166 -393.166 -7.9726744e-05 2.5650909e-05 7.0569188e-05 -0.00033540033 -393.166 0 1569700 -393.166 -393.166 7.5867745e-06 -9.6113109e-06 0.00016260805 -0.00013023642 -393.166 0 1569800 -393.166 -393.166 2.9868083e-08 3.0705909e-08 2.3547924e-08 3.5350416e-08 -393.166 0 1569850 -393.166 -393.166 1.4460789e-08 6.2898146e-09 3.5736458e-08 1.3560937e-09 -393.166 0 Loop time of 0.823722 on 1 procs for 792 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 = -393.1656183 -393.165995622 -393.165995622 Force two-norm initial, final = 0.44685 4.39857e-11 Force max component initial, final = 0.329786 4.29639e-11 Final line search alpha, max atom move = 1 4.29639e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67462 | 0.67462 | 0.67462 | 0.0 | 81.90 Neigh | 0.012043 | 0.012043 | 0.012043 | 0.0 | 1.46 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 2.18 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.09 Other | | 0.1182 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13205 ave 13205 max 13205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13205 Ave neighs/atom = 113.836 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569850 -393.13419 -393.13419 54.069557 -223.23774 187.60492 197.84149 -393.13419 0 1569900 -393.13475 -393.13475 -3.1599567 9.0604567 -16.219549 -2.320778 -393.13475 0 1570000 -393.13477 -393.13477 0.15943572 0.11048813 0.18805175 0.17976729 -393.13477 0 1570100 -393.13477 -393.13477 0.025316873 0.029847086 -0.01165635 0.057759885 -393.13477 0 1570200 -393.13477 -393.13477 0.14057237 0.37577614 0.064916946 -0.018975961 -393.13477 0 1570300 -393.13477 -393.13477 -0.0010461754 0.0066790363 -0.015649069 0.0058315066 -393.13477 0 1570400 -393.13477 -393.13477 -0.00060488474 -0.00064035806 -0.0010260428 -0.00014825339 -393.13477 0 1570500 -393.13477 -393.13477 -8.565986e-07 -3.9033616e-06 1.9731572e-06 -6.3959143e-07 -393.13477 0 1570600 -393.13477 -393.13477 -2.9803206e-07 -2.3624027e-07 -3.9332155e-07 -2.6453437e-07 -393.13477 0 1570700 -393.13477 -393.13477 -1.7089316e-08 -2.3276324e-08 -2.1587645e-08 -6.4039785e-09 -393.13477 0 1570730 -393.13477 -393.13477 -1.7667427e-09 -8.7117511e-10 -1.8927969e-09 -2.536256e-09 -393.13477 0 Loop time of 0.811239 on 1 procs for 880 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 = -393.134187248 -393.134771873 -393.134771873 Force two-norm initial, final = 0.430025 4.76886e-12 Force max component initial, final = 0.268463 3.04974e-12 Final line search alpha, max atom move = 1 3.04974e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69142 | 0.69142 | 0.69142 | 0.0 | 85.23 Neigh | 0.007199 | 0.007199 | 0.007199 | 0.0 | 0.89 Comm | 0.029349 | 0.029349 | 0.029349 | 0.0 | 3.62 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.11 Other | | 0.08221 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12979 ave 12979 max 12979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12979 Ave neighs/atom = 111.888 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570730 -393.10095 -393.10095 81.776336 -130.83832 168.03856 208.12876 -393.10095 0 1570800 -393.10159 -393.10159 -0.42726205 3.9287241 -2.4443299 -2.7661803 -393.10159 0 1570900 -393.1016 -393.1016 -0.36413381 -0.75309582 -1.490881 1.1515754 -393.1016 0 1571000 -393.1016 -393.1016 1.7511467 1.2873495 1.8217598 2.1443307 -393.1016 0 1571100 -393.1016 -393.1016 0.00026498317 -0.93669937 1.3663979 -0.42890357 -393.1016 0 1571200 -393.1016 -393.1016 0.00055762289 0.0059465874 -0.013310221 0.009036502 -393.1016 0 1571222 -393.1016 -393.1016 -0.017973679 -0.04878874 -0.0056675926 0.0005352949 -393.1016 0 Loop time of 0.357826 on 1 procs for 492 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 = -393.10095308 -393.10160129 -393.10160129 Force two-norm initial, final = 0.367469 5.97195e-05 Force max component initial, final = 0.250309 5.86943e-05 Final line search alpha, max atom move = 1 5.86943e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29096 | 0.29096 | 0.29096 | 0.0 | 81.31 Neigh | 0.015207 | 0.015207 | 0.015207 | 0.0 | 4.25 Comm | 0.012244 | 0.012244 | 0.012244 | 0.0 | 3.42 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.13 Other | | 0.03886 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12952 Ave neighs/atom = 111.655 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571222 -393.07122 -393.07122 87.950107 -60.0347 138.90235 184.98267 -393.07122 0 1571300 -393.07176 -393.07176 2.7744074 -0.53720522 4.4517578 4.4086696 -393.07176 0 1571400 -393.07176 -393.07176 0.34067105 0.033313235 0.35697487 0.63172506 -393.07176 0 1571500 -393.07176 -393.07176 0.19061794 -0.037836774 0.23509251 0.37459807 -393.07176 0 1571600 -393.07176 -393.07176 0.00074749688 0.0049754472 0.033572524 -0.036305481 -393.07176 0 1571700 -393.07176 -393.07176 1.6189422e-05 1.6191936e-05 2.1590988e-05 1.0785343e-05 -393.07176 0 1571800 -393.07176 -393.07176 1.0027457e-06 1.1730096e-06 9.7340132e-07 8.6182627e-07 -393.07176 0 1571900 -393.07176 -393.07176 1.9576268e-08 1.1796569e-08 1.4761674e-08 3.2170561e-08 -393.07176 0 1571919 -393.07176 -393.07176 5.7635562e-09 8.6263239e-09 9.8713645e-09 -1.2070199e-09 -393.07176 0 Loop time of 0.561802 on 1 procs for 697 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.071220446 -393.071763887 -393.071763887 Force two-norm initial, final = 0.297768 2.3493e-11 Force max component initial, final = 0.222494 1.18733e-11 Final line search alpha, max atom move = 1 1.18733e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46707 | 0.46707 | 0.46707 | 0.0 | 83.14 Neigh | 0.016865 | 0.016865 | 0.016865 | 0.0 | 3.00 Comm | 0.017944 | 0.017944 | 0.017944 | 0.0 | 3.19 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.14 Other | | 0.05903 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12952 Ave neighs/atom = 111.655 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571919 -393.04802 -393.04802 70.927195 -31.601819 102.80913 141.57428 -393.04802 0 1572000 -393.04836 -393.04836 -2.0825585 -1.0439016 -1.2842441 -3.9195299 -393.04836 0 1572100 -393.04836 -393.04836 -0.77500569 -1.294926 1.0279289 -2.05802 -393.04836 0 1572200 -393.04836 -393.04836 0.011437396 0.013161228 0.0085298636 0.012621097 -393.04836 0 1572257 -393.04836 -393.04836 -0.00076578435 0.0019507665 -0.0021681484 -0.0020799711 -393.04836 0 Loop time of 0.245927 on 1 procs for 338 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 = -393.048020622 -393.04835824 -393.04835824 Force two-norm initial, final = 0.222606 4.3198e-06 Force max component initial, final = 0.170302 2.60819e-06 Final line search alpha, max atom move = 1 2.60819e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19932 | 0.19932 | 0.19932 | 0.0 | 81.05 Neigh | 0.011943 | 0.011943 | 0.011943 | 0.0 | 4.86 Comm | 0.0083153 | 0.0083153 | 0.0083153 | 0.0 | 3.38 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.13 Other | | 0.02597 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12948 ave 12948 max 12948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12948 Ave neighs/atom = 111.621 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572257 -393.03229 -393.03229 36.173 -38.642633 62.375525 84.786107 -393.03229 0 1572300 -393.03242 -393.03242 -4.2790481 1.6940356 -5.8432642 -8.6879157 -393.03242 0 1572400 -393.03243 -393.03243 -0.073632739 -0.047575304 -0.0040068847 -0.16931603 -393.03243 0 1572500 -393.03243 -393.03243 -0.0016459311 0.0002308683 -0.0047572821 -0.00041137936 -393.03243 0 1572600 -393.03243 -393.03243 -0.0011316234 -0.00092891309 -0.0005506267 -0.0019153303 -393.03243 0 1572700 -393.03243 -393.03243 7.0942501e-08 8.1672687e-08 1.20976e-07 1.0178811e-08 -393.03243 0 1572800 -393.03243 -393.03243 9.4160056e-08 9.0179762e-08 1.1071505e-07 8.1585351e-08 -393.03243 0 1572900 -393.03243 -393.03243 7.8837604e-09 3.5293262e-08 4.0831703e-08 -5.2473684e-08 -393.03243 0 1572934 -393.03243 -393.03243 2.2229078e-08 7.3907916e-09 9.1676908e-09 5.0128752e-08 -393.03243 0 Loop time of 0.476788 on 1 procs for 677 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 = -393.032293897 -393.032425437 -393.032425437 Force two-norm initial, final = 0.140259 6.26445e-11 Force max component initial, final = 0.102 6.03053e-11 Final line search alpha, max atom move = 1 6.03053e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39255 | 0.39255 | 0.39255 | 0.0 | 82.33 Neigh | 0.0058548 | 0.0058548 | 0.0058548 | 0.0 | 1.23 Comm | 0.015182 | 0.015182 | 0.015182 | 0.0 | 3.18 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.13 Other | | 0.06247 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12952 ave 12952 max 12952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12952 Ave neighs/atom = 111.655 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572934 -393.02398 -393.02398 7.8960354 -28.754796 22.736774 29.706128 -393.02398 0 1573000 -393.024 -393.024 -1.2259093 -0.098931911 -0.75404055 -2.8247553 -393.024 0 1573100 -393.024 -393.024 -0.025879882 -0.0046015139 -0.099202058 0.026163926 -393.024 0 1573200 -393.024 -393.024 0.13592326 0.22673328 0.034803113 0.14623338 -393.024 0 1573300 -393.024 -393.024 -0.00053926524 0.0017645618 -0.0017175447 -0.0016648129 -393.024 0 1573400 -393.024 -393.024 3.9035034e-07 5.0406393e-05 -4.942428e-05 1.8893825e-07 -393.024 0 1573441 -393.024 -393.024 -1.3238812e-06 -1.4654183e-06 -1.6575669e-06 -8.4865826e-07 -393.024 0 Loop time of 0.460923 on 1 procs for 507 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.023978301 -393.023997997 -393.023997997 Force two-norm initial, final = 0.0586577 2.10918e-08 Force max component initial, final = 0.0357389 5.07772e-09 Final line search alpha, max atom move = 1 5.07772e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37793 | 0.37793 | 0.37793 | 0.0 | 82.00 Neigh | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.33 Comm | 0.026205 | 0.026205 | 0.026205 | 0.0 | 5.69 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.12 Other | | 0.05462 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573441 -393.02333 -393.02333 -7.2800775 11.395399 -14.468954 -18.766677 -393.02333 0 1573500 -393.02334 -393.02334 -0.98355997 -0.64447057 -0.47976819 -1.8264411 -393.02334 0 1573600 -393.02334 -393.02334 -0.21151135 -0.17994636 0.10461815 -0.55920585 -393.02334 0 1573700 -393.02334 -393.02334 0.0089629889 0.1311061 0.083382956 -0.18760009 -393.02334 0 1573800 -393.02334 -393.02334 -0.0013466219 -0.012323459 0.014887046 -0.0066034522 -393.02334 0 1573900 -393.02334 -393.02334 0.0033294994 0.004294902 0.0030339921 0.0026596042 -393.02334 0 1573923 -393.02334 -393.02334 9.2900957e-05 -0.000636623 0.00023156188 0.000683764 -393.02334 0 Loop time of 0.416691 on 1 procs for 482 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 = -393.023334235 -393.023343673 -393.023343673 Force two-norm initial, final = 0.033293 1.22441e-06 Force max component initial, final = 0.0225781 8.22638e-07 Final line search alpha, max atom move = 1 8.22638e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33872 | 0.33872 | 0.33872 | 0.0 | 81.29 Neigh | 0.0017323 | 0.0017323 | 0.0017323 | 0.0 | 0.42 Comm | 0.011101 | 0.011101 | 0.011101 | 0.0 | 2.66 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.12 Other | | 0.06455 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573923 -393.03049 -393.03049 -29.760387 32.323521 -52.38501 -69.219671 -393.03049 0 1574000 -393.03059 -393.03059 11.656521 9.0094485 11.769299 14.190814 -393.03059 0 1574100 -393.03059 -393.03059 -0.15084463 -0.29818529 -0.091393193 -0.062955397 -393.03059 0 1574200 -393.03059 -393.03059 -0.41871598 -0.29181174 -0.1090648 -0.85527139 -393.03059 0 1574300 -393.03059 -393.03059 0.1426867 0.02128793 0.52958521 -0.12281303 -393.03059 0 1574353 -393.03059 -393.03059 -0.061602096 -0.025488251 -0.087572848 -0.071745188 -393.03059 0 Loop time of 0.381948 on 1 procs for 430 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 = -393.030490951 -393.030589514 -393.030589514 Force two-norm initial, final = 0.116036 0.000142304 Force max component initial, final = 0.083277 0.000105356 Final line search alpha, max atom move = 1 0.000105356 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29615 | 0.29615 | 0.29615 | 0.0 | 77.54 Neigh | 0.038241 | 0.038241 | 0.038241 | 0.0 | 10.01 Comm | 0.011363 | 0.011363 | 0.011363 | 0.0 | 2.97 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.12 Other | | 0.03565 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574353 -393.04578 -393.04578 -62.309089 25.267686 -91.261482 -120.93347 -393.04578 0 1574400 -393.04606 -393.04606 16.787279 16.965229 13.579677 19.816931 -393.04606 0 1574500 -393.04607 -393.04607 0.89911439 0.071152594 1.8393374 0.78685322 -393.04607 0 1574600 -393.04607 -393.04607 0.20572101 -0.67111943 1.5610072 -0.27272478 -393.04607 0 1574700 -393.04607 -393.04607 0.26816324 -0.0064586438 0.49764434 0.31330401 -393.04607 0 1574800 -393.04607 -393.04607 -0.0087837586 -0.0084836503 -0.011297566 -0.0065700595 -393.04607 0 1574900 -393.04607 -393.04607 -0.0025113538 -0.0040562446 -0.004222708 0.00074489099 -393.04607 0 1575000 -393.04607 -393.04607 -0.0001666824 -0.00074118253 -0.000358097 0.00059923233 -393.04607 0 1575100 -393.04607 -393.04607 -0.00010601475 -0.00010926528 -0.00010365876 -0.0001051202 -393.04607 0 1575200 -393.04607 -393.04607 -1.4909006e-08 -3.2749739e-08 -2.8218669e-08 1.624139e-08 -393.04607 0 1575270 -393.04607 -393.04607 -6.7981311e-09 -2.2355286e-09 -1.2653533e-08 -5.5053316e-09 -393.04607 0 Loop time of 1.0811 on 1 procs for 917 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 = -393.045775086 -393.046068251 -393.046068251 Force two-norm initial, final = 0.192822 1.69556e-11 Force max component initial, final = 0.145486 1.52218e-11 Final line search alpha, max atom move = 1 1.52218e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92062 | 0.92062 | 0.92062 | 0.0 | 85.16 Neigh | 0.015481 | 0.015481 | 0.015481 | 0.0 | 1.43 Comm | 0.022226 | 0.022226 | 0.022226 | 0.0 | 2.06 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.08 Other | | 0.1217 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12968 ave 12968 max 12968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12968 Ave neighs/atom = 111.793 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575270 -393.06884 -393.06884 -78.244697 46.938187 -125.9169 -155.75538 -393.06884 0 1575300 -393.06931 -393.06931 23.79564 9.0070801 37.467988 24.911853 -393.06931 0 1575400 -393.06934 -393.06934 -0.13446853 -0.067860693 -0.42453198 0.088987096 -393.06934 0 1575500 -393.06934 -393.06934 -0.18014069 -0.30605753 -0.047588021 -0.18677652 -393.06934 0 1575600 -393.06934 -393.06934 -0.060624039 -0.080297561 -0.0076430943 -0.093931463 -393.06934 0 1575700 -393.06934 -393.06934 -0.00046201471 -0.0056378825 -0.0041919523 0.0084437906 -393.06934 0 1575713 -393.06934 -393.06934 0.0022454256 0.0017655246 -0.0058365984 0.010807351 -393.06934 0 Loop time of 0.643256 on 1 procs for 443 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 = -393.068843214 -393.069343067 -393.069343067 Force two-norm initial, final = 0.257518 1.50129e-05 Force max component initial, final = 0.187361 1.30005e-05 Final line search alpha, max atom move = 1 1.30005e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50103 | 0.50103 | 0.50103 | 0.0 | 77.89 Neigh | 0.036899 | 0.036899 | 0.036899 | 0.0 | 5.74 Comm | 0.043238 | 0.043238 | 0.043238 | 0.0 | 6.72 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.07 Other | | 0.06155 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575713 -393.09728 -393.09728 -67.547263 112.49579 -153.64655 -161.49102 -393.09728 0 1575800 -393.09786 -393.09786 -0.73755228 -4.1960571 1.5604088 0.42299152 -393.09786 0 1575900 -393.09786 -393.09786 -0.5040722 -0.0039245463 -0.84800198 -0.66029007 -393.09786 0 1576000 -393.09786 -393.09786 -0.96079191 -1.2464446 -1.1199492 -0.51598198 -393.09786 0 1576100 -393.09786 -393.09786 0.029948306 0.041112728 0.032320697 0.016411492 -393.09786 0 1576200 -393.09786 -393.09786 0.029333826 0.015235971 0.025618061 0.047147446 -393.09786 0 1576300 -393.09786 -393.09786 0.00012825215 0.00016476175 0.00013994266 8.0052047e-05 -393.09786 0 1576400 -393.09786 -393.09786 1.2616725e-06 8.3573084e-06 -3.4042543e-06 -1.1680367e-06 -393.09786 0 1576482 -393.09786 -393.09786 -4.177101e-09 -3.9109589e-08 1.3159312e-08 1.3418974e-08 -393.09786 0 Loop time of 0.715138 on 1 procs for 769 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 = -393.097275701 -393.097860014 -393.097860014 Force two-norm initial, final = 0.309863 6.45851e-11 Force max component initial, final = 0.194237 4.7026e-11 Final line search alpha, max atom move = 1 4.7026e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57721 | 0.57721 | 0.57721 | 0.0 | 80.71 Neigh | 0.058026 | 0.058026 | 0.058026 | 0.0 | 8.11 Comm | 0.018977 | 0.018977 | 0.018977 | 0.0 | 2.65 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.11 Other | | 0.06002 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12991 ave 12991 max 12991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12991 Ave neighs/atom = 111.991 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576482 -393.12612 -393.12612 -31.824785 208.49072 -172.15354 -131.81154 -393.12612 0 1576500 -393.12657 -393.12657 -5.4736007 -6.6591001 -5.5199689 -4.2417333 -393.12657 0 1576600 -393.12661 -393.12661 4.6454104 3.0948941 0.86189509 9.9794421 -393.12661 0 1576700 -393.12661 -393.12661 0.022990075 -0.012807908 0.40618055 -0.32440242 -393.12661 0 1576800 -393.12661 -393.12661 -0.19459731 0.58832236 -0.55017293 -0.62194137 -393.12661 0 1576900 -393.12661 -393.12661 0.26346798 0.37346636 -0.013162321 0.43009991 -393.12661 0 1577000 -393.12661 -393.12661 0.0015598279 0.0026538696 0.0017574713 0.0002681428 -393.12661 0 1577038 -393.12661 -393.12661 0.00073613576 0.00076536447 0.0013458674 9.7175429e-05 -393.12661 0 Loop time of 0.522797 on 1 procs for 556 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 = -393.126123212 -393.12661241 -393.12661241 Force two-norm initial, final = 0.368056 1.87136e-06 Force max component initial, final = 0.25074 1.61887e-06 Final line search alpha, max atom move = 1 1.61887e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42522 | 0.42522 | 0.42522 | 0.0 | 81.34 Neigh | 0.014466 | 0.014466 | 0.014466 | 0.0 | 2.77 Comm | 0.013826 | 0.013826 | 0.013826 | 0.0 | 2.64 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.10 Other | | 0.06866 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577038 -393.14887 -393.14887 2.5401986 277.59924 -184.00539 -85.973248 -393.14887 0 1577100 -393.14918 -393.14918 -0.095087787 0.23087852 0.10975326 -0.62589514 -393.14918 0 1577200 -393.14918 -393.14918 -0.93662074 -1.2742132 -1.9210749 0.38542593 -393.14918 0 1577300 -393.14918 -393.14918 -0.40286837 -0.75808565 0.066035318 -0.51655477 -393.14918 0 1577400 -393.14918 -393.14918 0.054774033 0.21365332 -0.094433813 0.045102588 -393.14918 0 1577495 -393.14918 -393.14918 0.0026152028 0.0038837275 0.012209002 -0.0082471207 -393.14918 0 Loop time of 0.358615 on 1 procs for 457 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 = -393.148870858 -393.149183533 -393.149183533 Force two-norm initial, final = 0.416498 2.00549e-05 Force max component initial, final = 0.333834 1.46864e-05 Final line search alpha, max atom move = 1 1.46864e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28891 | 0.28891 | 0.28891 | 0.0 | 80.56 Neigh | 0.013415 | 0.013415 | 0.013415 | 0.0 | 3.74 Comm | 0.012771 | 0.012771 | 0.012771 | 0.0 | 3.56 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.04 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.13 Other | | 0.04292 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577495 -393.16024 -393.16024 -0.75347996 242.24824 -195.91435 -48.594332 -393.16024 0 1577500 -393.16038 -393.16038 23.12423 8.1051691 27.036189 34.231332 -393.16038 0 1577600 -393.1604 -393.1604 0.065124805 -0.1224403 -0.014831839 0.33264656 -393.1604 0 1577700 -393.1604 -393.1604 -0.022231523 -0.18191907 0.052719928 0.062504571 -393.1604 0 1577800 -393.1604 -393.1604 -0.039776235 -0.052628133 -0.051302583 -0.015397989 -393.1604 0 1577900 -393.1604 -393.1604 0.0035640579 -0.073202044 0.0050245023 0.078869715 -393.1604 0 1578000 -393.1604 -393.1604 2.3371117e-05 5.9997927e-05 7.0288996e-05 -6.017357e-05 -393.1604 0 1578041 -393.1604 -393.1604 -4.0244482e-07 -3.6616633e-06 -6.9925602e-06 9.446889e-06 -393.1604 0 Loop time of 0.572357 on 1 procs for 546 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 = -393.160241099 -393.160395613 -393.160395613 Force two-norm initial, final = 0.380125 6.07167e-08 Force max component initial, final = 0.291319 1.46207e-08 Final line search alpha, max atom move = 1 1.46207e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46819 | 0.46819 | 0.46819 | 0.0 | 81.80 Neigh | 0.0043616 | 0.0043616 | 0.0043616 | 0.0 | 0.76 Comm | 0.052903 | 0.052903 | 0.052903 | 0.0 | 9.24 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.10 Other | | 0.04622 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578041 -393.15678 -393.15678 2.221096 190.86033 -201.93672 17.739674 -393.15678 0 1578100 -393.15687 -393.15687 -0.01199961 1.6418982 -2.1023126 0.42441561 -393.15687 0 1578200 -393.15687 -393.15687 -0.38399 -0.91307958 0.41360316 -0.65249357 -393.15687 0 1578300 -393.15687 -393.15687 -0.213686 -0.089006937 -0.25852064 -0.29353043 -393.15687 0 1578400 -393.15687 -393.15687 0.073606894 0.34863334 0.014209329 -0.14202199 -393.15687 0 1578498 -393.15687 -393.15687 0.00094100415 -0.00013269539 0.0016790877 0.0012766202 -393.15687 0 Loop time of 0.395452 on 1 procs for 457 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.156784362 -393.156872184 -393.156872184 Force two-norm initial, final = 0.335133 5.9087e-06 Force max component initial, final = 0.24284 2.01983e-06 Final line search alpha, max atom move = 1 2.01983e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30323 | 0.30323 | 0.30323 | 0.0 | 76.68 Neigh | 0.0045173 | 0.0045173 | 0.0045173 | 0.0 | 1.14 Comm | 0.011633 | 0.011633 | 0.011633 | 0.0 | 2.94 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.12 Other | | 0.0755 | | | 19.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578498 -393.1343 -393.1343 20.023795 143.489 -205.60949 122.19187 -393.1343 0 1578500 -393.13437 -393.13437 20.206289 30.099133 22.565271 7.9544626 -393.13437 0 1578600 -393.13467 -393.13467 0.11122002 -3.1078666 1.6474554 1.7940713 -393.13467 0 1578700 -393.13467 -393.13467 0.34972275 0.50128552 0.22187024 0.32601248 -393.13467 0 1578800 -393.13467 -393.13467 0.014369449 -0.012739735 0.018990975 0.036857106 -393.13467 0 1578834 -393.13467 -393.13467 0.0010918464 0.0030140312 0.0013250583 -0.0010635501 -393.13467 0 Loop time of 0.257193 on 1 procs for 336 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 = -393.134302655 -393.13467394 -393.13467394 Force two-norm initial, final = 0.340438 8.69516e-06 Force max component initial, final = 0.247258 3.62397e-06 Final line search alpha, max atom move = 1 3.62397e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20826 | 0.20826 | 0.20826 | 0.0 | 80.97 Neigh | 0.012393 | 0.012393 | 0.012393 | 0.0 | 4.82 Comm | 0.0086751 | 0.0086751 | 0.0086751 | 0.0 | 3.37 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.13 Other | | 0.02745 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578834 -393.09018 -393.09018 57.519345 95.680268 -189.22138 266.09915 -393.09018 0 1578900 -393.09144 -393.09144 4.1309047 3.9630247 4.1168966 4.3127929 -393.09144 0 1579000 -393.09147 -393.09147 -0.61414658 -2.3135696 0.47961092 -0.0084810093 -393.09147 0 1579100 -393.09147 -393.09147 0.23746413 -0.92941418 0.56415721 1.0776493 -393.09147 0 1579200 -393.09147 -393.09147 0.2922055 0.59389602 0.40661391 -0.12389343 -393.09147 0 1579300 -393.09147 -393.09147 0.03377744 0.039233371 0.10385378 -0.041754834 -393.09147 0 1579306 -393.09147 -393.09147 0.0042962562 0.0049155086 0.0051828381 0.0027904218 -393.09147 0 Loop time of 0.354621 on 1 procs for 472 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 = -393.090179804 -393.091468301 -393.091468301 Force two-norm initial, final = 0.424932 1.41061e-05 Force max component initial, final = 0.320012 6.23512e-06 Final line search alpha, max atom move = 1 6.23512e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28618 | 0.28618 | 0.28618 | 0.0 | 80.70 Neigh | 0.018358 | 0.018358 | 0.018358 | 0.0 | 5.18 Comm | 0.012069 | 0.012069 | 0.012069 | 0.0 | 3.40 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.13 Other | | 0.03746 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13223 Ave neighs/atom = 113.991 Neighbor list builds = 49 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579306 -393.02637 -393.02637 127.18441 79.473011 -140.84124 442.92147 -393.02637 0 1579400 -393.02934 -393.02934 -0.70141617 0.061138261 -2.3139547 0.14856796 -393.02934 0 1579500 -393.02935 -393.02935 -0.040362125 0.075561143 0.60559745 -0.80224497 -393.02935 0 1579600 -393.02935 -393.02935 -0.027964547 -0.023199877 -0.26616454 0.20547078 -393.02935 0 1579700 -393.02935 -393.02935 -1.9324094 -2.678488 -1.2065021 -1.9122381 -393.02935 0 1579800 -393.02935 -393.02935 -0.008046196 -0.069948155 -0.028019836 0.073829403 -393.02935 0 1579892 -393.02935 -393.02935 0.0014762734 0.0035779902 0.0023688239 -0.001517994 -393.02935 0 Loop time of 0.425862 on 1 procs for 586 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 = -393.026367005 -393.029351557 -393.029351557 Force two-norm initial, final = 0.593568 6.27541e-06 Force max component initial, final = 0.532707 4.30425e-06 Final line search alpha, max atom move = 1 4.30425e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34604 | 0.34604 | 0.34604 | 0.0 | 81.26 Neigh | 0.019034 | 0.019034 | 0.019034 | 0.0 | 4.47 Comm | 0.015287 | 0.015287 | 0.015287 | 0.0 | 3.59 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.12 Other | | 0.04488 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579892 -392.94944 -392.94944 193.97159 72.371446 -87.862173 597.4055 -392.94944 0 1579900 -392.95294 -392.95294 -152.22878 -41.905427 -204.38995 -210.39097 -392.95294 0 1580000 -392.95427 -392.95427 -0.8370239 -5.9305731 -8.1215879 11.541089 -392.95427 0 1580100 -392.95431 -392.95431 1.0419472 0.47749257 0.089212534 2.5591364 -392.95431 0 1580200 -392.95431 -392.95431 0.96220954 1.0199957 -0.75506742 2.6217004 -392.95431 0 1580300 -392.95431 -392.95431 -0.073827174 -0.137147 -0.56990498 0.48557046 -392.95431 0 1580400 -392.95431 -392.95431 0.058684497 0.11643432 0.074873399 -0.015254224 -392.95431 0 1580500 -392.95431 -392.95431 0.045058262 0.040089035 0.053890415 0.041195335 -392.95431 0 1580600 -392.95431 -392.95431 -0.00095251469 -0.019350542 -0.019338835 0.035831833 -392.95431 0 1580700 -392.95431 -392.95431 -1.6250903e-05 -1.7578901e-05 -8.4646975e-07 -3.0327337e-05 -392.95431 0 1580800 -392.95431 -392.95431 -2.463964e-08 -2.8190087e-08 -2.4074523e-08 -2.1654311e-08 -392.95431 0 1580863 -392.95431 -392.95431 1.8551107e-09 2.3391795e-09 1.1039177e-09 2.1222347e-09 -392.95431 0 Loop time of 1.46935 on 1 procs for 971 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 = -392.949440102 -392.95430985 -392.95430985 Force two-norm initial, final = 0.765322 5.0334e-12 Force max component initial, final = 0.718648 2.815e-12 Final line search alpha, max atom move = 1 2.815e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2091 | 1.2091 | 1.2091 | 0.0 | 82.29 Neigh | 0.082268 | 0.082268 | 0.082268 | 0.0 | 5.60 Comm | 0.050607 | 0.050607 | 0.050607 | 0.0 | 3.44 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.07 Other | | 0.1262 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580863 -392.86705 -392.86705 234.16605 54.898565 -48.717713 696.31729 -392.86705 0 1580900 -392.87287 -392.87287 -41.983925 -33.460764 -44.449754 -48.041257 -392.87287 0 1581000 -392.87324 -392.87324 -0.90085045 -0.85582452 0.42933529 -2.2760621 -392.87324 0 1581100 -392.87324 -392.87324 0.062306088 -0.16075284 0.041453722 0.30621738 -392.87324 0 1581200 -392.87325 -392.87325 -0.82000599 -0.78421391 -0.96783673 -0.70796732 -392.87325 0 1581300 -392.87325 -392.87325 0.023094264 0.06838565 0.0059251128 -0.0050279721 -392.87325 0 1581400 -392.87325 -392.87325 0.0064836148 -0.0017360392 0.014682817 0.0065040671 -392.87325 0 1581500 -392.87325 -392.87325 2.0368039e-05 1.3161116e-05 1.161788e-05 3.632512e-05 -392.87325 0 1581600 -392.87325 -392.87325 -1.3144602e-05 -1.2024719e-05 -1.3952095e-05 -1.345699e-05 -392.87325 0 1581649 -392.87325 -392.87325 -9.8576898e-09 -9.7126273e-09 -1.2772266e-08 -7.0881761e-09 -392.87325 0 Loop time of 0.934022 on 1 procs for 786 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 = -392.867051873 -392.873245105 -392.873245105 Force two-norm initial, final = 0.87995 2.40717e-11 Force max component initial, final = 0.837883 1.53758e-11 Final line search alpha, max atom move = 1 1.53758e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70539 | 0.70539 | 0.70539 | 0.0 | 75.52 Neigh | 0.091697 | 0.091697 | 0.091697 | 0.0 | 9.82 Comm | 0.037425 | 0.037425 | 0.037425 | 0.0 | 4.01 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.09 Other | | 0.09845 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581649 -392.78522 -392.78522 245.75891 21.562562 -20.975649 736.68983 -392.78522 0 1581700 -392.79171 -392.79171 -2.6672434 -1.2944914 0.84212022 -7.5493591 -392.79171 0 1581800 -392.79187 -392.79187 1.5608407 -7.1739673 -1.0325919 12.889081 -392.79187 0 1581900 -392.79187 -392.79187 3.197908 1.5627111 3.7637534 4.2672594 -392.79187 0 1582000 -392.79187 -392.79187 0.0439915 0.02687644 0.063808893 0.041289166 -392.79187 0 1582100 -392.79187 -392.79187 -0.00025498381 -0.00059979576 -9.9168696e-05 -6.5986963e-05 -392.79187 0 1582200 -392.79187 -392.79187 -3.1128944e-06 4.0118773e-05 -4.8169283e-07 -4.8975763e-05 -392.79187 0 1582300 -392.79187 -392.79187 -1.3130311e-06 2.4458588e-06 -7.2084407e-06 8.2348858e-07 -392.79187 0 1582400 -392.79187 -392.79187 7.7175044e-09 -7.6074409e-08 2.4600319e-08 7.4626603e-08 -392.79187 0 1582465 -392.79187 -392.79187 -1.4582048e-09 -4.3004862e-09 -3.1399304e-10 2.3986495e-10 -392.79187 0 Loop time of 0.745113 on 1 procs for 816 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.78521974 -392.791873235 -392.791873235 Force two-norm initial, final = 0.925511 8.27251e-12 Force max component initial, final = 0.886787 5.17958e-12 Final line search alpha, max atom move = 1 5.17958e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58845 | 0.58845 | 0.58845 | 0.0 | 78.97 Neigh | 0.040774 | 0.040774 | 0.040774 | 0.0 | 5.47 Comm | 0.021808 | 0.021808 | 0.021808 | 0.0 | 2.93 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.11 Other | | 0.09311 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13214 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13214 Ave neighs/atom = 113.914 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582465 -392.70759 -392.70759 233.81626 -22.93882 -3.5872499 727.97485 -392.70759 0 1582500 -392.71358 -392.71358 53.503987 6.8765386 99.840023 53.7954 -392.71358 0 1582600 -392.71392 -392.71392 0.35424305 -1.4210948 1.9111516 0.57267232 -392.71392 0 1582700 -392.71393 -392.71393 1.5540378 2.6250905 0.43762057 1.5994023 -392.71393 0 1582800 -392.71393 -392.71393 0.066940533 -0.030077367 0.17565819 0.055240779 -392.71393 0 1582900 -392.71393 -392.71393 0.00095855587 0.004137796 -0.0016258842 0.00036375582 -392.71393 0 1583000 -392.71393 -392.71393 -7.869534e-05 -5.896254e-05 -4.9734834e-05 -0.00012738865 -392.71393 0 1583100 -392.71393 -392.71393 1.2119595e-07 2.2215155e-07 -3.87781e-07 5.2921729e-07 -392.71393 0 1583140 -392.71393 -392.71393 3.1024105e-08 3.3834291e-08 1.558717e-08 4.3650854e-08 -392.71393 0 Loop time of 0.788399 on 1 procs for 675 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.707593712 -392.713929774 -392.713929774 Force two-norm initial, final = 0.913162 7.22357e-11 Force max component initial, final = 0.876646 5.25563e-11 Final line search alpha, max atom move = 1 5.25563e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66602 | 0.66602 | 0.66602 | 0.0 | 84.48 Neigh | 0.035721 | 0.035721 | 0.035721 | 0.0 | 4.53 Comm | 0.017945 | 0.017945 | 0.017945 | 0.0 | 2.28 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.08 Other | | 0.0679 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13196 ave 13196 max 13196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13196 Ave neighs/atom = 113.759 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583140 -392.63615 -392.63615 217.83645 -49.914183 14.634627 688.7889 -392.63615 0 1583200 -392.64153 -392.64153 6.027423 -29.240732 45.854434 1.4685669 -392.64153 0 1583300 -392.64175 -392.64175 1.9840819 2.248916 2.8683356 0.83499416 -392.64175 0 1583400 -392.64175 -392.64175 1.1683571 1.1180629 2.4185354 -0.031526975 -392.64175 0 1583500 -392.64175 -392.64175 0.075755731 0.052037991 -0.13856155 0.31379075 -392.64175 0 1583600 -392.64175 -392.64175 0.18445336 0.098504764 0.22170584 0.23314947 -392.64175 0 1583700 -392.64175 -392.64175 0.066786804 0.085912481 0.013412019 0.10103591 -392.64175 0 1583800 -392.64175 -392.64175 0.025689012 0.0345047 0.049908613 -0.0073462782 -392.64175 0 1583900 -392.64175 -392.64175 0.00073492553 0.015470467 0.016399316 -0.029665006 -392.64175 0 1584000 -392.64175 -392.64175 8.8505046e-05 4.8688923e-05 0.00014677494 7.0051278e-05 -392.64175 0 1584100 -392.64175 -392.64175 2.9348408e-07 5.1307154e-07 -1.017802e-06 1.3851827e-06 -392.64175 0 1584200 -392.64175 -392.64175 3.4522685e-09 -4.8818967e-09 -3.0661073e-09 1.8304809e-08 -392.64175 0 1584215 -392.64175 -392.64175 -1.9988327e-08 3.3227408e-08 -2.9025878e-08 -6.4166511e-08 -392.64175 0 Loop time of 1.41394 on 1 procs for 1075 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.636148722 -392.641754147 -392.641754147 Force two-norm initial, final = 0.865104 9.39695e-11 Force max component initial, final = 0.829788 7.72906e-11 Final line search alpha, max atom move = 1 7.72906e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.157 | 1.157 | 1.157 | 0.0 | 81.83 Neigh | 0.047864 | 0.047864 | 0.047864 | 0.0 | 3.39 Comm | 0.050314 | 0.050314 | 0.050314 | 0.0 | 3.56 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.07 Other | | 0.1576 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584215 -392.57262 -392.57262 203.09749 -53.426597 33.843974 628.87509 -392.57262 0 1584300 -392.57722 -392.57722 5.3032841 5.3071271 23.481001 -12.878276 -392.57722 0 1584400 -392.57725 -392.57725 -0.12396838 -0.13510583 -0.21343988 -0.023359429 -392.57725 0 1584500 -392.57726 -392.57726 0.022797213 0.029043627 0.06978342 -0.030435407 -392.57726 0 1584600 -392.57726 -392.57726 -1.0360945e-05 0.00098105584 -0.00011403745 -0.00089810122 -392.57726 0 1584700 -392.57726 -392.57726 1.2334555e-05 5.2652944e-06 1.5046431e-05 1.669194e-05 -392.57726 0 1584774 -392.57726 -392.57726 -2.6039998e-09 -1.1659471e-09 2.8017461e-09 -9.4477982e-09 -392.57726 0 Loop time of 0.841819 on 1 procs for 559 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 = -392.572621609 -392.5772558 -392.5772558 Force two-norm initial, final = 0.791053 2.21902e-11 Force max component initial, final = 0.757907 1.13852e-11 Final line search alpha, max atom move = 1 1.13852e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66072 | 0.66072 | 0.66072 | 0.0 | 78.49 Neigh | 0.042108 | 0.042108 | 0.042108 | 0.0 | 5.00 Comm | 0.030654 | 0.030654 | 0.030654 | 0.0 | 3.64 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.013222 | 0.013222 | 0.013222 | 0.0 | 1.57 Other | | 0.09502 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13143 ave 13143 max 13143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13143 Ave neighs/atom = 113.302 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584774 -392.51753 -392.51753 163.81221 -80.155444 45.055067 526.53702 -392.51753 0 1584800 -392.52053 -392.52053 60.280339 133.74577 -3.3864624 50.481712 -392.52053 0 1584900 -392.52082 -392.52082 -0.34886905 -0.6319383 -0.055404192 -0.35926466 -392.52082 0 1585000 -392.52083 -392.52083 -2.2385551 -0.81300935 -2.3888998 -3.5137561 -392.52083 0 1585100 -392.52083 -392.52083 0.0018489181 0.0023333555 -0.0059304975 0.0091438963 -392.52083 0 1585200 -392.52083 -392.52083 2.690406e-05 -0.00010339724 -0.0013217472 0.0015058566 -392.52083 0 1585300 -392.52083 -392.52083 -1.1589159e-06 -4.7700471e-06 -3.0729162e-06 4.3662154e-06 -392.52083 0 1585400 -392.52083 -392.52083 4.4261381e-08 1.7592592e-07 -1.5710396e-07 1.1396218e-07 -392.52083 0 1585448 -392.52083 -392.52083 -6.3232361e-11 1.0991852e-09 2.6439176e-09 -3.9327999e-09 -392.52083 0 Loop time of 0.624786 on 1 procs for 674 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.517527476 -392.520827655 -392.520827655 Force two-norm initial, final = 0.669416 1.08831e-11 Force max component initial, final = 0.634809 4.74114e-12 Final line search alpha, max atom move = 1 4.74114e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49238 | 0.49238 | 0.49238 | 0.0 | 78.81 Neigh | 0.047761 | 0.047761 | 0.047761 | 0.0 | 7.64 Comm | 0.030163 | 0.030163 | 0.030163 | 0.0 | 4.83 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.11 Other | | 0.05364 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13131 ave 13131 max 13131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13131 Ave neighs/atom = 113.198 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585448 -392.46989 -392.46989 136.29787 -70.208999 47.484765 431.61783 -392.46989 0 1585500 -392.47211 -392.47211 -3.3952949 -22.395073 4.7345257 7.4746631 -392.47211 0 1585600 -392.47219 -392.47219 -0.36726505 -2.3769245 -1.3614652 2.6365945 -392.47219 0 1585700 -392.47219 -392.47219 0.38454644 0.20824954 0.57480993 0.37057986 -392.47219 0 1585800 -392.47219 -392.47219 0.0033873821 0.00036686462 -0.0011676078 0.010962889 -392.47219 0 1585830 -392.47219 -392.47219 -0.00097877832 -0.0016232996 -0.00018717141 -0.0011258639 -392.47219 0 Loop time of 0.475144 on 1 procs for 382 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 = -392.469889116 -392.472188275 -392.472188275 Force two-norm initial, final = 0.551722 4.6516e-06 Force max component initial, final = 0.520531 1.95847e-06 Final line search alpha, max atom move = 1 1.95847e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40377 | 0.40377 | 0.40377 | 0.0 | 84.98 Neigh | 0.015695 | 0.015695 | 0.015695 | 0.0 | 3.30 Comm | 0.010632 | 0.010632 | 0.010632 | 0.0 | 2.24 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.09 Other | | 0.04456 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13117 Ave neighs/atom = 113.078 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585830 -392.43098 -392.43098 125.08149 -22.60867 42.468194 355.38494 -392.43098 0 1585900 -392.43256 -392.43256 -6.3560098 -1.3284695 -5.6571063 -12.082454 -392.43256 0 1586000 -392.43258 -392.43258 2.2159092 0.94594131 2.9277099 2.7740764 -392.43258 0 1586100 -392.43258 -392.43258 0.26298433 0.1953735 0.44629916 0.14728034 -392.43258 0 1586200 -392.43258 -392.43258 0.24523657 0.23334874 0.2211837 0.28117725 -392.43258 0 1586277 -392.43258 -392.43258 0.00069322023 -0.0033956151 0.0025520391 0.0029232367 -392.43258 0 Loop time of 0.453228 on 1 procs for 447 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 = -392.430983904 -392.432584612 -392.432584612 Force two-norm initial, final = 0.450487 1.17084e-05 Force max component initial, final = 0.428707 4.09743e-06 Final line search alpha, max atom move = 1 4.09743e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36758 | 0.36758 | 0.36758 | 0.0 | 81.10 Neigh | 0.036577 | 0.036577 | 0.036577 | 0.0 | 8.07 Comm | 0.011983 | 0.011983 | 0.011983 | 0.0 | 2.64 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.10 Other | | 0.03654 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13095 ave 13095 max 13095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13095 Ave neighs/atom = 112.888 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586277 -392.40213 -392.40213 106.40167 12.173456 31.654516 275.37704 -392.40213 0 1586300 -392.40299 -392.40299 37.75091 34.36723 52.821702 26.063797 -392.40299 0 1586400 -392.40311 -392.40311 2.9280979 -1.1221583 4.5538716 5.3525805 -392.40311 0 1586500 -392.40312 -392.40312 -2.1451316 -2.8554133 -3.9358121 0.3558307 -392.40312 0 1586600 -392.40312 -392.40312 -0.3858997 -1.0651675 -0.55756539 0.46503382 -392.40312 0 1586700 -392.40312 -392.40312 -0.0016040257 0.0077136749 0.015784494 -0.028310246 -392.40312 0 1586800 -392.40312 -392.40312 1.1547106e-05 7.6487927e-05 5.487878e-05 -9.6725388e-05 -392.40312 0 1586900 -392.40312 -392.40312 6.1254939e-06 1.1203871e-05 -1.016177e-06 8.1887881e-06 -392.40312 0 1586988 -392.40312 -392.40312 -4.0600814e-08 -3.0695685e-08 -3.1054162e-08 -6.0052596e-08 -392.40312 0 Loop time of 0.609243 on 1 procs for 711 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 = -392.402133449 -392.40311607 -392.40311607 Force two-norm initial, final = 0.348596 9.14132e-11 Force max component initial, final = 0.332272 7.24613e-11 Final line search alpha, max atom move = 1 7.24613e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50381 | 0.50381 | 0.50381 | 0.0 | 82.69 Neigh | 0.028031 | 0.028031 | 0.028031 | 0.0 | 4.60 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 3.07 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.12 Other | | 0.05784 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586988 -392.38343 -392.38343 75.346294 20.155031 18.238635 187.64522 -392.38343 0 1587000 -392.38382 -392.38382 -3.1024232 -0.41028189 3.6717251 -12.568713 -392.38382 0 1587100 -392.3839 -392.3839 -0.26795991 -0.15700811 -3.9622936 3.3154219 -392.3839 0 1587200 -392.3839 -392.3839 0.1977753 0.40497299 0.84719336 -0.65884046 -392.3839 0 1587300 -392.3839 -392.3839 0.019034348 -0.10121998 0.27075335 -0.11243032 -392.3839 0 1587400 -392.3839 -392.3839 0.018284977 0.025427356 0.022607245 0.0068203308 -392.3839 0 1587500 -392.3839 -392.3839 0.00155172 -0.00053499087 0.0018355608 0.00335459 -392.3839 0 1587600 -392.3839 -392.3839 0.00020302662 0.00013597554 0.00024453299 0.00022857134 -392.3839 0 1587700 -392.3839 -392.3839 -1.4597402e-08 2.0872347e-07 2.530369e-07 -5.0555257e-07 -392.3839 0 1587800 -392.3839 -392.3839 5.0478296e-09 -4.6049815e-09 -3.1045095e-11 1.9779515e-08 -392.3839 0 1587802 -392.3839 -392.3839 2.8855046e-09 5.9756653e-09 5.6267736e-09 -2.9459249e-09 -392.3839 0 Loop time of 0.97446 on 1 procs for 814 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 = -392.383432662 -392.383898991 -392.383898991 Force two-norm initial, final = 0.238145 1.50085e-11 Force max component initial, final = 0.226461 7.21279e-12 Final line search alpha, max atom move = 1 7.21279e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81746 | 0.81746 | 0.81746 | 0.0 | 83.89 Neigh | 0.043473 | 0.043473 | 0.043473 | 0.0 | 4.46 Comm | 0.020122 | 0.020122 | 0.020122 | 0.0 | 2.06 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.08 Other | | 0.09242 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587802 -392.37415 -392.37415 36.619186 6.7760852 7.4078712 95.673603 -392.37415 0 1587900 -392.37428 -392.37428 0.092760964 -0.89023733 1.0331499 0.13537028 -392.37428 0 1588000 -392.37428 -392.37428 0.26415194 -0.5281205 0.50195524 0.81862108 -392.37428 0 1588100 -392.37428 -392.37428 0.090213097 0.032310124 0.21327948 0.025049685 -392.37428 0 1588200 -392.37428 -392.37428 -0.36938352 -0.23686276 -0.47405808 -0.39722973 -392.37428 0 1588300 -392.37428 -392.37428 -0.0093489655 -0.0069949666 -0.011903511 -0.0091484186 -392.37428 0 1588400 -392.37428 -392.37428 -4.7856598e-05 0.00016206292 -0.00070978325 0.00040415053 -392.37428 0 1588500 -392.37428 -392.37428 -5.0446251e-05 -3.1396396e-05 -9.7491702e-05 -2.2450657e-05 -392.37428 0 1588600 -392.37428 -392.37428 1.2583843e-08 8.9808809e-09 5.6415911e-09 2.3129057e-08 -392.37428 0 1588628 -392.37428 -392.37428 -8.692411e-11 -8.5220342e-10 -1.6959231e-09 2.2873542e-09 -392.37428 0 Loop time of 0.71448 on 1 procs for 826 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 = -392.374154772 -392.374282261 -392.374282261 Force two-norm initial, final = 0.121026 4.72843e-12 Force max component initial, final = 0.115482 2.76093e-12 Final line search alpha, max atom move = 1 2.76093e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60514 | 0.60514 | 0.60514 | 0.0 | 84.70 Neigh | 0.010338 | 0.010338 | 0.010338 | 0.0 | 1.45 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 2.75 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.11 Other | | 0.07844 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588628 -392.3735 -392.3735 2.5712542 2.209219 -2.1515291 7.6560727 -392.3735 0 1588700 -392.3735 -392.3735 0.093720551 -0.15113965 0.2473885 0.1849128 -392.3735 0 1588800 -392.3735 -392.3735 0.30320277 0.059896805 0.37647692 0.47323458 -392.3735 0 1588900 -392.3735 -392.3735 0.15832237 0.19378129 0.20462976 0.076556061 -392.3735 0 1589000 -392.3735 -392.3735 0.031612696 0.03716136 -0.0017670131 0.05944374 -392.3735 0 1589100 -392.3735 -392.3735 1.4047999e-05 -0.00012609087 -0.00017397858 0.00034221345 -392.3735 0 1589135 -392.3735 -392.3735 -0.00018019429 -0.00025370929 9.3944437e-06 -0.00029626804 -392.3735 0 Loop time of 0.404673 on 1 procs for 507 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 = -392.3734952 -392.373501725 -392.373501725 Force two-norm initial, final = 0.0127635 4.72014e-07 Force max component initial, final = 0.00924186 3.57633e-07 Final line search alpha, max atom move = 1 3.57633e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34398 | 0.34398 | 0.34398 | 0.0 | 85.00 Neigh | 0.0041983 | 0.0041983 | 0.0041983 | 0.0 | 1.04 Comm | 0.012502 | 0.012502 | 0.012502 | 0.0 | 3.09 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.14 Other | | 0.04331 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589135 -392.38143 -392.38143 -29.224693 2.2102849 -10.810114 -79.074249 -392.38143 0 1589200 -392.38152 -392.38152 -1.7905094 -1.5913737 0.76666519 -4.5468197 -392.38152 0 1589300 -392.38152 -392.38152 -0.42432717 -0.72391598 -0.19050976 -0.35855577 -392.38152 0 1589400 -392.38152 -392.38152 -0.078624384 -0.36083437 0.6104765 -0.48551528 -392.38152 0 1589500 -392.38152 -392.38152 0.0014169198 -0.00039551961 0.0052370595 -0.00059078038 -392.38152 0 1589600 -392.38152 -392.38152 0.00012188249 3.1563663e-05 0.00040894695 -7.4863134e-05 -392.38152 0 1589700 -392.38152 -392.38152 -2.8162719e-05 -0.00010674194 -3.1076297e-05 5.3330082e-05 -392.38152 0 1589773 -392.38152 -392.38152 -8.7770161e-08 3.4360312e-06 -2.5279421e-07 -3.4465475e-06 -392.38152 0 Loop time of 0.620783 on 1 procs for 638 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 = -392.381428411 -392.381518709 -392.381518709 Force two-norm initial, final = 0.100367 5.90302e-09 Force max component initial, final = 0.0954533 4.16044e-09 Final line search alpha, max atom move = 1 4.16044e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53211 | 0.53211 | 0.53211 | 0.0 | 85.72 Neigh | 0.0096934 | 0.0096934 | 0.0096934 | 0.0 | 1.56 Comm | 0.015463 | 0.015463 | 0.015463 | 0.0 | 2.49 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.10 Other | | 0.06277 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589773 -392.39871 -392.39871 -68.732633 -13.251023 -20.825698 -172.12118 -392.39871 0 1589800 -392.39907 -392.39907 20.579195 34.169078 34.977416 -7.4089093 -392.39907 0 1589900 -392.3991 -392.3991 6.070246 3.3787856 8.5527814 6.2791711 -392.3991 0 1590000 -392.39911 -392.39911 0.23487867 0.17995115 0.41265597 0.1120289 -392.39911 0 1590100 -392.39911 -392.39911 0.0051009599 0.0045986492 0.0052752742 0.0054289563 -392.39911 0 1590200 -392.39911 -392.39911 0.00072187191 -0.0067779429 -0.0014083069 0.010351866 -392.39911 0 1590300 -392.39911 -392.39911 7.3787203e-06 4.7007398e-05 5.6461314e-05 -8.1332551e-05 -392.39911 0 1590359 -392.39911 -392.39911 -6.473847e-06 4.1463466e-05 -4.0706371e-06 -5.681437e-05 -392.39911 0 Loop time of 0.629383 on 1 procs for 586 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 = -392.398709 -392.399106829 -392.399106829 Force two-norm initial, final = 0.217847 8.71552e-08 Force max component initial, final = 0.207761 6.85775e-08 Final line search alpha, max atom move = 1 6.85775e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54117 | 0.54117 | 0.54117 | 0.0 | 85.98 Neigh | 0.022484 | 0.022484 | 0.022484 | 0.0 | 3.57 Comm | 0.015847 | 0.015847 | 0.015847 | 0.0 | 2.52 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.10 Other | | 0.04914 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13111 ave 13111 max 13111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13111 Ave neighs/atom = 113.026 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590359 -392.42622 -392.42622 -102.3022 -12.418027 -32.640107 -261.84847 -392.42622 0 1590400 -392.42709 -392.42709 -8.71815 -7.6257079 0.22296362 -18.751706 -392.42709 0 1590500 -392.42712 -392.42712 1.3749732 -0.3009591 1.5772749 2.8486039 -392.42712 0 1590600 -392.42712 -392.42712 -0.40054326 -0.51020263 -0.68853863 -0.0028885192 -392.42712 0 1590700 -392.42712 -392.42712 -0.54590478 -0.69281012 -1.0059127 0.061008442 -392.42712 0 1590800 -392.42712 -392.42712 -0.088757198 -0.071368327 -0.023281482 -0.17162179 -392.42712 0 1590860 -392.42712 -392.42712 0.00015711371 0.00015114894 -0.00014894277 0.00046913495 -392.42712 0 Loop time of 0.457116 on 1 procs for 501 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 = -392.426218552 -392.427120026 -392.427120026 Force two-norm initial, final = 0.330688 7.05841e-07 Force max component initial, final = 0.316023 5.66187e-07 Final line search alpha, max atom move = 1 5.66187e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33389 | 0.33389 | 0.33389 | 0.0 | 73.04 Neigh | 0.038673 | 0.038673 | 0.038673 | 0.0 | 8.46 Comm | 0.013022 | 0.013022 | 0.013022 | 0.0 | 2.85 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.11 Other | | 0.07094 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13128 ave 13128 max 13128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13128 Ave neighs/atom = 113.172 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590860 -392.46422 -392.46422 -124.50191 13.75122 -44.098727 -343.15823 -392.46422 0 1590900 -392.46567 -392.46567 -0.64176421 -2.5588489 -1.618412 2.2519682 -392.46567 0 1591000 -392.46574 -392.46574 -2.2530164 -0.20114157 -3.1124318 -3.4454758 -392.46574 0 1591100 -392.46574 -392.46574 -1.4774354 -2.8316716 -0.57786306 -1.0227715 -392.46574 0 1591200 -392.46574 -392.46574 -0.50697284 -0.73081702 -1.0798227 0.28972123 -392.46574 0 1591300 -392.46574 -392.46574 -0.0021386201 0.32303942 -0.15305236 -0.17640292 -392.46574 0 1591400 -392.46574 -392.46574 0.061088315 0.055683204 0.087709258 0.039872483 -392.46574 0 1591500 -392.46574 -392.46574 8.2800186e-06 0.00027064149 0.00048510588 -0.00073090731 -392.46574 0 1591600 -392.46574 -392.46574 0.00010351559 0.00014825752 6.0367454e-05 0.00010192179 -392.46574 0 1591640 -392.46574 -392.46574 1.607624e-06 -1.9644279e-06 -1.7816918e-07 6.965469e-06 -392.46574 0 Loop time of 0.929088 on 1 procs for 780 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 = -392.464224941 -392.465744151 -392.465744151 Force two-norm initial, final = 0.433178 8.76938e-09 Force max component initial, final = 0.41407 8.40488e-09 Final line search alpha, max atom move = 1 8.40488e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79432 | 0.79432 | 0.79432 | 0.0 | 85.49 Neigh | 0.028797 | 0.028797 | 0.028797 | 0.0 | 3.10 Comm | 0.019089 | 0.019089 | 0.019089 | 0.0 | 2.05 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.08 Other | | 0.08598 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13132 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13132 Ave neighs/atom = 113.207 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591640 -392.51195 -392.51195 -135.28546 58.730244 -50.759742 -413.82687 -392.51195 0 1591700 -392.51408 -392.51408 3.705897 4.5409055 4.4894756 2.0873098 -392.51408 0 1591800 -392.51412 -392.51412 0.63222332 -1.2374425 4.9464561 -1.8123436 -392.51412 0 1591900 -392.51412 -392.51412 0.0057307038 0.095741368 -0.026584499 -0.051964758 -392.51412 0 1592000 -392.51412 -392.51412 0.001684021 0.0017117007 0.0016870452 0.0016533171 -392.51412 0 1592001 -392.51412 -392.51412 -2.3880551e-06 -8.9815046e-06 0.00023501669 -0.00023319935 -392.51412 0 Loop time of 0.556574 on 1 procs for 361 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.511950724 -392.514124059 -392.514124059 Force two-norm initial, final = 0.526173 6.27458e-07 Force max component initial, final = 0.499218 2.8346e-07 Final line search alpha, max atom move = 1 2.8346e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42367 | 0.42367 | 0.42367 | 0.0 | 76.12 Neigh | 0.056139 | 0.056139 | 0.056139 | 0.0 | 10.09 Comm | 0.027084 | 0.027084 | 0.027084 | 0.0 | 4.87 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.07 Other | | 0.04919 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13144 ave 13144 max 13144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13144 Ave neighs/atom = 113.31 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592001 -392.5679 -392.5679 -149.55523 85.188452 -51.104059 -482.75009 -392.5679 0 1592100 -392.5708 -392.5708 11.866355 -2.3083724 18.548493 19.358945 -392.5708 0 1592200 -392.57083 -392.57083 -0.72251009 -0.71246881 -0.68753172 -0.76752973 -392.57083 0 1592300 -392.57083 -392.57083 0.23499105 0.20146492 0.43490777 0.068600471 -392.57083 0 1592400 -392.57083 -392.57083 -0.094268026 0.010971858 -0.30865884 0.014882901 -392.57083 0 1592457 -392.57083 -392.57083 0.00085758715 -0.0020087282 0.0051175102 -0.00053602057 -392.57083 0 Loop time of 0.351384 on 1 procs for 456 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 = -392.567899388 -392.570829558 -392.570829558 Force two-norm initial, final = 0.615488 1.42264e-05 Force max component initial, final = 0.582209 6.1707e-06 Final line search alpha, max atom move = 1 6.1707e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26711 | 0.26711 | 0.26711 | 0.0 | 76.02 Neigh | 0.033966 | 0.033966 | 0.033966 | 0.0 | 9.67 Comm | 0.013202 | 0.013202 | 0.013202 | 0.0 | 3.76 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.13 Other | | 0.03658 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13156 Ave neighs/atom = 113.414 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592457 -392.6316 -392.6316 -186.29249 53.921263 -43.892163 -568.90658 -392.6316 0 1592500 -392.63543 -392.63543 -11.777668 -15.143047 7.1932314 -27.383189 -392.63543 0 1592600 -392.6356 -392.6356 0.60011661 2.1682882 -4.0876226 3.7196843 -392.6356 0 1592700 -392.6356 -392.6356 -0.23280469 -0.41144066 -0.93910005 0.65212664 -392.6356 0 1592800 -392.6356 -392.6356 -0.031640722 -0.036845055 0.041001054 -0.099078166 -392.6356 0 1592900 -392.6356 -392.6356 0.0037761147 0.00016307359 0.026635755 -0.015470484 -392.6356 0 1593000 -392.6356 -392.6356 0.00010280884 -9.641179e-05 -0.00012630677 0.00053114508 -392.6356 0 1593100 -392.6356 -392.6356 -3.1130616e-05 -9.7730372e-06 -2.7225763e-05 -5.6393047e-05 -392.6356 0 1593200 -392.6356 -392.6356 -2.1196928e-07 -5.5277766e-08 -1.4760078e-07 -4.3302928e-07 -392.6356 0 1593256 -392.6356 -392.6356 7.8006952e-08 5.9027149e-08 9.4566744e-08 8.0426964e-08 -392.6356 0 Loop time of 0.855971 on 1 procs for 799 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.631599784 -392.635602455 -392.635602455 Force two-norm initial, final = 0.71557 1.66574e-10 Force max component initial, final = 0.685919 1.13987e-10 Final line search alpha, max atom move = 1 1.13987e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68137 | 0.68137 | 0.68137 | 0.0 | 79.60 Neigh | 0.035106 | 0.035106 | 0.035106 | 0.0 | 4.10 Comm | 0.020836 | 0.020836 | 0.020836 | 0.0 | 2.43 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.09 Other | | 0.1178 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13164 ave 13164 max 13164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13164 Ave neighs/atom = 113.483 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593256 -392.70339 -392.70339 -212.78496 39.637975 -28.651166 -649.34168 -392.70339 0 1593300 -392.70817 -392.70817 -0.26040476 10.209014 -18.850485 7.8602569 -392.70817 0 1593400 -392.70846 -392.70846 -0.30456513 -1.2367802 2.3680138 -2.0449289 -392.70846 0 1593500 -392.70846 -392.70846 0.50526351 -0.30700372 2.013474 -0.19067973 -392.70846 0 1593600 -392.70846 -392.70846 0.45192901 0.6093699 0.27665528 0.46976185 -392.70846 0 1593700 -392.70846 -392.70846 -0.017723058 -0.10919315 0.084773635 -0.028749661 -392.70846 0 1593800 -392.70846 -392.70846 0.01617295 0.11518158 0.081125821 -0.14778855 -392.70846 0 1593900 -392.70846 -392.70846 0.13423556 0.13595985 0.165097 0.10164982 -392.70846 0 1594000 -392.70846 -392.70846 0.00035883534 -0.0005298988 0.00066626462 0.0009401402 -392.70846 0 1594020 -392.70846 -392.70846 0.0036145971 -0.0088718753 0.020837636 -0.0011219699 -392.70846 0 Loop time of 0.78789 on 1 procs for 764 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 = -392.703388726 -392.70846138 -392.70846138 Force two-norm initial, final = 0.811682 2.74265e-05 Force max component initial, final = 0.782632 2.51068e-05 Final line search alpha, max atom move = 1 2.51068e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66419 | 0.66419 | 0.66419 | 0.0 | 84.30 Neigh | 0.03107 | 0.03107 | 0.03107 | 0.0 | 3.94 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 2.41 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.10 Other | | 0.07277 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 81 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594020 -392.7823 -392.7823 -234.37656 18.694832 -10.721885 -711.10262 -392.7823 0 1594100 -392.78823 -392.78823 1.1956077 29.262522 -29.443176 3.7674767 -392.78823 0 1594200 -392.78832 -392.78832 -0.44204212 -0.20108491 0.30636363 -1.4314051 -392.78832 0 1594300 -392.78832 -392.78832 -0.011702926 0.65572388 -0.37157547 -0.31925719 -392.78832 0 1594400 -392.78832 -392.78832 0.33675994 0.42123049 0.27026556 0.31878376 -392.78832 0 1594500 -392.78832 -392.78832 0.0002934255 -0.0040666827 -0.00066548007 0.0056124393 -392.78832 0 1594600 -392.78832 -392.78832 -0.00098913182 -0.00024026038 -0.0019980451 -0.00072909 -392.78832 0 1594639 -392.78832 -392.78832 2.024905e-05 1.764588e-05 4.8299993e-05 -5.1987212e-06 -392.78832 0 Loop time of 1.01277 on 1 procs for 619 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 = -392.782297758 -392.788316911 -392.788316911 Force two-norm initial, final = 0.885774 1.02336e-07 Force max component initial, final = 0.856749 5.81698e-08 Final line search alpha, max atom move = 1 5.81698e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83755 | 0.83755 | 0.83755 | 0.0 | 82.70 Neigh | 0.058915 | 0.058915 | 0.058915 | 0.0 | 5.82 Comm | 0.030378 | 0.030378 | 0.030378 | 0.0 | 3.00 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.07 Other | | 0.08506 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 113.586 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594639 -392.86683 -392.86683 -252.27851 -22.235958 3.765208 -738.36477 -392.86683 0 1594700 -392.87323 -392.87323 7.0184934 -9.5018689 -3.1944024 33.751752 -392.87323 0 1594800 -392.87346 -392.87346 6.3201668 6.8135395 2.7490283 9.3979325 -392.87346 0 1594900 -392.87347 -392.87347 1.5357509 3.9670691 -2.1789625 2.8191459 -392.87347 0 1595000 -392.87347 -392.87347 -0.0016115068 0.005994073 -0.0068000039 -0.0040285897 -392.87347 0 1595100 -392.87347 -392.87347 -6.3971056e-07 0.00010711365 7.2945662e-05 -0.00018197844 -392.87347 0 1595200 -392.87347 -392.87347 -3.6249769e-06 -1.7119912e-06 -4.7044742e-06 -4.4584652e-06 -392.87347 0 1595287 -392.87347 -392.87347 -3.2269331e-09 -9.550319e-10 7.6621514e-09 -1.6387919e-08 -392.87347 0 Loop time of 0.749348 on 1 procs for 648 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 = -392.866828439 -392.873466682 -392.873466682 Force two-norm initial, final = 0.919837 2.18758e-11 Force max component initial, final = 0.889236 1.97404e-11 Final line search alpha, max atom move = 1 1.97404e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59029 | 0.59029 | 0.59029 | 0.0 | 78.77 Neigh | 0.082958 | 0.082958 | 0.082958 | 0.0 | 11.07 Comm | 0.017163 | 0.017163 | 0.017163 | 0.0 | 2.29 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.08 Other | | 0.05825 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595287 -392.95403 -392.95403 -245.19208 -55.266283 27.358191 -707.66815 -392.95403 0 1595300 -392.95932 -392.95932 33.600083 29.56118 40.673131 30.565937 -392.95932 0 1595400 -392.96037 -392.96037 12.090813 4.5764092 30.411181 1.2848494 -392.96037 0 1595500 -392.96038 -392.96038 0.8390397 1.908124 1.9639178 -1.3549227 -392.96038 0 1595600 -392.96039 -392.96039 -0.84293609 -1.7209734 -0.41667636 -0.39115847 -392.96039 0 1595700 -392.96039 -392.96039 -0.052882979 -0.035914732 -0.24169031 0.11895611 -392.96039 0 1595800 -392.96039 -392.96039 -0.032347543 -0.018931417 -0.053528985 -0.024582228 -392.96039 0 1595900 -392.96039 -392.96039 0.0084193664 0.044040926 -0.038811323 0.020028496 -392.96039 0 1595964 -392.96039 -392.96039 0.0059901691 0.0030005626 0.0095591403 0.0054108043 -392.96039 0 Loop time of 0.496943 on 1 procs for 677 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.954031914 -392.960386571 -392.960386571 Force two-norm initial, final = 0.885804 1.48638e-05 Force max component initial, final = 0.851906 1.15021e-05 Final line search alpha, max atom move = 1 1.15021e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40486 | 0.40486 | 0.40486 | 0.0 | 81.47 Neigh | 0.02914 | 0.02914 | 0.02914 | 0.0 | 5.86 Comm | 0.015882 | 0.015882 | 0.015882 | 0.0 | 3.20 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.13 Other | | 0.0463 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595964 -393.03765 -393.03765 -207.85151 -72.031089 63.852102 -615.37556 -393.03765 0 1596000 -393.04243 -393.04243 -29.039059 -81.40644 -9.0680036 3.357267 -393.04243 0 1596100 -393.04267 -393.04267 0.59347302 0.82726106 0.82989715 0.12326085 -393.04267 0 1596200 -393.04267 -393.04267 1.5886196 2.478975 2.3788737 -0.091989876 -393.04267 0 1596300 -393.04267 -393.04267 0.1379416 0.42689198 0.53320971 -0.5462769 -393.04267 0 1596400 -393.04267 -393.04267 0.0058482612 -0.080771027 -0.091699727 0.19001554 -393.04267 0 1596500 -393.04267 -393.04267 -0.0041815924 -0.0045968636 -0.0066392248 -0.0013086889 -393.04267 0 1596600 -393.04267 -393.04267 1.3291986e-05 0.00010980783 2.4028532e-05 -9.3960406e-05 -393.04267 0 1596700 -393.04267 -393.04267 1.0715095e-06 2.1583951e-06 7.1725513e-07 3.3887827e-07 -393.04267 0 1596800 -393.04267 -393.04267 8.5219692e-09 9.2294334e-09 -1.6485066e-08 3.282154e-08 -393.04267 0 1596809 -393.04267 -393.04267 -6.3026901e-10 -9.1566393e-11 -1.2046182e-09 -5.9462241e-10 -393.04267 0 Loop time of 0.582781 on 1 procs for 845 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 = -393.037650111 -393.042673594 -393.042673594 Force two-norm initial, final = 0.778592 3.08445e-12 Force max component initial, final = 0.74051 1.44895e-12 Final line search alpha, max atom move = 1 1.44895e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46685 | 0.46685 | 0.46685 | 0.0 | 80.11 Neigh | 0.039078 | 0.039078 | 0.039078 | 0.0 | 6.71 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 3.19 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.12 Other | | 0.05738 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13172 ave 13172 max 13172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13172 Ave neighs/atom = 113.552 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596809 -393.10922 -393.10922 -148.13895 -79.186552 111.95343 -477.18371 -393.10922 0 1596900 -393.11235 -393.11235 -6.5238041 -6.0584825 -15.993003 2.4800731 -393.11235 0 1597000 -393.1124 -393.1124 -0.16626651 -0.60724407 1.3074427 -1.1989982 -393.1124 0 1597100 -393.1124 -393.1124 -0.81196116 -0.93895034 -0.069828299 -1.4271048 -393.1124 0 1597200 -393.1124 -393.1124 -0.00053094018 -0.00060750902 -0.00045703827 -0.00052827325 -393.1124 0 1597300 -393.1124 -393.1124 4.3577316e-06 8.4170787e-07 7.5732014e-06 4.6582856e-06 -393.1124 0 1597393 -393.1124 -393.1124 1.5911466e-08 1.1816861e-08 1.3522377e-08 2.239516e-08 -393.1124 0 Loop time of 0.502789 on 1 procs for 584 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.109222977 -393.112403881 -393.112403881 Force two-norm initial, final = 0.621642 4.49802e-11 Force max component initial, final = 0.574041 2.69469e-11 Final line search alpha, max atom move = 1 2.69469e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40773 | 0.40773 | 0.40773 | 0.0 | 81.09 Neigh | 0.0367 | 0.0367 | 0.0367 | 0.0 | 7.30 Comm | 0.015303 | 0.015303 | 0.015303 | 0.0 | 3.04 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.11 Other | | 0.0424 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13170 ave 13170 max 13170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13170 Ave neighs/atom = 113.534 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597393 -393.16126 -393.16126 -82.115955 -93.181976 166.9763 -320.14219 -393.16126 0 1597400 -393.16241 -393.16241 24.142921 2.1088381 14.598153 55.721771 -393.16241 0 1597500 -393.16279 -393.16279 -0.56878173 4.8788589 -6.9670551 0.38185102 -393.16279 0 1597600 -393.1628 -393.1628 -0.4034815 -0.049795973 -0.74072804 -0.4199205 -393.1628 0 1597700 -393.1628 -393.1628 -0.11035222 -0.16861495 -0.035120761 -0.12732096 -393.1628 0 1597739 -393.1628 -393.1628 0.039432224 0.025424568 0.078276595 0.01459551 -393.1628 0 Loop time of 0.237632 on 1 procs for 346 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.161255915 -393.162795339 -393.162795339 Force two-norm initial, final = 0.464463 0.000121585 Force max component initial, final = 0.385048 9.41122e-05 Final line search alpha, max atom move = 1 9.41122e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18576 | 0.18576 | 0.18576 | 0.0 | 78.17 Neigh | 0.01855 | 0.01855 | 0.01855 | 0.0 | 7.81 Comm | 0.0086477 | 0.0086477 | 0.0086477 | 0.0 | 3.64 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.13 Other | | 0.02429 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13189 ave 13189 max 13189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13189 Ave neighs/atom = 113.698 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597739 -393.19036 -393.19036 -40.49471 -136.78684 197.56653 -182.26382 -393.19036 0 1597800 -393.19088 -393.19088 -2.9297368 -1.5311034 -17.650369 10.392262 -393.19088 0 1597900 -393.1909 -393.1909 0.0017591285 -0.25411089 -0.046306121 0.3056944 -393.1909 0 1598000 -393.1909 -393.1909 0.05419414 -0.0038351253 0.41090187 -0.24448432 -393.1909 0 1598100 -393.1909 -393.1909 -0.025878206 -0.035903947 -0.023002192 -0.018728479 -393.1909 0 1598200 -393.1909 -393.1909 -0.0037450664 -0.003833954 -0.0070442882 -0.00035695707 -393.1909 0 1598300 -393.1909 -393.1909 -3.0035482e-07 -0.00011487087 -0.00013432037 0.00024829018 -393.1909 0 1598400 -393.1909 -393.1909 4.9166444e-06 1.7392684e-06 2.5226645e-06 1.0488e-05 -393.1909 0 1598500 -393.1909 -393.1909 -3.9597245e-09 -7.5810813e-09 -5.3524281e-09 1.0543358e-09 -393.1909 0 1598536 -393.1909 -393.1909 1.4137283e-08 4.5634859e-09 4.6701638e-08 -8.8532756e-09 -393.1909 0 Loop time of 0.944837 on 1 procs for 797 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 = -393.190362443 -393.190904918 -393.190904918 Force two-norm initial, final = 0.369084 5.82643e-11 Force max component initial, final = 0.237596 5.61438e-11 Final line search alpha, max atom move = 1 5.61438e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77205 | 0.77205 | 0.77205 | 0.0 | 81.71 Neigh | 0.020609 | 0.020609 | 0.020609 | 0.0 | 2.18 Comm | 0.061524 | 0.061524 | 0.061524 | 0.0 | 6.51 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.07 Other | | 0.08979 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 59 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598536 -393.19808 -393.19808 -12.489889 -188.17814 202.69616 -51.987683 -393.19808 0 1598600 -393.19821 -393.19821 -0.088315884 0.074047259 1.2060527 -1.5450477 -393.19821 0 1598700 -393.19821 -393.19821 0.10329558 0.4264704 0.61076331 -0.72734699 -393.19821 0 1598800 -393.19821 -393.19821 -0.0038073031 0.14780941 -0.082459512 -0.07677181 -393.19821 0 1598900 -393.19821 -393.19821 -0.049433104 -0.076126123 -0.09795976 0.025786572 -393.19821 0 1599000 -393.19821 -393.19821 -0.026548114 -0.03183998 -0.026414299 -0.021390062 -393.19821 0 1599100 -393.19821 -393.19821 -0.016345774 -0.014613183 -0.022796863 -0.011627274 -393.19821 0 1599103 -393.19821 -393.19821 0.0065958473 0.0054362436 0.0079667879 0.0063845105 -393.19821 0 Loop time of 0.581842 on 1 procs for 567 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 = -393.198084058 -393.198210554 -393.198210554 Force two-norm initial, final = 0.339181 1.93301e-05 Force max component initial, final = 0.243752 9.57728e-06 Final line search alpha, max atom move = 1 9.57728e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49456 | 0.49456 | 0.49456 | 0.0 | 85.00 Neigh | 0.0053954 | 0.0053954 | 0.0053954 | 0.0 | 0.93 Comm | 0.013613 | 0.013613 | 0.013613 | 0.0 | 2.34 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.10 Other | | 0.06758 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13209 ave 13209 max 13209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13209 Ave neighs/atom = 113.871 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599103 -393.1883 -393.1883 15.221929 -229.92751 205.38277 70.210535 -393.1883 0 1599200 -393.18845 -393.18845 3.1190808 4.8478738 1.1730659 3.3363028 -393.18845 0 1599300 -393.18846 -393.18846 -0.46133515 -0.96168264 -1.2557433 0.83342046 -393.18846 0 1599400 -393.18846 -393.18846 -0.11636542 -0.050998906 0.39107408 -0.68917144 -393.18846 0 1599500 -393.18846 -393.18846 -0.045171648 -0.067326624 -0.1591316 0.09094328 -393.18846 0 1599600 -393.18846 -393.18846 -0.0083231891 -0.029782973 0.0083383533 -0.0035249472 -393.18846 0 1599660 -393.18846 -393.18846 -0.015820337 -0.019265183 -0.0080229225 -0.020172905 -393.18846 0 Loop time of 0.668088 on 1 procs for 557 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 = -393.188298074 -393.188456498 -393.188456498 Force two-norm initial, final = 0.381127 7.88426e-05 Force max component initial, final = 0.276495 2.42573e-05 Final line search alpha, max atom move = 1 2.42573e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57246 | 0.57246 | 0.57246 | 0.0 | 85.69 Neigh | 0.007865 | 0.007865 | 0.007865 | 0.0 | 1.18 Comm | 0.027108 | 0.027108 | 0.027108 | 0.0 | 4.06 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.08 Other | | 0.05999 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13208 ave 13208 max 13208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13208 Ave neighs/atom = 113.862 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599660 -393.19184 -393.19184 -8.1730701 -0.36139705 2.1692247 -26.327038 -393.19184 0 1599700 -393.19185 -393.19185 -1.2371327 -1.564959 0.098010752 -2.2444499 -393.19185 0 1599800 -393.19185 -393.19185 -0.38515019 -0.32115155 0.22479129 -1.0590903 -393.19185 0 1599900 -393.19185 -393.19185 -0.051034102 -0.086750055 -0.15654179 0.090189537 -393.19185 0 1600000 -393.19185 -393.19185 -0.019156105 0.00036025554 -0.00010403808 -0.057724532 -393.19185 0 1600100 -393.19185 -393.19185 -0.0015242066 -0.0021941812 -0.0013901526 -0.00098828579 -393.19185 0 1600200 -393.19185 -393.19185 1.7705759e-05 -1.0828765e-05 4.0762865e-05 2.3183176e-05 -393.19185 0 1600289 -393.19185 -393.19185 9.409343e-08 1.4112054e-07 9.7317896e-08 4.3841851e-08 -393.19185 0 Loop time of 0.855394 on 1 procs for 629 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 = -393.191836807 -393.191846028 -393.191846028 Force two-norm initial, final = 0.0330649 3.2387e-10 Force max component initial, final = 0.0316597 1.69703e-10 Final line search alpha, max atom move = 1 1.69703e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70275 | 0.70275 | 0.70275 | 0.0 | 82.15 Neigh | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.09 Comm | 0.013963 | 0.013963 | 0.013963 | 0.0 | 1.63 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.012848 | 0.012848 | 0.012848 | 0.0 | 1.50 Other | | 0.125 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600289 -393.16886 -393.16886 23.186046 -277.67803 200.19933 147.03684 -393.16886 0 1600300 -393.16919 -393.16919 22.010237 39.502691 -34.290271 60.81829 -393.16919 0 1600400 -393.16924 -393.16924 3.5365719 3.0860046 4.4278525 3.0958586 -393.16924 0 1600500 -393.16924 -393.16924 -0.0039617242 -0.0081785046 -0.021072714 0.017366046 -393.16924 0 1600600 -393.16924 -393.16924 7.7133988e-06 4.7118444e-05 -0.00095460755 0.0009306293 -393.16924 0 1600700 -393.16924 -393.16924 1.5034365e-05 -6.2449148e-05 0.00011184381 -4.2915698e-06 -393.16924 0 1600706 -393.16924 -393.16924 2.0207173e-06 2.0851421e-06 1.9193328e-06 2.0576771e-06 -393.16924 0 Loop time of 0.369335 on 1 procs for 417 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 = -393.168864202 -393.169240396 -393.169240396 Force two-norm initial, final = 0.450954 5.06327e-09 Force max component initial, final = 0.333919 2.50856e-09 Final line search alpha, max atom move = 1 2.50856e-09 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29297 | 0.29297 | 0.29297 | 0.0 | 79.32 Neigh | 0.008929 | 0.008929 | 0.008929 | 0.0 | 2.42 Comm | 0.009284 | 0.009284 | 0.009284 | 0.0 | 2.51 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.10 Other | | 0.05769 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600706 -393.13768 -393.13768 54.515386 -223.23421 189.00182 197.77855 -393.13768 0 1600800 -393.13826 -393.13826 -0.53898486 0.090791071 4.83478 -6.5425257 -393.13826 0 1600900 -393.13826 -393.13826 -0.36534809 -0.64328948 -0.28140919 -0.17134561 -393.13826 0 1601000 -393.13826 -393.13826 -0.049268741 -0.027099386 -0.090467532 -0.030239304 -393.13826 0 1601100 -393.13826 -393.13826 -0.0051258565 -0.01322608 0.00028148165 -0.002432971 -393.13826 0 1601200 -393.13826 -393.13826 -0.00043141966 -0.00017130531 -0.00016577953 -0.00095717415 -393.13826 0 1601300 -393.13826 -393.13826 -3.0281011e-05 4.0308959e-05 -6.6108353e-05 -6.5043638e-05 -393.13826 0 1601400 -393.13826 -393.13826 -6.3878966e-08 -6.8136828e-07 -2.8326613e-08 5.1805799e-07 -393.13826 0 1601500 -393.13826 -393.13826 3.1507405e-09 6.0833522e-09 1.5741439e-09 1.7947253e-09 -393.13826 0 1601544 -393.13826 -393.13826 5.7428189e-09 9.6682114e-09 8.4263176e-09 -8.660722e-10 -393.13826 0 Loop time of 0.535897 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.137678473 -393.13825839 -393.13825839 Force two-norm initial, final = 0.430762 1.58701e-11 Force max component initial, final = 0.268456 1.16314e-11 Final line search alpha, max atom move = 1 1.16314e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44801 | 0.44801 | 0.44801 | 0.0 | 83.60 Neigh | 0.011533 | 0.011533 | 0.011533 | 0.0 | 2.15 Comm | 0.01788 | 0.01788 | 0.01788 | 0.0 | 3.34 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.14 Other | | 0.05758 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601544 -393.10472 -393.10472 80.832552 -129.9164 168.71366 203.70039 -393.10472 0 1601600 -393.10534 -393.10534 17.445301 39.484782 3.0453642 9.8057556 -393.10534 0 1601700 -393.10535 -393.10535 0.18079526 0.14960768 0.20132406 0.19145404 -393.10535 0 1601800 -393.10535 -393.10535 -0.020297599 -0.019184994 0.010417054 -0.052124856 -393.10535 0 1601900 -393.10535 -393.10535 -0.0023524899 -0.010518146 0.0029023205 0.00055835589 -393.10535 0 1602000 -393.10535 -393.10535 -2.1735255e-06 1.3299165e-06 -1.1566478e-05 3.7159847e-06 -393.10535 0 1602100 -393.10535 -393.10535 3.0012654e-08 -2.3550328e-08 7.3224461e-08 4.0363829e-08 -393.10535 0 1602110 -393.10535 -393.10535 4.6728267e-08 5.7333889e-08 5.4361752e-08 2.8489159e-08 -393.10535 0 Loop time of 0.428862 on 1 procs for 566 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 = -393.10472062 -393.105351485 -393.105351485 Force two-norm initial, final = 0.363629 1.02773e-10 Force max component initial, final = 0.244981 6.89735e-11 Final line search alpha, max atom move = 1 6.89735e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36754 | 0.36754 | 0.36754 | 0.0 | 85.70 Neigh | 0.012903 | 0.012903 | 0.012903 | 0.0 | 3.01 Comm | 0.01174 | 0.01174 | 0.01174 | 0.0 | 2.74 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.11 Other | | 0.0361 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602110 -393.07525 -393.07525 86.986515 -59.203176 139.25119 180.91153 -393.07525 0 1602200 -393.07578 -393.07578 -0.68893354 -10.549807 4.950591 3.5324156 -393.07578 0 1602300 -393.07578 -393.07578 -0.26756708 -0.7764376 -0.0459055 0.019641871 -393.07578 0 1602394 -393.07578 -393.07578 -0.019112083 -0.023923324 -0.014575591 -0.018837334 -393.07578 0 Loop time of 0.215815 on 1 procs for 284 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.075252822 -393.075781359 -393.075781359 Force two-norm initial, final = 0.293889 4.14746e-05 Force max component initial, final = 0.217595 2.87803e-05 Final line search alpha, max atom move = 1 2.87803e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17336 | 0.17336 | 0.17336 | 0.0 | 80.33 Neigh | 0.016904 | 0.016904 | 0.016904 | 0.0 | 7.83 Comm | 0.0062757 | 0.0062757 | 0.0062757 | 0.0 | 2.91 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.13 Other | | 0.01896 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602394 -393.0523 -393.0523 69.759725 -31.323272 102.78088 137.82156 -393.0523 0 1602400 -393.05256 -393.05256 20.466178 -60.866987 64.879676 57.385847 -393.05256 0 1602500 -393.05263 -393.05263 0.40577924 0.63834192 2.4827813 -1.9037855 -393.05263 0 1602600 -393.05263 -393.05263 -0.01953431 -0.032140961 -0.029645183 0.0031832127 -393.05263 0 1602700 -393.05263 -393.05263 -0.005287926 0.0041138586 -0.016395909 -0.0035817272 -393.05263 0 1602800 -393.05263 -393.05263 -0.00059798857 -0.012042664 0.0053963588 0.0048523399 -393.05263 0 1602900 -393.05263 -393.05263 -4.7123317e-05 -7.1569567e-05 -6.924241e-05 -5.5797351e-07 -393.05263 0 1603000 -393.05263 -393.05263 -2.6306395e-09 2.2212518e-09 -4.3964039e-09 -5.7167665e-09 -393.05263 0 1603056 -393.05263 -393.05263 7.9447235e-08 5.1888853e-08 1.5324627e-07 3.3206579e-08 -393.05263 0 Loop time of 0.613567 on 1 procs for 662 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.052304601 -393.052630953 -393.052630953 Force two-norm initial, final = 0.218852 2.06795e-10 Force max component initial, final = 0.165786 1.84346e-10 Final line search alpha, max atom move = 1 1.84346e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52849 | 0.52849 | 0.52849 | 0.0 | 86.13 Neigh | 0.026439 | 0.026439 | 0.026439 | 0.0 | 4.31 Comm | 0.013806 | 0.013806 | 0.013806 | 0.0 | 2.25 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.09 Other | | 0.04413 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12963 ave 12963 max 12963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12963 Ave neighs/atom = 111.75 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603056 -393.0368 -393.0368 34.975507 -39.085834 62.136327 81.876029 -393.0368 0 1603100 -393.03692 -393.03692 -7.0352402 -18.579386 -1.6200352 -0.90629919 -393.03692 0 1603200 -393.03692 -393.03692 0.21378979 0.06242447 0.12794421 0.45100069 -393.03692 0 1603300 -393.03692 -393.03692 0.052250377 -0.02165872 0.2118076 -0.03339775 -393.03692 0 1603400 -393.03692 -393.03692 0.0019710869 7.286386e-05 0.0059143993 -7.4002308e-05 -393.03692 0 1603500 -393.03692 -393.03692 1.9600209e-06 -3.8397683e-06 -3.0938396e-06 1.2813671e-05 -393.03692 0 1603600 -393.03692 -393.03692 -4.5019038e-10 -1.3147944e-08 1.9188695e-09 9.8785039e-09 -393.03692 0 1603647 -393.03692 -393.03692 -3.6441908e-09 -2.6253393e-09 -6.2020338e-09 -2.1051994e-09 -393.03692 0 Loop time of 0.37799 on 1 procs for 591 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 = -393.036795256 -393.036920545 -393.036920545 Force two-norm initial, final = 0.137535 9.06634e-12 Force max component initial, final = 0.0984975 7.46111e-12 Final line search alpha, max atom move = 1 7.46111e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31654 | 0.31654 | 0.31654 | 0.0 | 83.74 Neigh | 0.0075717 | 0.0075717 | 0.0075717 | 0.0 | 2.00 Comm | 0.012643 | 0.012643 | 0.012643 | 0.0 | 3.34 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.14 Other | | 0.04062 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603647 -393.02864 -393.02864 7.4320565 -28.660513 22.474429 28.482254 -393.02864 0 1603700 -393.02866 -393.02866 0.54726756 0.71112264 0.26284579 0.66783425 -393.02866 0 1603800 -393.02866 -393.02866 0.24623374 0.16363142 0.61161652 -0.036546709 -393.02866 0 1603900 -393.02866 -393.02866 0.250524 0.40908436 -0.082543743 0.42503137 -393.02866 0 1604000 -393.02866 -393.02866 0.054913098 -0.56214537 0.47054053 0.25634414 -393.02866 0 1604100 -393.02866 -393.02866 0.072123548 0.12718058 0.013051989 0.076138073 -393.02866 0 1604200 -393.02866 -393.02866 0.0093569561 -0.012713088 -0.010161059 0.050945016 -393.02866 0 1604300 -393.02866 -393.02866 0.0064539406 0.0049765316 0.011923387 0.0024619028 -393.02866 0 1604357 -393.02866 -393.02866 -0.00070007156 -0.00068312644 -0.00074573368 -0.00067135455 -393.02866 0 Loop time of 0.426041 on 1 procs for 710 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 = -393.028644977 -393.028663037 -393.028663037 Force two-norm initial, final = 0.0574016 2.59025e-06 Force max component initial, final = 0.0344804 8.97153e-07 Final line search alpha, max atom move = 1 8.97153e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36451 | 0.36451 | 0.36451 | 0.0 | 85.56 Neigh | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.27 Comm | 0.014094 | 0.014094 | 0.014094 | 0.0 | 3.31 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.14 Other | | 0.04558 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604357 -393.02812 -393.02812 -6.8659209 12.589997 -14.787598 -18.400162 -393.02812 0 1604400 -393.02813 -393.02813 0.35008041 1.6998903 1.084728 -1.7343771 -393.02813 0 1604500 -393.02813 -393.02813 0.3406813 0.69112898 -0.052517302 0.38343222 -393.02813 0 1604600 -393.02813 -393.02813 -0.026234488 -0.1297967 -0.12822016 0.1793134 -393.02813 0 1604700 -393.02813 -393.02813 -0.12617576 -0.10056576 -0.05315039 -0.22481112 -393.02813 0 1604800 -393.02813 -393.02813 -0.0033152189 -0.0038294847 -0.0041628707 -0.0019533014 -393.02813 0 1604836 -393.02813 -393.02813 -0.0024263523 -0.00018646644 -0.0013072094 -0.005785381 -393.02813 0 Loop time of 0.41871 on 1 procs for 479 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 = -393.028124313 -393.028134026 -393.028134026 Force two-norm initial, final = 0.0338942 7.59398e-06 Force max component initial, final = 0.0221368 6.96028e-06 Final line search alpha, max atom move = 1 6.96028e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35107 | 0.35107 | 0.35107 | 0.0 | 83.85 Neigh | 0.0028141 | 0.0028141 | 0.0028141 | 0.0 | 0.67 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 3.75 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.10 Other | | 0.04861 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604836 -393.03535 -393.03535 -30.10428 32.320864 -53.487356 -69.146346 -393.03535 0 1604900 -393.03545 -393.03545 1.7626361 6.8698327 1.3508048 -2.9327291 -393.03545 0 1605000 -393.03545 -393.03545 0.038440648 0.046203241 0.051817688 0.017301016 -393.03545 0 1605100 -393.03545 -393.03545 0.0018444636 0.0016716611 0.0024845824 0.0013771473 -393.03545 0 1605147 -393.03545 -393.03545 -0.00056300622 -0.0080430626 0.0032658646 0.0030881793 -393.03545 0 Loop time of 0.242927 on 1 procs for 311 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 = -393.03535247 -393.03545275 -393.03545275 Force two-norm initial, final = 0.116795 1.12223e-05 Force max component initial, final = 0.0831874 9.67541e-06 Final line search alpha, max atom move = 1 9.67541e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19386 | 0.19386 | 0.19386 | 0.0 | 79.80 Neigh | 0.013987 | 0.013987 | 0.013987 | 0.0 | 5.76 Comm | 0.0085335 | 0.0085335 | 0.0085335 | 0.0 | 3.51 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.14 Other | | 0.02615 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605147 -393.05069 -393.05069 -63.228085 24.857474 -93.125755 -121.41597 -393.05069 0 1605200 -393.05097 -393.05097 2.6242685 1.8572999 9.542551 -3.5270453 -393.05097 0 1605300 -393.05098 -393.05098 0.19219762 0.71848388 -0.43724997 0.29535895 -393.05098 0 1605400 -393.05098 -393.05098 0.16970376 -0.057686053 0.23689844 0.3298989 -393.05098 0 1605500 -393.05098 -393.05098 0.0014500668 -0.020094187 0.039761568 -0.015317181 -393.05098 0 1605600 -393.05098 -393.05098 3.6347398e-05 0.00013871431 8.4473186e-05 -0.0001141453 -393.05098 0 1605700 -393.05098 -393.05098 9.83509e-07 6.0944435e-06 -5.275911e-06 2.1319944e-06 -393.05098 0 1605800 -393.05098 -393.05098 7.6789357e-08 3.0126236e-08 1.0380762e-07 9.6434219e-08 -393.05098 0 1605814 -393.05098 -393.05098 1.5800761e-09 7.1590175e-09 3.4332616e-09 -5.8520508e-09 -393.05098 0 Loop time of 0.662811 on 1 procs for 667 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 = -393.050685716 -393.050982389 -393.050982389 Force two-norm initial, final = 0.194546 1.44092e-11 Force max component initial, final = 0.146064 8.6111e-12 Final line search alpha, max atom move = 1 8.6111e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54888 | 0.54888 | 0.54888 | 0.0 | 82.81 Neigh | 0.015904 | 0.015904 | 0.015904 | 0.0 | 2.40 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 2.28 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.09 Other | | 0.08216 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605814 -393.07375 -393.07375 -78.4454 48.074565 -128.11073 -155.30003 -393.07375 0 1605900 -393.07424 -393.07424 3.4585646 5.7859545 4.4488555 0.14088392 -393.07424 0 1606000 -393.07424 -393.07424 0.25399116 1.1503016 -0.84220931 0.45388121 -393.07424 0 1606100 -393.07425 -393.07425 0.01252313 0.3765587 0.74413071 -1.08312 -393.07425 0 1606200 -393.07425 -393.07425 -0.021815117 0.0092356377 -0.018704268 -0.055976721 -393.07425 0 1606300 -393.07425 -393.07425 -0.0021950328 -0.0076213015 -0.0058963327 0.0069325359 -393.07425 0 1606400 -393.07425 -393.07425 -0.002021351 -0.0036054339 -0.00086642248 -0.0015921967 -393.07425 0 1606500 -393.07425 -393.07425 -9.009076e-05 -0.00027749717 5.7388148e-05 -5.016326e-05 -393.07425 0 1606600 -393.07425 -393.07425 -5.7789525e-10 -6.1706084e-08 7.1365706e-08 -1.1393308e-08 -393.07425 0 1606612 -393.07425 -393.07425 -2.1057846e-07 -2.6769344e-07 -1.78571e-07 -1.8547094e-07 -393.07425 0 Loop time of 0.620414 on 1 procs for 798 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 = -393.073746701 -393.074245906 -393.074245906 Force two-norm initial, final = 0.258954 4.51621e-10 Force max component initial, final = 0.186809 3.21938e-10 Final line search alpha, max atom move = 1 3.21938e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54158 | 0.54158 | 0.54158 | 0.0 | 87.29 Neigh | 0.0092056 | 0.0092056 | 0.0092056 | 0.0 | 1.48 Comm | 0.016318 | 0.016318 | 0.016318 | 0.0 | 2.63 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.11 Other | | 0.0525 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606612 -393.10203 -393.10203 -66.417822 115.54059 -155.72416 -159.06989 -393.10203 0 1606700 -393.1026 -393.1026 8.1046463 7.1566443 8.4010751 8.7562195 -393.1026 0 1606800 -393.1026 -393.1026 0.038286838 0.029677876 0.032033468 0.053149169 -393.1026 0 1606900 -393.1026 -393.1026 0.0019895931 0.0010264301 0.00083250043 0.0041098487 -393.1026 0 1606975 -393.1026 -393.1026 0.0038396525 0.002959492 0.0047152183 0.0038442473 -393.1026 0 Loop time of 0.293273 on 1 procs for 363 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 = -393.102026825 -393.102601376 -393.102601376 Force two-norm initial, final = 0.310996 8.14322e-06 Force max component initial, final = 0.191321 5.67144e-06 Final line search alpha, max atom move = 1 5.67144e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19099 | 0.19099 | 0.19099 | 0.0 | 65.12 Neigh | 0.038095 | 0.038095 | 0.038095 | 0.0 | 12.99 Comm | 0.0082328 | 0.0082328 | 0.0082328 | 0.0 | 2.81 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.11 Other | | 0.05558 | | | 18.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606975 -393.13047 -393.13047 -29.143995 213.15885 -173.97272 -126.61811 -393.13047 0 1607000 -393.13092 -393.13092 -7.3343222 3.3207357 -11.509783 -13.813919 -393.13092 0 1607100 -393.13094 -393.13094 -0.9271048 -0.42778699 -1.3826005 -0.97092689 -393.13094 0 1607200 -393.13094 -393.13094 0.058653274 0.18006265 0.17682688 -0.18092971 -393.13094 0 1607300 -393.13094 -393.13094 -0.0023133091 0.14272717 -0.0023605053 -0.14730659 -393.13094 0 1607400 -393.13094 -393.13094 -0.0046114882 -0.021862006 0.01841173 -0.010384189 -393.13094 0 1607500 -393.13094 -393.13094 -0.0035071782 0.0028257915 0.0040639332 -0.017411259 -393.13094 0 1607600 -393.13094 -393.13094 -0.0012056388 -0.0061041795 0.0035818878 -0.0010946247 -393.13094 0 1607700 -393.13094 -393.13094 -9.9833931e-07 -0.0005286837 0.00051546273 1.0225949e-05 -393.13094 0 1607792 -393.13094 -393.13094 1.3714994e-07 4.9258087e-09 1.3699895e-07 2.6952506e-07 -393.13094 0 Loop time of 0.539983 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.130472876 -393.130943938 -393.130943938 Force two-norm initial, final = 0.370251 2.88959e-09 Force max component initial, final = 0.256349 7.29296e-10 Final line search alpha, max atom move = 1 7.29296e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45251 | 0.45251 | 0.45251 | 0.0 | 83.80 Neigh | 0.011673 | 0.011673 | 0.011673 | 0.0 | 2.16 Comm | 0.017824 | 0.017824 | 0.017824 | 0.0 | 3.30 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.15 Other | | 0.05699 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607792 -393.15251 -393.15251 5.3497059 281.70028 -185.77835 -79.872817 -393.15251 0 1607800 -393.15276 -393.15276 -3.5888659 -2.5099076 -1.8019604 -6.4547298 -393.15276 0 1607900 -393.1528 -393.1528 -0.30505145 0.15011139 0.44057021 -1.505836 -393.1528 0 1608000 -393.1528 -393.1528 0.11500189 0.3083433 -0.26233885 0.29900122 -393.1528 0 1608100 -393.1528 -393.1528 0.12850743 0.070247715 0.26839479 0.046879796 -393.1528 0 1608200 -393.1528 -393.1528 0.014942815 0.012105048 0.007874228 0.024849168 -393.1528 0 1608300 -393.1528 -393.1528 7.754444e-05 7.3830664e-05 6.6035473e-05 9.2767184e-05 -393.1528 0 1608400 -393.1528 -393.1528 5.1178176e-06 6.9540327e-06 4.9630865e-06 3.4363336e-06 -393.1528 0 1608457 -393.1528 -393.1528 -5.4980326e-08 -8.6524415e-08 -5.8276817e-08 -2.0139745e-08 -393.1528 0 Loop time of 0.44168 on 1 procs for 665 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.152507857 -393.152803616 -393.152803616 Force two-norm initial, final = 0.419614 1.29945e-10 Force max component initial, final = 0.338761 1.04008e-10 Final line search alpha, max atom move = 1 1.04008e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36994 | 0.36994 | 0.36994 | 0.0 | 83.76 Neigh | 0.0098066 | 0.0098066 | 0.0098066 | 0.0 | 2.22 Comm | 0.014486 | 0.014486 | 0.014486 | 0.0 | 3.28 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.04 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.13 Other | | 0.04669 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13247 ave 13247 max 13247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13247 Ave neighs/atom = 114.198 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608457 -393.16293 -393.16293 -0.28500411 240.69803 -198.11752 -43.435518 -393.16293 0 1608500 -393.16308 -393.16308 -1.0680586 -1.1848555 -0.61048212 -1.4088381 -393.16308 0 1608600 -393.16308 -393.16308 0.10517407 -0.13430288 0.31623902 0.13358608 -393.16308 0 1608700 -393.16308 -393.16308 0.47005926 0.44176671 0.37116821 0.59724285 -393.16308 0 1608800 -393.16308 -393.16308 -0.00069321421 0.098110588 0.063486334 -0.16367657 -393.16308 0 1608865 -393.16308 -393.16308 -0.0015996418 -0.010688957 0.0029225899 0.0029674418 -393.16308 0 Loop time of 0.634216 on 1 procs for 408 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.162934938 -393.163079465 -393.163079465 Force two-norm initial, final = 0.379311 2.10564e-05 Force max component initial, final = 0.289452 1.28493e-05 Final line search alpha, max atom move = 1 1.28493e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47875 | 0.47875 | 0.47875 | 0.0 | 75.49 Neigh | 0.0061946 | 0.0061946 | 0.0061946 | 0.0 | 0.98 Comm | 0.0096846 | 0.0096846 | 0.0096846 | 0.0 | 1.53 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.06 Other | | 0.1391 | | | 21.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13255 ave 13255 max 13255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13255 Ave neighs/atom = 114.267 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608865 -393.15846 -393.15846 7.2865253 194.41568 -199.78161 27.225509 -393.15846 0 1608900 -393.15855 -393.15855 0.14595372 -4.7627601 0.5933678 4.6072535 -393.15855 0 1609000 -393.15855 -393.15855 -0.3302695 -0.10124396 -0.50618206 -0.38338249 -393.15855 0 1609100 -393.15855 -393.15855 -0.036107118 -0.031794701 -0.037888599 -0.038638055 -393.15855 0 1609200 -393.15855 -393.15855 -0.182633 -0.18707018 -0.17152709 -0.18930174 -393.15855 0 1609300 -393.15855 -393.15855 0.0062561141 0.051158566 -0.020035496 -0.012354728 -393.15855 0 1609314 -393.15855 -393.15855 0.012415923 0.018619091 0.0050722424 0.013556436 -393.15855 0 Loop time of 0.400176 on 1 procs for 449 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.158455157 -393.158552641 -393.158552641 Force two-norm initial, final = 0.337271 2.96271e-05 Force max component initial, final = 0.240247 2.23841e-05 Final line search alpha, max atom move = 1 2.23841e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32696 | 0.32696 | 0.32696 | 0.0 | 81.70 Neigh | 0.0042732 | 0.0042732 | 0.0042732 | 0.0 | 1.07 Comm | 0.010211 | 0.010211 | 0.010211 | 0.0 | 2.55 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.12 Other | | 0.05817 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13239 ave 13239 max 13239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13239 Ave neighs/atom = 114.129 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609314 -393.13492 -393.13492 22.679557 140.86381 -203.08656 130.26142 -393.13492 0 1609400 -393.13533 -393.13533 1.380964 7.1838358 -1.5603204 -1.4806235 -393.13533 0 1609500 -393.13533 -393.13533 0.00031558125 0.070955288 0.035499316 -0.10550786 -393.13533 0 1609600 -393.13533 -393.13533 -0.00064010742 -0.00040517396 -0.00077473218 -0.0007404161 -393.13533 0 1609642 -393.13533 -393.13533 -0.00030202326 -0.00047532843 -0.0001042239 -0.00032651746 -393.13533 0 Loop time of 0.245384 on 1 procs for 328 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 = -393.13492383 -393.135330097 -393.135330097 Force two-norm initial, final = 0.34153 7.05528e-07 Force max component initial, final = 0.244224 5.71526e-07 Final line search alpha, max atom move = 1 5.71526e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20004 | 0.20004 | 0.20004 | 0.0 | 81.52 Neigh | 0.010308 | 0.010308 | 0.010308 | 0.0 | 4.20 Comm | 0.0082479 | 0.0082479 | 0.0082479 | 0.0 | 3.36 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.14 Other | | 0.02639 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609642 -393.08965 -393.08965 61.271038 92.610594 -184.07612 275.27864 -393.08965 0 1609700 -393.09099 -393.09099 7.7435761 10.824615 26.853036 -14.446923 -393.09099 0 1609800 -393.09102 -393.09102 -0.3857342 -0.80057337 -0.50999095 0.1533617 -393.09102 0 1609900 -393.09102 -393.09102 0.0056838026 0.052112727 0.012838044 -0.047899363 -393.09102 0 1610000 -393.09102 -393.09102 0.0023708228 0.0022413271 0.0025095026 0.0023616386 -393.09102 0 1610100 -393.09102 -393.09102 1.8764592e-07 3.6097514e-06 -2.6942126e-06 -3.5260105e-07 -393.09102 0 1610196 -393.09102 -393.09102 -8.6320143e-09 -2.2588307e-08 1.4103423e-08 -1.7411159e-08 -393.09102 0 Loop time of 0.647377 on 1 procs for 554 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 = -393.0896501 -393.091021134 -393.091021134 Force two-norm initial, final = 0.430098 3.8849e-11 Force max component initial, final = 0.331052 2.71658e-11 Final line search alpha, max atom move = 1 2.71658e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57675 | 0.57675 | 0.57675 | 0.0 | 89.09 Neigh | 0.017964 | 0.017964 | 0.017964 | 0.0 | 2.77 Comm | 0.013393 | 0.013393 | 0.013393 | 0.0 | 2.07 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.08 Other | | 0.03866 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610196 -393.0249 -393.0249 129.57945 79.738242 -142.08269 451.0828 -393.0249 0 1610200 -393.02568 -393.02568 -386.886 -732.00943 -526.25289 97.604313 -393.02568 0 1610300 -393.02797 -393.02797 -0.67325722 0.27775628 0.55714569 -2.8546736 -393.02797 0 1610400 -393.02798 -393.02798 -0.14515942 -1.5907558 0.5772347 0.57804285 -393.02798 0 1610500 -393.02798 -393.02798 -0.11942403 -0.088445735 -0.3082369 0.038410542 -393.02798 0 1610600 -393.02798 -393.02798 0.0011134663 -0.00073386496 0.0033174826 0.00075678134 -393.02798 0 1610667 -393.02798 -393.02798 0.00037336122 0.0007429041 -7.1107865e-06 0.00038429034 -393.02798 0 Loop time of 0.55295 on 1 procs for 471 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 = -393.024902082 -393.027982326 -393.027982326 Force two-norm initial, final = 0.603698 1.04286e-06 Force max component initial, final = 0.542529 8.93712e-07 Final line search alpha, max atom move = 1 8.93712e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42262 | 0.42262 | 0.42262 | 0.0 | 76.43 Neigh | 0.036078 | 0.036078 | 0.036078 | 0.0 | 6.52 Comm | 0.022475 | 0.022475 | 0.022475 | 0.0 | 4.06 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.07 Other | | 0.07127 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13199 ave 13199 max 13199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13199 Ave neighs/atom = 113.784 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610667 -392.94731 -392.94731 193.57734 73.30757 -94.684237 602.1087 -392.94731 0 1610700 -392.95195 -392.95195 16.965852 33.275043 3.8601631 13.76235 -392.95195 0 1610800 -392.95224 -392.95224 1.0244157 6.2097867 0.5229683 -3.6595079 -392.95224 0 1610900 -392.95224 -392.95224 -0.51058261 -1.4519674 -0.95540284 0.87562236 -392.95224 0 1611000 -392.95224 -392.95224 -0.0090472428 -0.034077211 -0.029312808 0.036248291 -392.95224 0 1611100 -392.95224 -392.95224 -0.0043721306 -0.0051109931 -0.004008349 -0.0039970497 -392.95224 0 1611200 -392.95224 -392.95224 -7.4719244e-05 -0.00013796072 -5.4694989e-05 -3.1502027e-05 -392.95224 0 1611300 -392.95224 -392.95224 -1.1421061e-06 1.9646744e-07 -1.905049e-06 -1.7177367e-06 -392.95224 0 1611340 -392.95224 -392.95224 6.3629435e-08 4.7050579e-08 7.3757388e-08 7.0080338e-08 -392.95224 0 Loop time of 0.456387 on 1 procs for 673 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 = -392.947314132 -392.952243251 -392.952243251 Force two-norm initial, final = 0.772418 1.47416e-10 Force max component initial, final = 0.724315 8.87666e-11 Final line search alpha, max atom move = 1 8.87666e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36314 | 0.36314 | 0.36314 | 0.0 | 79.57 Neigh | 0.031949 | 0.031949 | 0.031949 | 0.0 | 7.00 Comm | 0.01569 | 0.01569 | 0.01569 | 0.0 | 3.44 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.13 Other | | 0.04489 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611340 -392.86445 -392.86445 233.78599 55.733833 -53.030319 698.65447 -392.86445 0 1611400 -392.87056 -392.87056 0.53346109 2.3176487 -3.5077126 2.7904472 -392.87056 0 1611500 -392.87067 -392.87067 2.6027256 1.9576158 1.676658 4.1739029 -392.87067 0 1611600 -392.87067 -392.87067 0.72663777 0.60064682 1.4212433 0.15802322 -392.87067 0 1611700 -392.87067 -392.87067 1.7923922 1.5970297 2.1311158 1.6490312 -392.87067 0 1611800 -392.87067 -392.87067 0.18028422 -0.53435728 0.64711225 0.4280977 -392.87067 0 1611900 -392.87067 -392.87067 0.010130815 0.023826459 0.010115774 -0.0035497877 -392.87067 0 1612000 -392.87067 -392.87067 0.034607151 0.098213269 -0.055867421 0.061475607 -392.87067 0 1612100 -392.87067 -392.87067 1.2438024e-05 -8.507554e-05 8.9146887e-05 3.3242725e-05 -392.87067 0 1612107 -392.87067 -392.87067 -3.6128417e-05 -0.0002646618 0.0017785777 -0.0016223012 -392.87067 0 Loop time of 0.499323 on 1 procs for 767 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 = -392.864451249 -392.870673206 -392.870673206 Force two-norm initial, final = 0.883408 2.92316e-06 Force max component initial, final = 0.840704 2.14116e-06 Final line search alpha, max atom move = 1 2.14116e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4047 | 0.4047 | 0.4047 | 0.0 | 81.05 Neigh | 0.02671 | 0.02671 | 0.02671 | 0.0 | 5.35 Comm | 0.016959 | 0.016959 | 0.016959 | 0.0 | 3.40 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.13 Other | | 0.0502 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612107 -392.7823 -392.7823 246.18738 21.748944 -22.374111 739.18729 -392.7823 0 1612200 -392.78898 -392.78898 -4.6087669 12.707834 -26.583742 0.049607972 -392.78898 0 1612300 -392.78899 -392.78899 0.65017866 0.29368882 1.3563382 0.300509 -392.78899 0 1612400 -392.789 -392.789 0.077705443 0.3231397 0.59518065 -0.68520402 -392.789 0 1612479 -392.789 -392.789 -0.04287875 -0.039570098 -0.051227267 -0.037838885 -392.789 0 Loop time of 0.297628 on 1 procs for 372 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 = -392.782300734 -392.78899534 -392.78899534 Force two-norm initial, final = 0.928712 9.75418e-05 Force max component initial, final = 0.889801 6.16916e-05 Final line search alpha, max atom move = 1 6.16916e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22401 | 0.22401 | 0.22401 | 0.0 | 75.26 Neigh | 0.030143 | 0.030143 | 0.030143 | 0.0 | 10.13 Comm | 0.0096684 | 0.0096684 | 0.0096684 | 0.0 | 3.25 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.11 Other | | 0.03341 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612479 -392.70455 -392.70455 233.46437 -24.686941 -3.8732697 728.95331 -392.70455 0 1612500 -392.71015 -392.71015 0.362757 126.22426 -32.103501 -93.032488 -392.71015 0 1612600 -392.71089 -392.71089 -2.0028409 3.8496494 -1.8218032 -8.0363689 -392.71089 0 1612700 -392.7109 -392.7109 0.43873018 0.33651878 0.54536026 0.43431152 -392.7109 0 1612800 -392.71091 -392.71091 -0.0086074354 -0.28997774 -0.05577834 0.31993377 -392.71091 0 1612900 -392.71091 -392.71091 -0.0025276427 -0.020390049 0.0038152393 0.0089918811 -392.71091 0 1613000 -392.71091 -392.71091 -1.5495546e-05 -3.8790871e-06 -1.1992448e-05 -3.0615102e-05 -392.71091 0 1613100 -392.71091 -392.71091 3.427849e-08 3.966331e-09 5.2925446e-09 9.3576594e-08 -392.71091 0 1613133 -392.71091 -392.71091 -2.5211255e-09 4.6445032e-10 -4.3221679e-09 -3.7056589e-09 -392.71091 0 Loop time of 0.535851 on 1 procs for 654 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 = -392.704553662 -392.710905178 -392.710905178 Force two-norm initial, final = 0.914457 7.6559e-12 Force max component initial, final = 0.877832 5.20691e-12 Final line search alpha, max atom move = 1 5.20691e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41685 | 0.41685 | 0.41685 | 0.0 | 77.79 Neigh | 0.055406 | 0.055406 | 0.055406 | 0.0 | 10.34 Comm | 0.016316 | 0.016316 | 0.016316 | 0.0 | 3.04 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.11 Other | | 0.04656 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13206 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13206 Ave neighs/atom = 113.845 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613133 -392.63305 -392.63305 217.90772 -50.937569 15.636818 689.02391 -392.63305 0 1613200 -392.63856 -392.63856 6.9561958 8.8828375 38.398798 -26.413048 -392.63856 0 1613300 -392.63866 -392.63866 -13.260262 -14.576688 -13.521733 -11.682364 -392.63866 0 1613400 -392.63867 -392.63867 -0.040085342 -0.12437987 0.092546479 -0.088422631 -392.63867 0 1613500 -392.63867 -392.63867 -0.0028471297 0.0033527821 -0.0079572272 -0.0039369441 -392.63867 0 1613504 -392.63867 -392.63867 0.0045083979 0.016387092 -0.0062283285 0.0033664307 -392.63867 0 Loop time of 0.287969 on 1 procs for 371 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 = -392.633053607 -392.638665497 -392.638665497 Force two-norm initial, final = 0.865517 3.52049e-05 Force max component initial, final = 0.830079 1.97534e-05 Final line search alpha, max atom move = 1 1.97534e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21321 | 0.21321 | 0.21321 | 0.0 | 74.04 Neigh | 0.036106 | 0.036106 | 0.036106 | 0.0 | 12.54 Comm | 0.010934 | 0.010934 | 0.010934 | 0.0 | 3.80 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.11 Other | | 0.02731 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13171 ave 13171 max 13171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13171 Ave neighs/atom = 113.543 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613504 -392.5696 -392.5696 203.69648 -53.20079 35.945665 628.34458 -392.5696 0 1613600 -392.57417 -392.57417 -3.2010379 -8.7454046 1.3973464 -2.2550555 -392.57417 0 1613700 -392.57423 -392.57423 1.4142806 2.4474431 1.5841673 0.21123127 -392.57423 0 1613800 -392.57423 -392.57423 -0.83118387 -0.40352121 -1.445209 -0.64482137 -392.57423 0 1613900 -392.57423 -392.57423 0.15609842 -0.0091102845 0.27140408 0.20600148 -392.57423 0 1614000 -392.57423 -392.57423 0.14546487 0.30343584 0.087785409 0.045173365 -392.57423 0 1614100 -392.57423 -392.57423 0.13639792 0.083372827 0.24346849 0.082352431 -392.57423 0 1614200 -392.57423 -392.57423 0.10921952 0.19790987 0.021791286 0.1079574 -392.57423 0 1614300 -392.57423 -392.57423 0.016045717 -0.0055138994 0.037795278 0.015855772 -392.57423 0 1614400 -392.57423 -392.57423 -7.8646385e-05 -0.00049574598 -0.00038159575 0.00064140257 -392.57423 0 1614494 -392.57423 -392.57423 -1.0456502e-05 -1.1970633e-05 -1.2539048e-05 -6.8598256e-06 -392.57423 0 Loop time of 0.632001 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.569596096 -392.574227733 -392.574227733 Force two-norm initial, final = 0.790539 2.43959e-08 Force max component initial, final = 0.757276 1.51165e-08 Final line search alpha, max atom move = 1 1.51165e-08 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52314 | 0.52314 | 0.52314 | 0.0 | 82.78 Neigh | 0.022265 | 0.022265 | 0.022265 | 0.0 | 3.52 Comm | 0.020971 | 0.020971 | 0.020971 | 0.0 | 3.32 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.13 Other | | 0.06462 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13131 ave 13131 max 13131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13131 Ave neighs/atom = 113.198 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614494 -392.51464 -392.51464 163.90958 -80.175771 47.190424 524.71407 -392.51464 0 1614500 -392.51695 -392.51695 -6.5971677 54.891021 -56.559094 -18.12343 -392.51695 0 1614600 -392.51791 -392.51791 1.5899117 -3.7070065 15.800915 -7.3241733 -392.51791 0 1614700 -392.51793 -392.51793 -1.0151871 0.69174568 -2.3729404 -1.3643666 -392.51793 0 1614800 -392.51793 -392.51793 -0.65051743 0.019422651 -0.61633374 -1.3546412 -392.51793 0 1614900 -392.51793 -392.51793 -0.12867521 -0.26317373 -0.75094869 0.62809677 -392.51793 0 1615000 -392.51793 -392.51793 -0.041163013 -0.023205238 -0.047140419 -0.053143384 -392.51793 0 1615100 -392.51793 -392.51793 -0.0048603481 -0.0049958689 -0.0051882743 -0.0043969012 -392.51793 0 1615200 -392.51793 -392.51793 -0.0037437481 -0.0039152666 -0.0036934262 -0.0036225516 -392.51793 0 1615240 -392.51793 -392.51793 1.2147551e-05 0.00027865191 0.00054990595 -0.0007921152 -392.51793 0 Loop time of 0.626423 on 1 procs for 746 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 = -392.514643569 -392.517929699 -392.517929699 Force two-norm initial, final = 0.667454 1.22601e-06 Force max component initial, final = 0.63262 9.54941e-07 Final line search alpha, max atom move = 1 9.54941e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4873 | 0.4873 | 0.4873 | 0.0 | 77.79 Neigh | 0.059822 | 0.059822 | 0.059822 | 0.0 | 9.55 Comm | 0.029146 | 0.029146 | 0.029146 | 0.0 | 4.65 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.10 Other | | 0.0494 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13131 ave 13131 max 13131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13131 Ave neighs/atom = 113.198 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615240 -392.46721 -392.46721 136.99987 -68.636594 49.325411 430.3108 -392.46721 0 1615300 -392.46945 -392.46945 22.203815 20.108189 -4.0993146 50.602572 -392.46945 0 1615400 -392.4695 -392.4695 -1.6522304 -2.7876333 -0.42088313 -1.7481749 -392.4695 0 1615500 -392.4695 -392.4695 -0.0037322206 0.0012105764 0.058999346 -0.071406584 -392.4695 0 1615600 -392.4695 -392.4695 -0.00014498543 -3.730655e-05 -0.0004612176 6.3567868e-05 -392.4695 0 1615700 -392.4695 -392.4695 6.2936898e-05 8.0844799e-05 6.3572115e-05 4.439378e-05 -392.4695 0 1615800 -392.4695 -392.4695 3.6865537e-06 3.2377402e-06 3.9481271e-06 3.8737937e-06 -392.4695 0 1615873 -392.4695 -392.4695 -1.8942053e-06 -2.2409567e-06 -1.9695483e-06 -1.4721109e-06 -392.4695 0 Loop time of 0.699357 on 1 procs for 633 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.467209159 -392.469500589 -392.469500589 Force two-norm initial, final = 0.550099 4.19744e-09 Force max component initial, final = 0.518962 2.7037e-09 Final line search alpha, max atom move = 1 2.7037e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62795 | 0.62795 | 0.62795 | 0.0 | 89.79 Neigh | 0.010813 | 0.010813 | 0.010813 | 0.0 | 1.55 Comm | 0.014208 | 0.014208 | 0.014208 | 0.0 | 2.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.09 Other | | 0.04565 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13125 ave 13125 max 13125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13125 Ave neighs/atom = 113.147 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615873 -392.4286 -392.4286 125.60591 -20.933481 43.858845 353.89237 -392.4286 0 1615900 -392.43007 -392.43007 14.539241 6.9647193 23.558781 13.094221 -392.43007 0 1616000 -392.43019 -392.43019 -0.61956955 1.1251581 2.1175518 -5.1014186 -392.43019 0 1616100 -392.43019 -392.43019 -0.11889053 -0.10827677 -0.2218451 -0.026549716 -392.43019 0 1616197 -392.43019 -392.43019 0.0036567896 -0.017530094 -0.0043056001 0.032806063 -392.43019 0 Loop time of 0.300773 on 1 procs for 324 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 = -392.428598959 -392.430190657 -392.430190657 Force two-norm initial, final = 0.44873 7.62563e-05 Force max component initial, final = 0.426913 3.95751e-05 Final line search alpha, max atom move = 1 3.95751e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23587 | 0.23587 | 0.23587 | 0.0 | 78.42 Neigh | 0.01597 | 0.01597 | 0.01597 | 0.0 | 5.31 Comm | 0.0076499 | 0.0076499 | 0.0076499 | 0.0 | 2.54 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.08 Other | | 0.04099 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13104 ave 13104 max 13104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13104 Ave neighs/atom = 112.966 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616197 -392.40009 -392.40009 106.43164 13.217016 32.55727 273.52063 -392.40009 0 1616200 -392.40019 -392.40019 165.63549 132.30942 115.61022 248.98683 -392.40019 0 1616300 -392.40106 -392.40106 -3.8606295 -5.9872449 -2.3349676 -3.2596761 -392.40106 0 1616400 -392.40106 -392.40106 -0.99341373 -0.3309521 -2.5814634 -0.067825697 -392.40106 0 1616500 -392.40106 -392.40106 -1.0801157 -0.67037206 -1.5146215 -1.0553536 -392.40106 0 1616600 -392.40106 -392.40106 0.81156438 2.2231135 -0.40458433 0.61616395 -392.40106 0 1616700 -392.40106 -392.40106 0.26859188 0.27967321 -0.13163031 0.65773272 -392.40106 0 1616800 -392.40106 -392.40106 0.060591009 0.11548796 0.04685596 0.019429102 -392.40106 0 1616900 -392.40106 -392.40106 0.02587903 0.16984206 0.020829999 -0.11303497 -392.40106 0 1617000 -392.40106 -392.40106 0.0013744493 0.0023517655 0.0011578236 0.00061375869 -392.40106 0 1617100 -392.40106 -392.40106 0.00070645192 0.00049625059 0.00071044804 0.00091265714 -392.40106 0 1617200 -392.40106 -392.40106 1.1391147e-06 2.3314399e-06 1.7408529e-06 -6.5494873e-07 -392.40106 0 1617292 -392.40106 -392.40106 2.851611e-08 7.7940055e-08 8.2576141e-09 -6.4933872e-10 -392.40106 0 Loop time of 0.738063 on 1 procs for 1095 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 = -392.40009173 -392.40106361 -392.40106361 Force two-norm initial, final = 0.346471 1.4842e-10 Force max component initial, final = 0.330038 9.40651e-11 Final line search alpha, max atom move = 1 9.40651e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62158 | 0.62158 | 0.62158 | 0.0 | 84.22 Neigh | 0.016291 | 0.016291 | 0.016291 | 0.0 | 2.21 Comm | 0.023471 | 0.023471 | 0.023471 | 0.0 | 3.18 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.13 Other | | 0.07555 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617292 -392.38173 -392.38173 73.953764 20.004895 17.063016 184.79338 -392.38173 0 1617300 -392.38204 -392.38204 47.902544 60.513356 58.510211 24.684066 -392.38204 0 1617400 -392.38219 -392.38219 0.34019741 0.11954364 0.23783275 0.66321583 -392.38219 0 1617500 -392.38219 -392.38219 -0.18681247 -0.44047999 0.40786577 -0.52782318 -392.38219 0 1617600 -392.38219 -392.38219 -0.05454945 -0.07571665 -0.27056656 0.18263486 -392.38219 0 1617700 -392.38219 -392.38219 0.0034101666 0.0012531251 0.012432496 -0.0034551209 -392.38219 0 1617800 -392.38219 -392.38219 0.0055747481 -0.0011164688 -0.014891732 0.032732445 -392.38219 0 1617900 -392.38219 -392.38219 5.6555089e-05 0.00028615169 -0.00021653716 0.00010005073 -392.38219 0 1618000 -392.38219 -392.38219 -1.2371781e-07 2.8927168e-05 -2.8161782e-05 -1.1365395e-06 -392.38219 0 1618032 -392.38219 -392.38219 -1.8204321e-06 -1.4221737e-06 -2.220181e-06 -1.8189415e-06 -392.38219 0 Loop time of 0.457376 on 1 procs for 740 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 = -392.381732816 -392.382186629 -392.382186629 Force two-norm initial, final = 0.234477 4.39289e-09 Force max component initial, final = 0.223024 2.67987e-09 Final line search alpha, max atom move = 1 2.67987e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3851 | 0.3851 | 0.3851 | 0.0 | 84.20 Neigh | 0.0083332 | 0.0083332 | 0.0083332 | 0.0 | 1.82 Comm | 0.015059 | 0.015059 | 0.015059 | 0.0 | 3.29 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.15 Other | | 0.04807 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13094 Ave neighs/atom = 112.879 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618032 -392.37271 -392.37271 33.251783 5.234075 2.972937 91.548337 -392.37271 0 1618100 -392.37282 -392.37282 -0.76820735 -0.3173042 -1.5238884 -0.4634295 -392.37282 0 1618200 -392.37283 -392.37283 0.169672 0.085548527 0.45187775 -0.028410267 -392.37283 0 1618300 -392.37283 -392.37283 0.0092747484 0.0059593466 -0.020338885 0.042203784 -392.37283 0 1618400 -392.37283 -392.37283 0.042309437 0.20329443 -0.18159934 0.10523322 -392.37283 0 1618500 -392.37283 -392.37283 0.00010721979 0.00024454932 4.6135072e-05 3.0974963e-05 -392.37283 0 1618514 -392.37283 -392.37283 -0.000111432 -0.00035402107 0.00027300261 -0.00025327753 -392.37283 0 Loop time of 0.635683 on 1 procs for 482 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.372708425 -392.372826164 -392.372826164 Force two-norm initial, final = 0.115503 1.0873e-06 Force max component initial, final = 0.110504 4.27352e-07 Final line search alpha, max atom move = 1 4.27352e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53947 | 0.53947 | 0.53947 | 0.0 | 84.86 Neigh | 0.032067 | 0.032067 | 0.032067 | 0.0 | 5.04 Comm | 0.011035 | 0.011035 | 0.011035 | 0.0 | 1.74 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.07 Other | | 0.05255 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618514 -392.37225 -392.37225 1.6923636 2.3250354 -2.5725339 5.3245893 -392.37225 0 1618600 -392.37225 -392.37225 -1.0331779 -1.4791719 -1.726827 0.1064652 -392.37225 0 1618700 -392.37225 -392.37225 -0.0029811403 -0.0020143086 0.011202333 -0.018131446 -392.37225 0 1618800 -392.37225 -392.37225 -5.0299466e-05 -0.0001194448 -8.4525259e-05 5.3071664e-05 -392.37225 0 1618900 -392.37225 -392.37225 8.1021444e-09 2.4270414e-06 -1.1697213e-07 -2.2857629e-06 -392.37225 0 1618943 -392.37225 -392.37225 -2.0885944e-10 1.2956618e-09 6.4118814e-10 -2.5634282e-09 -392.37225 0 Loop time of 0.502721 on 1 procs for 429 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 = -392.372245176 -392.372251173 -392.372251173 Force two-norm initial, final = 0.0108488 8.44447e-12 Force max component initial, final = 0.00642752 3.09442e-12 Final line search alpha, max atom move = 1 3.09442e-12 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45827 | 0.45827 | 0.45827 | 0.0 | 91.16 Neigh | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 0.37 Comm | 0.0095758 | 0.0095758 | 0.0095758 | 0.0 | 1.90 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.09 Other | | 0.03252 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618943 -392.38036 -392.38036 -28.176816 2.9399589 -7.4043169 -80.066091 -392.38036 0 1619000 -392.38045 -392.38045 0.72929068 -0.80616772 5.3068661 -2.3128263 -392.38045 0 1619100 -392.38045 -392.38045 0.010333904 0.12567768 -0.27284779 0.17817182 -392.38045 0 1619200 -392.38045 -392.38045 0.12806548 0.18321541 0.10904747 0.091933556 -392.38045 0 1619300 -392.38045 -392.38045 0.046522837 0.018999463 0.082723017 0.03784603 -392.38045 0 1619400 -392.38045 -392.38045 -0.0012960192 -0.0026163148 -0.00055859582 -0.00071314709 -392.38045 0 1619500 -392.38045 -392.38045 -7.6797823e-05 -3.4342094e-05 -7.2681994e-05 -0.00012336938 -392.38045 0 1619600 -392.38045 -392.38045 -8.056376e-07 -6.2772794e-07 4.6720873e-07 -2.2563936e-06 -392.38045 0 1619675 -392.38045 -392.38045 2.524212e-09 2.5329736e-08 -2.513656e-08 7.3794602e-09 -392.38045 0 Loop time of 0.558866 on 1 procs for 732 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 = -392.380359924 -392.3804517 -392.3804517 Force two-norm initial, final = 0.101145 6.12978e-11 Force max component initial, final = 0.0966513 3.05745e-11 Final line search alpha, max atom move = 1 3.05745e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48007 | 0.48007 | 0.48007 | 0.0 | 85.90 Neigh | 0.0062964 | 0.0062964 | 0.0062964 | 0.0 | 1.13 Comm | 0.016373 | 0.016373 | 0.016373 | 0.0 | 2.93 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.12 Other | | 0.05532 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13103 ave 13103 max 13103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13103 Ave neighs/atom = 112.957 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619675 -392.39777 -392.39777 -68.508987 -13.027216 -18.871812 -173.62793 -392.39777 0 1619700 -392.39814 -392.39814 3.3008932 -7.2443025 2.5476513 14.599331 -392.39814 0 1619800 -392.39818 -392.39818 -1.7866472 -6.418695 -3.7330389 4.7917923 -392.39818 0 1619900 -392.39818 -392.39818 1.4262461 1.9030488 1.8491603 0.52652919 -392.39818 0 1620000 -392.39818 -392.39818 -0.21302953 0.36473897 -0.76221334 -0.24161421 -392.39818 0 1620100 -392.39818 -392.39818 -0.031484203 0.12139547 -0.018108357 -0.19773972 -392.39818 0 1620200 -392.39818 -392.39818 -0.00016338413 -0.0002776646 -0.0007051192 0.00049263142 -392.39818 0 1620300 -392.39818 -392.39818 -2.9405598e-05 -5.850779e-05 3.7813176e-05 -6.7522179e-05 -392.39818 0 1620400 -392.39818 -392.39818 6.0256594e-07 -1.6024991e-05 -1.5617278e-05 3.3449967e-05 -392.39818 0 1620484 -392.39818 -392.39818 3.3240652e-09 3.2066361e-09 6.0565043e-10 6.159909e-09 -392.39818 0 Loop time of 1.17756 on 1 procs for 809 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 = -392.397773159 -392.398177872 -392.398177872 Force two-norm initial, final = 0.219422 1.30562e-11 Force max component initial, final = 0.209581 7.43537e-12 Final line search alpha, max atom move = 1 7.43537e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 85.17 Neigh | 0.01932 | 0.01932 | 0.01932 | 0.0 | 1.64 Comm | 0.048777 | 0.048777 | 0.048777 | 0.0 | 4.14 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.07 Other | | 0.1055 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13119 ave 13119 max 13119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13119 Ave neighs/atom = 113.095 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620484 -392.42542 -392.42542 -103.72667 -12.649166 -34.044444 -264.4864 -392.42542 0 1620500 -392.42621 -392.42621 -61.391049 -1.6590533 -146.5078 -36.006291 -392.42621 0 1620600 -392.42634 -392.42634 -0.8429867 -0.65656335 -0.88467499 -0.98772176 -392.42634 0 1620700 -392.42634 -392.42634 0.068154805 0.11023655 -0.029242764 0.12347063 -392.42634 0 1620800 -392.42634 -392.42634 -0.14456979 -0.27395048 -0.13081351 -0.02894538 -392.42634 0 1620900 -392.42634 -392.42634 -0.006703048 -0.0046634039 0.027910357 -0.043356097 -392.42634 0 1621000 -392.42634 -392.42634 -0.012107969 -0.018755946 -0.0083277564 -0.0092402045 -392.42634 0 1621100 -392.42634 -392.42634 -4.3683154e-05 -0.0004073274 9.0424171e-05 0.00018585377 -392.42634 0 1621200 -392.42634 -392.42634 -0.00010973174 -8.974777e-05 3.8632218e-05 -0.00027807967 -392.42634 0 1621300 -392.42634 -392.42634 -9.6645325e-09 3.4156345e-08 1.8150011e-08 -8.1299953e-08 -392.42634 0 1621400 -392.42634 -392.42634 8.9014273e-09 2.4544033e-08 2.8727526e-08 -2.6567277e-08 -392.42634 0 1621441 -392.42634 -392.42634 -6.1082653e-09 -1.6587321e-08 -1.5993953e-08 1.4256479e-08 -392.42634 0 Loop time of 0.899225 on 1 procs for 957 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 = -392.425424418 -392.426343544 -392.426343544 Force two-norm initial, final = 0.334152 3.74041e-11 Force max component initial, final = 0.319209 2.00149e-11 Final line search alpha, max atom move = 1 2.00149e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77096 | 0.77096 | 0.77096 | 0.0 | 85.74 Neigh | 0.03432 | 0.03432 | 0.03432 | 0.0 | 3.82 Comm | 0.022547 | 0.022547 | 0.022547 | 0.0 | 2.51 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.10 Other | | 0.07033 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13135 ave 13135 max 13135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13135 Ave neighs/atom = 113.233 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621441 -392.4636 -392.4636 -125.83238 14.029173 -45.787201 -345.7391 -392.4636 0 1621500 -392.46509 -392.46509 9.8023167 12.178085 -0.39871191 17.627577 -392.46509 0 1621600 -392.46514 -392.46514 6.2977864 3.7923974 11.122815 3.9781465 -392.46514 0 1621700 -392.46515 -392.46515 1.0349334 -0.27866556 1.0731981 2.3102675 -392.46515 0 1621800 -392.46515 -392.46515 1.0325622 1.66313 0.43250349 1.002053 -392.46515 0 1621900 -392.46515 -392.46515 -0.12658942 -0.065286167 -0.21536505 -0.099117039 -392.46515 0 1622000 -392.46515 -392.46515 -0.037510186 -0.061195388 -0.10185305 0.050517883 -392.46515 0 1622100 -392.46515 -392.46515 -0.14394994 -0.11083985 -0.10932032 -0.21168964 -392.46515 0 1622200 -392.46515 -392.46515 0.00050540511 -0.016155668 0.0071965627 0.010475321 -392.46515 0 1622300 -392.46515 -392.46515 -0.0005120263 0.00095240041 -0.0011149554 -0.0013735239 -392.46515 0 1622338 -392.46515 -392.46515 -1.1026765e-06 9.8609596e-06 -1.9218279e-05 6.0492901e-06 -392.46515 0 Loop time of 0.719165 on 1 procs for 897 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 = -392.463604379 -392.465146053 -392.465146053 Force two-norm initial, final = 0.436624 6.75568e-08 Force max component initial, final = 0.417187 2.31853e-08 Final line search alpha, max atom move = 1 2.31853e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56937 | 0.56937 | 0.56937 | 0.0 | 79.17 Neigh | 0.055981 | 0.055981 | 0.055981 | 0.0 | 7.78 Comm | 0.020008 | 0.020008 | 0.020008 | 0.0 | 2.78 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.10 Other | | 0.07291 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13143 ave 13143 max 13143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13143 Ave neighs/atom = 113.302 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622338 -392.51152 -392.51152 -136.65475 59.136948 -52.637479 -416.46371 -392.51152 0 1622400 -392.51369 -392.51369 0.19782327 4.3775601 0.9753286 -4.7594189 -392.51369 0 1622500 -392.51372 -392.51372 0.62373666 1.3971365 -0.48785619 0.96192966 -392.51372 0 1622600 -392.51372 -392.51372 0.14691493 -0.67014524 -0.29851201 1.409402 -392.51372 0 1622700 -392.51372 -392.51372 0.8542365 0.48836974 1.3969971 0.6773427 -392.51372 0 1622800 -392.51372 -392.51372 -0.0018573094 0.0023540962 0.0012163578 -0.0091423823 -392.51372 0 1622900 -392.51372 -392.51372 -9.6928017e-06 -1.7806274e-05 3.7538032e-06 -1.5025935e-05 -392.51372 0 1622915 -392.51372 -392.51372 2.2224096e-06 -8.8113962e-06 9.7135772e-06 5.7650476e-06 -392.51372 0 Loop time of 0.383953 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.511523011 -392.513723519 -392.513723519 Force two-norm initial, final = 0.529733 4.49782e-08 Force max component initial, final = 0.502401 1.17159e-08 Final line search alpha, max atom move = 1 1.17159e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31008 | 0.31008 | 0.31008 | 0.0 | 80.76 Neigh | 0.019548 | 0.019548 | 0.019548 | 0.0 | 5.09 Comm | 0.01339 | 0.01339 | 0.01339 | 0.0 | 3.49 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.13 Other | | 0.04032 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622915 -392.5677 -392.5677 -151.50457 84.388107 -52.999726 -485.90209 -392.5677 0 1623000 -392.57063 -392.57063 -1.1123709 7.8509174 -8.2687929 -2.9192373 -392.57063 0 1623100 -392.57066 -392.57066 0.38273105 1.4467599 -1.8031144 1.5045477 -392.57066 0 1623200 -392.57067 -392.57067 0.17894953 0.20117695 0.32459456 0.011077086 -392.57067 0 1623300 -392.57067 -392.57067 -0.0007483073 -0.00051617521 -0.00058413842 -0.0011446083 -392.57067 0 1623400 -392.57067 -392.57067 -0.010032683 0.001790302 -0.041017527 0.0091291744 -392.57067 0 1623500 -392.57067 -392.57067 -0.056033844 -0.038403688 -0.07032692 -0.059370923 -392.57067 0 1623600 -392.57067 -392.57067 -0.0043402045 -0.0036575332 -0.0042526432 -0.0051104371 -392.57067 0 1623700 -392.57067 -392.57067 3.6249768e-05 5.2314666e-05 1.9305262e-05 3.7129377e-05 -392.57067 0 1623800 -392.57067 -392.57067 -7.7358164e-08 -3.5843585e-07 1.0650376e-07 1.9857599e-08 -392.57067 0 1623816 -392.57067 -392.57067 1.6988151e-08 2.0998628e-08 2.9869888e-08 9.593608e-11 -392.57067 0 Loop time of 0.717332 on 1 procs for 901 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.567698235 -392.570665715 -392.570665715 Force two-norm initial, final = 0.619411 4.66927e-11 Force max component initial, final = 0.586011 3.60172e-11 Final line search alpha, max atom move = 1 3.60172e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60264 | 0.60264 | 0.60264 | 0.0 | 84.01 Neigh | 0.031837 | 0.031837 | 0.031837 | 0.0 | 4.44 Comm | 0.02049 | 0.02049 | 0.02049 | 0.0 | 2.86 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.11 Other | | 0.06145 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13151 Ave neighs/atom = 113.371 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623816 -392.63171 -392.63171 -188.44316 52.799322 -45.542212 -572.58659 -392.63171 0 1623900 -392.63569 -392.63569 18.269947 38.483969 13.188499 3.1373741 -392.63569 0 1624000 -392.63576 -392.63576 0.77937236 2.3823823 -1.1717511 1.1274858 -392.63576 0 1624100 -392.63576 -392.63576 0.0058697891 0.1580244 0.086164574 -0.2265796 -392.63576 0 1624200 -392.63576 -392.63576 0.00042792119 0.01713241 -0.16150184 0.14565319 -392.63576 0 1624300 -392.63576 -392.63576 -0.0056236748 -0.0074419845 -0.0072434649 -0.0021855749 -392.63576 0 1624400 -392.63576 -392.63576 0.00032436513 -0.0003666288 0.00024156223 0.001098162 -392.63576 0 1624500 -392.63576 -392.63576 0.00057764203 0.00039893863 0.0010639098 0.00027007767 -392.63576 0 1624600 -392.63576 -392.63576 3.2266779e-07 2.0024402e-07 1.8338029e-07 5.8437908e-07 -392.63576 0 1624674 -392.63576 -392.63576 6.4035432e-09 8.9754081e-09 4.4207008e-09 5.8145207e-09 -392.63576 0 Loop time of 1.01564 on 1 procs for 858 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 = -392.631713144 -392.635762246 -392.635762246 Force two-norm initial, final = 0.720131 1.68903e-11 Force max component initial, final = 0.690354 1.0816e-11 Final line search alpha, max atom move = 1 1.0816e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8046 | 0.8046 | 0.8046 | 0.0 | 79.22 Neigh | 0.06791 | 0.06791 | 0.06791 | 0.0 | 6.69 Comm | 0.046497 | 0.046497 | 0.046497 | 0.0 | 4.58 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.09561 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624674 -392.70389 -392.70389 -214.52889 39.080262 -29.640835 -653.02609 -392.70389 0 1624700 -392.70855 -392.70855 12.866904 104.34403 -107.79896 42.055643 -392.70855 0 1624800 -392.709 -392.709 5.0165987 -10.111814 37.089835 -11.928225 -392.709 0 1624900 -392.70901 -392.70901 -1.042405 -1.3813163 -0.24163455 -1.504264 -392.70901 0 1625000 -392.70901 -392.70901 -0.14502975 -0.024785265 -0.27107883 -0.13922516 -392.70901 0 1625022 -392.70901 -392.70901 0.0096024995 0.024542348 -0.056566066 0.060831217 -392.70901 0 Loop time of 0.514496 on 1 procs for 348 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 = -392.703892603 -392.709010091 -392.709010091 Force two-norm initial, final = 0.816237 0.000113996 Force max component initial, final = 0.787068 7.33266e-05 Final line search alpha, max atom move = 1 7.33266e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3548 | 0.3548 | 0.3548 | 0.0 | 68.96 Neigh | 0.062011 | 0.062011 | 0.062011 | 0.0 | 12.05 Comm | 0.0098262 | 0.0098262 | 0.0098262 | 0.0 | 1.91 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.06 Other | | 0.08747 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625022 -392.78319 -392.78319 -234.82699 19.515475 -10.188327 -713.80812 -392.78319 0 1625100 -392.78917 -392.78917 -3.4756918 -1.8654091 -2.6636215 -5.8980448 -392.78917 0 1625200 -392.78924 -392.78924 0.73024234 0.450737 1.795596 -0.055605979 -392.78924 0 1625300 -392.78924 -392.78924 0.09420704 0.11819692 -0.820806 0.9852302 -392.78924 0 1625400 -392.78924 -392.78924 0.24432665 0.23518916 0.27598248 0.2218083 -392.78924 0 1625500 -392.78924 -392.78924 0.016620134 -0.06535336 0.062546834 0.052666928 -392.78924 0 1625600 -392.78924 -392.78924 0.0036985922 -0.009041162 0.0087678751 0.011369063 -392.78924 0 1625700 -392.78924 -392.78924 0.0018990355 -0.0058503195 0.005306228 0.006241198 -392.78924 0 1625800 -392.78924 -392.78924 6.8560361e-07 6.6062977e-06 -2.1891431e-05 1.7341944e-05 -392.78924 0 1625900 -392.78924 -392.78924 -4.8918475e-08 -3.8951819e-08 -4.4804082e-08 -6.2999522e-08 -392.78924 0 1625990 -392.78924 -392.78924 -6.7616067e-09 2.4938084e-09 -1.0252319e-08 -1.252631e-08 -392.78924 0 Loop time of 1.37289 on 1 procs for 968 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 = -392.78319046 -392.789236301 -392.789236301 Force two-norm initial, final = 0.88913 1.98974e-11 Force max component initial, final = 0.860002 1.50943e-11 Final line search alpha, max atom move = 1 1.50943e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1289 | 1.1289 | 1.1289 | 0.0 | 82.23 Neigh | 0.074527 | 0.074527 | 0.074527 | 0.0 | 5.43 Comm | 0.023921 | 0.023921 | 0.023921 | 0.0 | 1.74 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.07 Other | | 0.1444 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13167 ave 13167 max 13167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13167 Ave neighs/atom = 113.509 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625990 -392.86809 -392.86809 -253.69457 -24.303543 4.6087708 -741.38894 -392.86809 0 1626000 -392.87362 -392.87362 -13.712126 -4.0856979 -3.2787217 -33.771958 -392.87362 0 1626100 -392.8747 -392.8747 29.116082 19.78803 38.923527 28.63669 -392.8747 0 1626200 -392.87476 -392.87476 -0.39954211 0.050483064 1.403725 -2.6528344 -392.87476 0 1626300 -392.87476 -392.87476 -0.15306359 -0.16020398 -0.82980391 0.53081713 -392.87476 0 1626400 -392.87476 -392.87476 0.0045118375 -0.00078584559 0.0060771781 0.0082441799 -392.87476 0 1626500 -392.87476 -392.87476 0.0015049024 0.001276891 0.0017617912 0.0014760249 -392.87476 0 1626600 -392.87476 -392.87476 1.7371326e-06 9.5804178e-07 3.6722204e-06 5.8113556e-07 -392.87476 0 1626700 -392.87476 -392.87476 3.0070056e-07 2.7044346e-07 3.3893768e-07 2.9272052e-07 -392.87476 0 1626708 -392.87476 -392.87476 1.2219596e-09 -7.3903406e-08 -2.7442475e-08 1.0501176e-07 -392.87476 0 Loop time of 0.947612 on 1 procs for 718 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 = -392.868088164 -392.874760768 -392.874760768 Force two-norm initial, final = 0.923663 1.71873e-10 Force max component initial, final = 0.892872 1.26493e-10 Final line search alpha, max atom move = 1 1.26493e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73184 | 0.73184 | 0.73184 | 0.0 | 77.23 Neigh | 0.037512 | 0.037512 | 0.037512 | 0.0 | 3.96 Comm | 0.048444 | 0.048444 | 0.048444 | 0.0 | 5.11 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.07 Other | | 0.129 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13175 ave 13175 max 13175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13175 Ave neighs/atom = 113.578 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626708 -392.9557 -392.9557 -244.59045 -57.282133 31.011379 -707.5006 -392.9557 0 1626800 -392.96203 -392.96203 -27.285415 -2.2469326 -38.607847 -41.001466 -392.96203 0 1626900 -392.96209 -392.96209 -0.084697603 -0.40115096 -0.2377584 0.38481656 -392.96209 0 1627000 -392.9621 -392.9621 0.15217246 0.15676066 -0.29333678 0.59309349 -392.9621 0 1627100 -392.9621 -392.9621 -0.013424198 0.065618626 -0.19842301 0.092531785 -392.9621 0 1627200 -392.9621 -392.9621 0.017652899 -0.042794157 0.071961503 0.023791351 -392.9621 0 1627300 -392.9621 -392.9621 1.5022657e-06 -1.5851127e-05 -2.8903857e-05 4.9261781e-05 -392.9621 0 1627400 -392.9621 -392.9621 1.8334745e-08 -6.3554701e-07 6.3802033e-07 5.2530917e-08 -392.9621 0 1627407 -392.9621 -392.9621 -8.4713747e-09 -1.4421625e-07 5.5701656e-08 6.3100466e-08 -392.9621 0 Loop time of 0.472195 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.955695983 -392.962095535 -392.962095535 Force two-norm initial, final = 0.886077 2.28354e-10 Force max component initial, final = 0.851697 1.73516e-10 Final line search alpha, max atom move = 1 1.73516e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36896 | 0.36896 | 0.36896 | 0.0 | 78.14 Neigh | 0.037217 | 0.037217 | 0.037217 | 0.0 | 7.88 Comm | 0.017058 | 0.017058 | 0.017058 | 0.0 | 3.61 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.13 Other | | 0.0482 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627407 -393.03971 -393.03971 -205.92145 -73.629824 71.026731 -615.16126 -393.03971 0 1627500 -393.0447 -393.0447 0.50536665 0.92925279 1.674249 -1.0874018 -393.0447 0 1627600 -393.04472 -393.04472 -0.82235025 -0.9163694 -0.49759626 -1.0530851 -393.04472 0 1627700 -393.04473 -393.04473 0.13174124 -0.20437087 0.56683636 0.032758244 -393.04473 0 1627800 -393.04473 -393.04473 -0.0036519034 0.044105714 -0.05121375 -0.0038476743 -393.04473 0 1627865 -393.04473 -393.04473 0.00031775034 0.00037246772 0.00063077671 -4.9993408e-05 -393.04473 0 Loop time of 0.437335 on 1 procs for 458 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 = -393.039710686 -393.044726299 -393.044726299 Force two-norm initial, final = 0.779499 9.75682e-07 Force max component initial, final = 0.740246 7.58705e-07 Final line search alpha, max atom move = 1 7.58705e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3355 | 0.3355 | 0.3355 | 0.0 | 76.71 Neigh | 0.038166 | 0.038166 | 0.038166 | 0.0 | 8.73 Comm | 0.031293 | 0.031293 | 0.031293 | 0.0 | 7.16 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.10 Other | | 0.03184 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13168 Ave neighs/atom = 113.517 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627865 -393.1115 -393.1115 -145.55397 -79.940236 119.78651 -476.50818 -393.1115 0 1627900 -393.11448 -393.11448 -10.183467 -14.361147 -6.7777425 -9.4115113 -393.11448 0 1628000 -393.11467 -393.11467 1.9981292 3.0912249 1.5016579 1.4015047 -393.11467 0 1628100 -393.11467 -393.11467 -0.32325514 -0.062115552 -0.41853948 -0.48911038 -393.11467 0 1628200 -393.11467 -393.11467 0.015609812 -0.11211886 0.20268199 -0.043733687 -393.11467 0 1628300 -393.11467 -393.11467 0.044059946 0.05795492 0.082696014 -0.008471096 -393.11467 0 1628400 -393.11467 -393.11467 -0.0021826661 -0.002441455 -0.0041599936 5.3450176e-05 -393.11467 0 1628500 -393.11467 -393.11467 -8.6964835e-06 -1.066037e-05 -1.5024186e-05 -4.048948e-07 -393.11467 0 1628565 -393.11467 -393.11467 9.9541117e-07 -2.0409963e-06 1.2971503e-05 -7.9442732e-06 -393.11467 0 Loop time of 0.606406 on 1 procs for 700 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 = -393.111497602 -393.114673614 -393.114673614 Force two-norm initial, final = 0.623107 1.94858e-08 Force max component initial, final = 0.573227 1.55983e-08 Final line search alpha, max atom move = 1 1.55983e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47826 | 0.47826 | 0.47826 | 0.0 | 78.87 Neigh | 0.027519 | 0.027519 | 0.027519 | 0.0 | 4.54 Comm | 0.036759 | 0.036759 | 0.036759 | 0.0 | 6.06 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.11 Other | | 0.06304 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 113.379 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628565 -393.16367 -393.16367 -83.242339 -92.456848 165.29482 -322.56499 -393.16367 0 1628600 -393.16509 -393.16509 -1.8957483 -4.1355347 16.973093 -18.524803 -393.16509 0 1628700 -393.16523 -393.16523 0.49983398 0.76759029 -0.24264624 0.97455788 -393.16523 0 1628800 -393.16523 -393.16523 0.37287888 1.0186877 0.21821965 -0.11827072 -393.16523 0 1628900 -393.16523 -393.16523 0.57618667 0.80888892 1.057683 -0.13801197 -393.16523 0 1629000 -393.16524 -393.16524 -0.16749857 -0.22689444 -0.090525034 -0.18507623 -393.16524 0 1629100 -393.16524 -393.16524 -0.00018726485 -0.0001183596 -8.1463409e-05 -0.00036197153 -393.16524 0 1629200 -393.16524 -393.16524 5.7813377e-05 7.8743655e-05 3.9369163e-05 5.5327311e-05 -393.16524 0 1629287 -393.16524 -393.16524 -4.4078918e-08 -2.7038962e-08 -6.932799e-08 -3.5869803e-08 -393.16524 0 Loop time of 0.481937 on 1 procs for 722 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 = -393.163671685 -393.165235046 -393.165235046 Force two-norm initial, final = 0.465994 2.35942e-10 Force max component initial, final = 0.387962 8.33535e-11 Final line search alpha, max atom move = 1 8.33535e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39031 | 0.39031 | 0.39031 | 0.0 | 80.99 Neigh | 0.022031 | 0.022031 | 0.022031 | 0.0 | 4.57 Comm | 0.016964 | 0.016964 | 0.016964 | 0.0 | 3.52 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.14 Other | | 0.05185 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 113.379 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629287 -393.19289 -393.19289 -41.957168 -135.6625 194.99403 -185.20303 -393.19289 0 1629300 -393.19336 -393.19336 -3.8792068 1.5748537 -2.434879 -10.777595 -393.19336 0 1629400 -393.19344 -393.19344 -0.60113371 1.0337757 -0.39756509 -2.4396117 -393.19344 0 1629500 -393.19344 -393.19344 -0.80152153 -0.024809497 -0.77161042 -1.6081447 -393.19344 0 1629600 -393.19344 -393.19344 0.87742475 0.75482897 0.05579932 1.821646 -393.19344 0 1629700 -393.19344 -393.19344 0.22852552 0.31667025 0.091589632 0.27731667 -393.19344 0 1629766 -393.19344 -393.19344 0.021705439 0.021633129 0.028187916 0.015295272 -393.19344 0 Loop time of 0.507799 on 1 procs for 479 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 = -393.19288806 -393.193443822 -393.193443822 Force two-norm initial, final = 0.368771 6.20132e-05 Force max component initial, final = 0.234502 3.38869e-05 Final line search alpha, max atom move = 1 3.38869e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38353 | 0.38353 | 0.38353 | 0.0 | 75.53 Neigh | 0.054693 | 0.054693 | 0.054693 | 0.0 | 10.77 Comm | 0.03323 | 0.03323 | 0.03323 | 0.0 | 6.54 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.09 Other | | 0.03576 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629766 -393.20081 -393.20081 -16.88363 -193.69889 199.70889 -56.660888 -393.20081 0 1629800 -393.20094 -393.20094 -2.2832099 -1.985441 -2.4315135 -2.4326751 -393.20094 0 1629900 -393.20094 -393.20094 -0.14722855 -0.051315902 -0.80930997 0.41894023 -393.20094 0 1630000 -393.20094 -393.20094 -0.1164891 0.092725498 -0.8279702 0.3857774 -393.20094 0 1630100 -393.20094 -393.20094 -0.61530836 -0.74328096 -0.50562475 -0.59701937 -393.20094 0 1630200 -393.20094 -393.20094 0.012803016 0.36377218 -0.0703193 -0.25504383 -393.20094 0 1630300 -393.20094 -393.20094 -0.084827548 -0.1052659 -0.19370165 0.044484912 -393.20094 0 1630400 -393.20094 -393.20094 -0.0078360255 -0.056206588 -0.024345074 0.057043586 -393.20094 0 1630500 -393.20094 -393.20094 0.017867012 0.015577193 0.019892355 0.018131489 -393.20094 0 1630600 -393.20094 -393.20094 0.00080110585 0.00085734071 0.00051347596 0.0010325009 -393.20094 0 1630645 -393.20094 -393.20094 3.7928671e-07 -1.8735628e-06 5.9187674e-06 -2.9073446e-06 -393.20094 0 Loop time of 0.767888 on 1 procs for 879 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.200807735 -393.200942884 -393.200942884 Force two-norm initial, final = 0.342284 8.31463e-09 Force max component initial, final = 0.240159 7.11518e-09 Final line search alpha, max atom move = 1 7.11518e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60824 | 0.60824 | 0.60824 | 0.0 | 79.21 Neigh | 0.0057952 | 0.0057952 | 0.0057952 | 0.0 | 0.75 Comm | 0.033782 | 0.033782 | 0.033782 | 0.0 | 4.40 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.12 Other | | 0.119 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13229 ave 13229 max 13229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13229 Ave neighs/atom = 114.043 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630645 -393.19131 -393.19131 14.962976 -230.51816 207.22983 68.177253 -393.19131 0 1630700 -393.19146 -393.19146 0.92633529 3.745457 -2.6113542 1.6449031 -393.19146 0 1630800 -393.19147 -393.19147 1.2637357 1.020674 1.5325723 1.2379607 -393.19147 0 1630900 -393.19147 -393.19147 -0.050065448 -0.11313882 -0.16448899 0.12743147 -393.19147 0 1631000 -393.19147 -393.19147 -0.055280085 -0.052632039 -0.055465021 -0.057743195 -393.19147 0 1631100 -393.19147 -393.19147 -2.974553e-05 0.00039323843 -0.00015381893 -0.00032865609 -393.19147 0 1631200 -393.19147 -393.19147 8.6341028e-07 -4.9162207e-07 1.8519661e-07 2.8966563e-06 -393.19147 0 1631267 -393.19147 -393.19147 -9.2193651e-08 -1.4850114e-07 -7.5296828e-08 -5.2782983e-08 -393.19147 0 Loop time of 0.563641 on 1 procs for 622 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 = -393.19131037 -393.191465837 -393.191465837 Force two-norm initial, final = 0.382501 2.15053e-10 Force max component initial, final = 0.277202 1.78642e-10 Final line search alpha, max atom move = 1 1.78642e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48948 | 0.48948 | 0.48948 | 0.0 | 86.84 Neigh | 0.0095701 | 0.0095701 | 0.0095701 | 0.0 | 1.70 Comm | 0.014933 | 0.014933 | 0.014933 | 0.0 | 2.65 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.11 Other | | 0.04893 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13233 ave 13233 max 13233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13233 Ave neighs/atom = 114.078 Neighbor list builds = 26 Dangerous builds = 15 All done Total wall time: 0:21:54 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 Created orthogonal box = (0 0 0) to (4.96023 2.86379 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61364 5.72758 7.01482 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 2 1 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -392.29058 -392.29058 2302.5109 -388.34891 -388.34891 7684.2306 -392.29058 0 100 -392.81606 -392.81606 -30.265948 -83.081062 -2.2374722 -5.4793113 -392.81606 0 200 -392.82343 -392.82343 2.3615548 -13.222999 29.829971 -9.5223074 -392.82343 0 300 -392.82431 -392.82431 51.465568 81.395869 -27.565592 100.56643 -392.82431 0 400 -392.82454 -392.82454 0.37490858 3.5349333 2.836936 -5.2471436 -392.82454 0 500 -393.06051 -393.06051 560.70414 1974.9809 -769.27762 476.40913 -393.06051 0 600 -393.14511 -393.14511 -206.77377 -148.80335 -41.718286 -429.79968 -393.14511 0 700 -393.18194 -393.18194 -4.3339306 -11.185963 -7.366424 5.5505957 -393.18194 0 800 -393.19084 -393.19084 71.608833 221.7017 36.701734 -43.576939 -393.19084 0 900 -393.19898 -393.19898 -7.9891406 44.131309 -56.116163 -11.982568 -393.19898 0 1000 -393.20351 -393.20351 -28.151008 -46.775047 -16.331145 -21.346832 -393.20351 0 1100 -393.20496 -393.20496 -41.495617 -79.877843 -7.358644 -37.250365 -393.20496 0 1200 -393.20557 -393.20557 5.7380876 6.1773104 1.652074 9.3848784 -393.20557 0 1300 -393.2058 -393.2058 4.831856 1.6598918 9.170243 3.6654333 -393.2058 0 1400 -393.20614 -393.20614 3.9456752 -3.092865 1.0816556 13.848235 -393.20614 0 1500 -393.20622 -393.20622 -3.5940256 -4.4125472 -6.0905937 -0.27893586 -393.20622 0 1600 -393.20629 -393.20629 -2.5568229 -0.83976065 -7.4082414 0.57753332 -393.20629 0 1700 -393.20631 -393.20631 -1.7388323 -2.2315882 -3.0018124 0.016903832 -393.20631 0 1800 -393.20632 -393.20632 2.7912773 0.017381111 4.708027 3.6484239 -393.20632 0 1900 -393.20636 -393.20636 8.7620506 11.154718 6.9442879 8.1871456 -393.20636 0 2000 -393.20642 -393.20642 -0.086012803 0.043450279 -0.1589779 -0.14251079 -393.20642 0 2100 -393.20642 -393.20642 -0.40246373 -0.62364524 -0.57016392 -0.013582021 -393.20642 0 2200 -393.20642 -393.20642 -0.12751925 -0.055879936 -0.10542064 -0.22125717 -393.20642 0 2300 -393.20642 -393.20642 -0.037764235 0.37028067 0.081432732 -0.5650061 -393.20642 0 2400 -393.20642 -393.20642 -0.02499617 0.32905745 -0.28114898 -0.12289698 -393.20642 0 2500 -393.20642 -393.20642 0.024213674 -0.075440857 0.13739113 0.010690749 -393.20642 0 2600 -393.20642 -393.20642 0.00032942623 -0.0013029795 0.00023225578 0.0020590024 -393.20642 0 2700 -393.20642 -393.20642 0.00033771139 0.0027672362 -0.0013941311 -0.000359971 -393.20642 0 2800 -393.20642 -393.20642 -0.00012324902 -0.00029183688 0.00022916356 -0.00030707375 -393.20642 0 2821 -393.20642 -393.20642 -0.00055904364 -0.00061627571 -0.00062830208 -0.00043255312 -393.20642 0 Loop time of 3.22084 on 1 procs for 2821 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 = -392.290576691 -393.20642345 -393.20642345 Force two-norm initial, final = 10.0287 1.20387e-06 Force max component initial, final = 9.23967 7.53616e-07 Final line search alpha, max atom move = 1 7.53616e-07 Iterations, force evaluations = 2821 5638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2042 | 2.2042 | 2.2042 | 0.0 | 68.44 Neigh | 0.59016 | 0.59016 | 0.59016 | 0.0 | 18.32 Comm | 0.18467 | 0.18467 | 0.18467 | 0.0 | 5.73 Output | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2412 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12549 ave 12549 max 12549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12549 Ave neighs/atom = 108.181 Neighbor list builds = 1021 Dangerous builds = 629 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2821 -392.27098 -392.27098 2296.5294 1414.3985 -2161.68 7636.8697 -392.27098 0 2900 -392.81021 -392.81021 -603.72718 -476.44691 -1148.022 -186.7126 -392.81021 0 3000 -393.14292 -393.14292 231.83913 271.24196 192.99546 231.27996 -393.14292 0 3100 -393.19391 -393.19391 -52.51545 719.527 -421.21734 -455.856 -393.19391 0 3200 -393.19828 -393.19828 11.925625 21.060087 1.816762 12.900026 -393.19828 0 3300 -393.19981 -393.19981 -25.003783 -33.03721 -29.443197 -12.530943 -393.19981 0 3400 -393.20009 -393.20009 -2.6809852 -3.9812207 -4.424183 0.36244798 -393.20009 0 3500 -393.20062 -393.20062 23.349153 37.326685 31.385028 1.3357466 -393.20062 0 3600 -393.20084 -393.20084 33.756803 8.95901 33.963068 58.348332 -393.20084 0 3700 -393.20093 -393.20093 -6.3123139 -5.2011289 -6.6516505 -7.0841623 -393.20093 0 3800 -393.20098 -393.20098 2.6983048 0.64914846 1.3975674 6.0481986 -393.20098 0 3900 -393.20099 -393.20099 2.1160615 1.6935817 2.2474878 2.407115 -393.20099 0 4000 -393.20101 -393.20101 0.29817744 -0.16226673 0.032675561 1.0241235 -393.20101 0 4100 -393.20102 -393.20102 -5.5804074 -7.543279 -0.43769647 -8.7602467 -393.20102 0 4200 -393.20102 -393.20102 -0.20706742 -0.34774433 -0.22415282 -0.049305127 -393.20102 0 4300 -393.20102 -393.20102 0.18950828 -0.24827389 1.1789986 -0.36219991 -393.20102 0 4400 -393.20102 -393.20102 -0.42128296 0.53583344 0.60910408 -2.4087864 -393.20102 0 4500 -393.20102 -393.20102 0.38068472 -0.094390431 1.1673726 0.069072016 -393.20102 0 4600 -393.20102 -393.20102 0.10862068 0.17733577 0.2184735 -0.06994723 -393.20102 0 4700 -393.20102 -393.20102 -0.27856748 0.24233606 0.28683195 -1.3648705 -393.20102 0 4800 -393.20102 -393.20102 -0.23817265 -0.31338176 -0.10874796 -0.29238823 -393.20102 0 4900 -393.20102 -393.20102 0.064757632 0.12859103 -0.020633723 0.086315589 -393.20102 0 5000 -393.20102 -393.20102 -0.0025896849 0.029921584 -0.0057956837 -0.031894955 -393.20102 0 5045 -393.20102 -393.20102 0.0035100663 -0.014788956 -0.018044552 0.043363707 -393.20102 0 Loop time of 2.08016 on 1 procs for 2224 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 = -392.270983336 -393.201024671 -393.201024671 Force two-norm initial, final = 10.3991 7.75565e-05 Force max component initial, final = 9.18325 5.21414e-05 Final line search alpha, max atom move = 1 5.21414e-05 Iterations, force evaluations = 2224 4443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6036 | 1.6036 | 1.6036 | 0.0 | 77.09 Neigh | 0.19751 | 0.19751 | 0.19751 | 0.0 | 9.49 Comm | 0.072043 | 0.072043 | 0.072043 | 0.0 | 3.46 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2066 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13229 ave 13229 max 13229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13229 Ave neighs/atom = 114.043 Neighbor list builds = 514 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5045 -393.20079 -393.20079 0.6321667 -33.562715 33.596582 1.8626333 -393.20079 0 5100 -393.2008 -393.2008 0.15722711 0.25194041 0.12854032 0.091200618 -393.2008 0 5200 -393.2008 -393.2008 0.03760331 0.035740814 0.037537018 0.039532098 -393.2008 0 5300 -393.2008 -393.2008 -0.0046782708 -0.010810669 -0.01170797 0.0084838271 -393.2008 0 5400 -393.2008 -393.2008 -0.0075946514 -0.0084359741 -0.0085382923 -0.0058096877 -393.2008 0 5500 -393.2008 -393.2008 7.4214565e-07 -1.4319336e-06 1.8166896e-06 1.8416809e-06 -393.2008 0 5556 -393.2008 -393.2008 1.1261387e-06 1.4662448e-06 7.8051827e-07 1.1316529e-06 -393.2008 0 Loop time of 0.57176 on 1 procs for 511 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 = -393.200794097 -393.200796716 -393.200796716 Force two-norm initial, final = 0.057195 2.52299e-09 Force max component initial, final = 0.0404005 1.76328e-09 Final line search alpha, max atom move = 1 1.76328e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50734 | 0.50734 | 0.50734 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015482 | 0.015482 | 0.015482 | 0.0 | 2.71 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.09 Other | | 0.04834 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13229 ave 13229 max 13229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13229 Ave neighs/atom = 114.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5556 -393.20012 -393.20012 1.8371197 -33.725776 33.865452 5.3716828 -393.20012 0 5600 -393.20013 -393.20013 1.0624424 1.8671395 -0.18429598 1.5044837 -393.20013 0 5700 -393.20013 -393.20013 0.044823984 0.035136942 0.06142428 0.037910732 -393.20013 0 5800 -393.20013 -393.20013 0.11440742 0.0023094041 0.11528926 0.22562361 -393.20013 0 5897 -393.20013 -393.20013 -0.00089559563 -0.00076958327 -0.00019605857 -0.001721145 -393.20013 0 Loop time of 0.237916 on 1 procs for 341 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 = -393.200122435 -393.200125365 -393.200125365 Force two-norm initial, final = 0.0579028 3.5117e-06 Force max component initial, final = 0.0407239 2.06971e-06 Final line search alpha, max atom move = 1 2.06971e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20238 | 0.20238 | 0.20238 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078974 | 0.0078974 | 0.0078974 | 0.0 | 3.32 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.14 Other | | 0.02724 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13253 ave 13253 max 13253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13253 Ave neighs/atom = 114.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5897 -393.19903 -393.19903 2.3036146 -35.25248 33.890023 8.2733011 -393.19903 0 5900 -393.19903 -393.19903 0.30597281 -1.8334172 0.53261146 2.2187242 -393.19903 0 6000 -393.19903 -393.19903 0.029793279 0.061245176 0.022303942 0.0058307184 -393.19903 0 6100 -393.19903 -393.19903 0.037100365 0.0083104965 0.046206401 0.056784196 -393.19903 0 6200 -393.19903 -393.19903 0.015353496 0.018841038 0.010811231 0.016408217 -393.19903 0 6300 -393.19903 -393.19903 -0.00033522591 -0.000404793 -0.00033158149 -0.00026930325 -393.19903 0 6400 -393.19903 -393.19903 -1.7573425e-06 -1.8803432e-06 -1.714725e-06 -1.6769594e-06 -393.19903 0 6432 -393.19903 -393.19903 2.3998076e-08 1.365807e-08 5.6281004e-08 2.0551537e-09 -393.19903 0 Loop time of 0.62139 on 1 procs for 535 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 = -393.19902509 -393.199028523 -393.199028523 Force two-norm initial, final = 0.0597363 7.24985e-11 Force max component initial, final = 0.0423919 6.7676e-11 Final line search alpha, max atom move = 1 6.7676e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55976 | 0.55976 | 0.55976 | 0.0 | 90.08 Neigh | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.15 Comm | 0.013119 | 0.013119 | 0.013119 | 0.0 | 2.11 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.09 Other | | 0.04691 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13261 ave 13261 max 13261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13261 Ave neighs/atom = 114.319 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6432 -393.19751 -393.19751 2.3988368 -37.402051 33.774038 10.824523 -393.19751 0 6500 -393.19752 -393.19752 -0.3838369 -0.59133666 0.039693659 -0.59986768 -393.19752 0 6600 -393.19752 -393.19752 -0.0099314395 -0.0070878862 -0.011183658 -0.011522774 -393.19752 0 6700 -393.19752 -393.19752 -1.4777766e-05 -0.0001370352 6.2447554e-05 3.0254345e-05 -393.19752 0 6708 -393.19752 -393.19752 -5.8931209e-05 -0.00015484488 -8.9082995e-05 6.7134247e-05 -393.19752 0 Loop time of 0.188182 on 1 procs for 276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.197513833 -393.197517909 -393.197517909 Force two-norm initial, final = 0.0621134 4.84792e-07 Force max component initial, final = 0.0449769 1.86216e-07 Final line search alpha, max atom move = 1 1.86216e-07 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15951 | 0.15951 | 0.15951 | 0.0 | 84.77 Neigh | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.33 Comm | 0.0063744 | 0.0063744 | 0.0063744 | 0.0 | 3.39 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.14 Other | | 0.02136 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13266 ave 13266 max 13266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13266 Ave neighs/atom = 114.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6708 -393.1956 -393.1956 2.7236317 -38.922775 33.68641 13.40726 -393.1956 0 6800 -393.19561 -393.19561 -0.0088300726 0.0014592764 -0.00029622713 -0.027653267 -393.19561 0 6900 -393.19561 -393.19561 -0.0012434094 -0.0029282229 -0.00062004717 -0.00018195811 -393.19561 0 6938 -393.19561 -393.19561 -0.0010644641 -0.0032000697 -0.0029889033 0.0029955806 -393.19561 0 Loop time of 0.156174 on 1 procs for 230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.19560219 -393.195607071 -393.195607071 Force two-norm initial, final = 0.0641448 6.41797e-06 Force max component initial, final = 0.0468058 3.84842e-06 Final line search alpha, max atom move = 1 3.84842e-06 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13103 | 0.13103 | 0.13103 | 0.0 | 83.90 Neigh | 0.002033 | 0.002033 | 0.002033 | 0.0 | 1.30 Comm | 0.0054283 | 0.0054283 | 0.0054283 | 0.0 | 3.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.15 Other | | 0.01742 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13266 ave 13266 max 13266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13266 Ave neighs/atom = 114.362 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6938 -393.19331 -393.19331 3.0063782 -40.334919 33.531812 15.822242 -393.19331 0 7000 -393.19331 -393.19331 -0.36941507 -0.17662832 -0.6735269 -0.25809 -393.19331 0 7100 -393.19331 -393.19331 -0.2630631 -0.11170342 -0.49104391 -0.18644198 -393.19331 0 7200 -393.19331 -393.19331 -0.046796766 -0.025998439 -0.04331447 -0.071077388 -393.19331 0 7300 -393.19331 -393.19331 -0.015173052 -0.0032772668 -0.041900584 -0.00034130356 -393.19331 0 7400 -393.19331 -393.19331 -0.00072277708 -0.00078902868 -0.00086674672 -0.00051255583 -393.19331 0 7500 -393.19331 -393.19331 -5.1044647e-06 -4.6772786e-06 -5.7118582e-06 -4.9242572e-06 -393.19331 0 7600 -393.19331 -393.19331 1.9230938e-08 1.4304301e-08 1.6077534e-08 2.7310979e-08 -393.19331 0 7648 -393.19331 -393.19331 6.4295015e-09 4.9724252e-09 1.2044854e-08 2.2712255e-09 -393.19331 0 Loop time of 0.862615 on 1 procs for 710 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.193306579 -393.193312394 -393.193312394 Force two-norm initial, final = 0.0661171 1.72168e-11 Force max component initial, final = 0.0485041 1.44837e-11 Final line search alpha, max atom move = 1 1.44837e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69718 | 0.69718 | 0.69718 | 0.0 | 80.82 Neigh | 0.0027699 | 0.0027699 | 0.0027699 | 0.0 | 0.32 Comm | 0.028346 | 0.028346 | 0.028346 | 0.0 | 3.29 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.08 Other | | 0.1335 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13266 ave 13266 max 13266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13266 Ave neighs/atom = 114.362 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7648 -393.19064 -393.19064 2.6158179 -42.974118 33.179883 17.641689 -393.19064 0 7700 -393.19065 -393.19065 -0.27298815 -0.35257527 -0.51872061 0.052331417 -393.19065 0 7800 -393.19065 -393.19065 -0.20193675 -0.40972186 -0.27028972 0.074201332 -393.19065 0 7900 -393.19065 -393.19065 -0.024418269 -0.056395421 0.0033560852 -0.02021547 -393.19065 0 8000 -393.19065 -393.19065 -0.0047967661 -0.032618293 -0.011799662 0.030027658 -393.19065 0 8100 -393.19065 -393.19065 -0.00066066689 0.00054657553 -0.0014480581 -0.0010805182 -393.19065 0 8200 -393.19065 -393.19065 -6.7191529e-07 -6.5049078e-07 -6.8111901e-07 -6.8413608e-07 -393.19065 0 8300 -393.19065 -393.19065 -1.3349363e-09 -3.9250275e-09 -2.5339763e-09 2.4541948e-09 -393.19065 0 8333 -393.19065 -393.19065 -6.3507351e-10 -6.6135272e-10 -1.0207523e-09 -2.2311545e-10 -393.19065 0 Loop time of 0.576749 on 1 procs for 685 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.190639929 -393.190646695 -393.190646695 Force two-norm initial, final = 0.0689263 2.25242e-12 Force max component initial, final = 0.051678 1.22744e-12 Final line search alpha, max atom move = 1 1.22744e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50316 | 0.50316 | 0.50316 | 0.0 | 87.24 Neigh | 0.001786 | 0.001786 | 0.001786 | 0.0 | 0.31 Comm | 0.016044 | 0.016044 | 0.016044 | 0.0 | 2.78 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.13 Other | | 0.05491 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8333 -393.18761 -393.18761 2.5211997 -44.819377 32.858695 19.524281 -393.18761 0 8400 -393.18762 -393.18762 -0.63357453 -0.28545263 -0.36862467 -1.2466463 -393.18762 0 8500 -393.18762 -393.18762 -0.09853001 -0.013073617 -0.20428461 -0.078231805 -393.18762 0 8600 -393.18762 -393.18762 -0.0023807575 -0.00084005497 -0.0051667387 -0.0011354788 -393.18762 0 8700 -393.18762 -393.18762 -0.00058034125 -0.00084060967 -0.00052462273 -0.00037579136 -393.18762 0 8800 -393.18762 -393.18762 -2.2898039e-08 -7.8941022e-08 6.9412973e-08 -5.9166067e-08 -393.18762 0 8857 -393.18762 -393.18762 1.1217517e-08 1.9684555e-08 1.1265856e-08 2.7021396e-09 -393.18762 0 Loop time of 0.485412 on 1 procs for 524 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 = -393.18761422 -393.187622001 -393.187622001 Force two-norm initial, final = 0.0711618 2.97724e-11 Force max component initial, final = 0.0538972 2.36732e-11 Final line search alpha, max atom move = 1 2.36732e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40937 | 0.40937 | 0.40937 | 0.0 | 84.33 Neigh | 0.001873 | 0.001873 | 0.001873 | 0.0 | 0.39 Comm | 0.012481 | 0.012481 | 0.012481 | 0.0 | 2.57 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.11 Other | | 0.06106 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8857 -393.18425 -393.18425 2.7690625 -45.767785 32.577939 21.497033 -393.18425 0 8900 -393.18425 -393.18425 -0.16089641 0.011648676 -0.21789776 -0.27644015 -393.18425 0 9000 -393.18425 -393.18425 0.01224063 0.093339494 -0.0083033878 -0.048314216 -393.18425 0 9100 -393.18425 -393.18425 0.0011618021 0.0032066445 5.2568549e-05 0.00022619329 -393.18425 0 9200 -393.18425 -393.18425 3.3146466e-05 0.0001019593 3.9804861e-06 -6.5003917e-06 -393.18425 0 9300 -393.18425 -393.18425 -3.5239765e-09 -1.3421196e-08 -5.856679e-09 8.7059459e-09 -393.18425 0 9309 -393.18425 -393.18425 8.4151598e-10 -1.0904223e-09 1.3060657e-10 3.4843637e-09 -393.18425 0 Loop time of 0.395853 on 1 procs for 452 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 = -393.184245949 -393.184254796 -393.184254796 Force two-norm initial, final = 0.0727209 7.10301e-12 Force max component initial, final = 0.0550379 4.19003e-12 Final line search alpha, max atom move = 1 4.19003e-12 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33509 | 0.33509 | 0.33509 | 0.0 | 84.65 Neigh | 0.0024061 | 0.0024061 | 0.0024061 | 0.0 | 0.61 Comm | 0.011106 | 0.011106 | 0.011106 | 0.0 | 2.81 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.12 Other | | 0.04665 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9309 -393.18056 -393.18056 3.3014878 -45.943706 32.336385 23.511784 -393.18056 0 9400 -393.18057 -393.18057 0.050004945 0.65202156 -0.051300383 -0.45070634 -393.18057 0 9500 -393.18057 -393.18057 0.094590504 0.036556745 0.067193557 0.18002121 -393.18057 0 9600 -393.18057 -393.18057 0.0010315119 -0.0045400858 0.0089935086 -0.0013588871 -393.18057 0 9700 -393.18057 -393.18057 -0.00013901134 -0.00061946151 7.7763074e-05 0.00012466442 -393.18057 0 9792 -393.18057 -393.18057 5.8234376e-08 3.9111727e-08 7.5811307e-08 5.9780094e-08 -393.18057 0 Loop time of 0.371132 on 1 procs for 483 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 = -393.180555502 -393.180565467 -393.180565467 Force two-norm initial, final = 0.0736943 1.59172e-10 Force max component initial, final = 0.0552496 9.1163e-11 Final line search alpha, max atom move = 1 9.1163e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3149 | 0.3149 | 0.3149 | 0.0 | 84.85 Neigh | 0.0060239 | 0.0060239 | 0.0060239 | 0.0 | 1.62 Comm | 0.011547 | 0.011547 | 0.011547 | 0.0 | 3.11 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.13 Other | | 0.03811 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 113.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9792 -393.17657 -393.17657 3.9649546 -45.46866 32.078291 25.285232 -393.17657 0 9800 -393.17658 -393.17658 -0.77836846 0.042685574 -0.38207021 -1.9957207 -393.17658 0 9900 -393.17658 -393.17658 0.13418009 0.082635164 0.34704018 -0.027135083 -393.17658 0 10000 -393.17658 -393.17658 0.057613273 0.0063865241 0.0014767057 0.16497659 -393.17658 0 10100 -393.17658 -393.17658 0.20546366 0.0052426455 0.25669576 0.35445256 -393.17658 0 10200 -393.17658 -393.17658 -0.0011353376 -0.0025403401 -0.0017266046 0.00086093187 -393.17658 0 10300 -393.17658 -393.17658 -2.4307486e-06 -5.8013474e-06 -2.281713e-06 7.9081459e-07 -393.17658 0 10400 -393.17658 -393.17658 -1.06579e-08 5.1645723e-09 3.5665293e-08 -7.2803566e-08 -393.17658 0 10428 -393.17658 -393.17658 -1.0763942e-08 -1.3506449e-07 -6.419069e-08 1.6696335e-07 -393.17658 0 Loop time of 0.598615 on 1 procs for 636 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 = -393.176566442 -393.176577429 -393.176577429 Force two-norm initial, final = 0.0740294 2.70321e-10 Force max component initial, final = 0.0546786 2.00779e-10 Final line search alpha, max atom move = 1 2.00779e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50147 | 0.50147 | 0.50147 | 0.0 | 83.77 Neigh | 0.003566 | 0.003566 | 0.003566 | 0.0 | 0.60 Comm | 0.014678 | 0.014678 | 0.014678 | 0.0 | 2.45 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.11 Other | | 0.07808 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10428 -393.1723 -393.1723 4.6714231 -44.445805 31.788797 26.671278 -393.1723 0 10500 -393.17232 -393.17232 -1.7111349 -1.6987086 -1.4383777 -1.9963186 -393.17232 0 10600 -393.17232 -393.17232 -0.00042265248 -0.018521873 0.0042836777 0.012970237 -393.17232 0 10700 -393.17232 -393.17232 -0.00016600836 -0.00063838733 0.00020710398 -6.6741724e-05 -393.17232 0 10800 -393.17232 -393.17232 9.3915475e-09 -2.6643029e-07 2.9251371e-07 2.0912289e-09 -393.17232 0 10854 -393.17232 -393.17232 -2.7437962e-10 -5.4985684e-09 1.264068e-08 -7.9652508e-09 -393.17232 0 Loop time of 0.362506 on 1 procs for 426 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 = -393.172304078 -393.17231597 -393.17231597 Force two-norm initial, final = 0.0737288 3.5626e-11 Force max component initial, final = 0.0534488 1.52006e-11 Final line search alpha, max atom move = 1 1.52006e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27468 | 0.27468 | 0.27468 | 0.0 | 75.77 Neigh | 0.017782 | 0.017782 | 0.017782 | 0.0 | 4.91 Comm | 0.0097985 | 0.0097985 | 0.0097985 | 0.0 | 2.70 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.11 Other | | 0.05976 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10854 -393.1678 -393.1678 5.5050756 -42.979586 31.493204 28.001608 -393.1678 0 10900 -393.16781 -393.16781 -0.26612832 0.23124314 -0.31755874 -0.71206934 -393.16781 0 11000 -393.16781 -393.16781 0.033728543 0.015486213 0.0061986405 0.079500776 -393.16781 0 11100 -393.16781 -393.16781 -0.055591598 -0.073786176 -0.047844555 -0.045144063 -393.16781 0 11200 -393.16781 -393.16781 0.0026843424 0.0016703233 0.0031621331 0.0032205708 -393.16781 0 11300 -393.16781 -393.16781 -2.0240121e-07 -1.6992237e-07 -2.412693e-07 -1.9601195e-07 -393.16781 0 11371 -393.16781 -393.16781 1.9941492e-09 1.1254458e-09 1.6585677e-09 3.1984343e-09 -393.16781 0 Loop time of 0.320794 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.167795415 -393.167808204 -393.167808204 Force two-norm initial, final = 0.0730765 5.69621e-12 Force max component initial, final = 0.0516859 3.84626e-12 Final line search alpha, max atom move = 1 3.84626e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27312 | 0.27312 | 0.27312 | 0.0 | 85.14 Neigh | 0.0015106 | 0.0015106 | 0.0015106 | 0.0 | 0.47 Comm | 0.010794 | 0.010794 | 0.010794 | 0.0 | 3.36 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.15 Other | | 0.03481 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11371 -393.16307 -393.16307 6.4383972 -41.134275 31.185632 29.263835 -393.16307 0 11400 -393.16308 -393.16308 -0.14667365 0.36587813 -0.31847645 -0.48742264 -393.16308 0 11500 -393.16308 -393.16308 0.03881877 0.03729591 0.026786034 0.052374367 -393.16308 0 11600 -393.16308 -393.16308 0.0088575749 -0.017775038 0.020373506 0.023974256 -393.16308 0 11700 -393.16308 -393.16308 0.0033393018 0.0017538813 0.0024686976 0.0057953264 -393.16308 0 11800 -393.16308 -393.16308 -6.5021723e-05 -3.7091522e-05 -3.333465e-05 -0.000124639 -393.16308 0 11900 -393.16308 -393.16308 -1.2829028e-08 2.4456701e-08 5.0522212e-08 -1.13466e-07 -393.16308 0 11927 -393.16308 -393.16308 -5.7254615e-09 -9.3970677e-09 -5.5815596e-09 -2.1977573e-09 -393.16308 0 Loop time of 0.347899 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.163069046 -393.16308272 -393.16308272 Force two-norm initial, final = 0.0721383 2.21559e-11 Force max component initial, final = 0.0494671 1.13015e-11 Final line search alpha, max atom move = 1 1.13015e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2959 | 0.2959 | 0.2959 | 0.0 | 85.05 Neigh | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 0.54 Comm | 0.01156 | 0.01156 | 0.01156 | 0.0 | 3.32 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.14 Other | | 0.03798 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 113.793 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11927 -393.15815 -393.15815 7.4498833 -38.982908 30.858786 30.473773 -393.15815 0 12000 -393.15817 -393.15817 -1.9134752 -1.6459339 -1.9185659 -2.1759259 -393.15817 0 12100 -393.15817 -393.15817 -0.062468951 -0.055657387 0.0067196568 -0.13846912 -393.15817 0 12114 -393.15817 -393.15817 -0.0044227991 -0.031315686 0.011343407 0.0067038818 -393.15817 0 Loop time of 0.124698 on 1 procs for 187 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 = -393.158154573 -393.158169102 -393.158169102 Force two-norm initial, final = 0.071003 4.21668e-05 Force max component initial, final = 0.0468803 3.76624e-05 Final line search alpha, max atom move = 1 3.76624e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10398 | 0.10398 | 0.10398 | 0.0 | 83.39 Neigh | 0.0024922 | 0.0024922 | 0.0024922 | 0.0 | 2.00 Comm | 0.0043175 | 0.0043175 | 0.0043175 | 0.0 | 3.46 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.03 Modify | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.14 Other | | 0.01369 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12114 -393.15308 -393.15308 8.4792681 -36.648905 30.519737 31.566972 -393.15308 0 12200 -393.1531 -393.1531 -0.23746785 0.39411679 -0.31420107 -0.79231925 -393.1531 0 12300 -393.1531 -393.1531 -0.016388677 0.036012789 0.0035471777 -0.088725998 -393.1531 0 12400 -393.1531 -393.1531 -0.00094799298 -0.0035712787 -0.0023497836 0.0030770834 -393.1531 0 12500 -393.1531 -393.1531 8.865108e-07 6.343152e-05 -6.2054259e-05 1.2822722e-06 -393.1531 0 12539 -393.1531 -393.1531 -1.3522628e-08 5.4898855e-07 -7.7393506e-08 -5.1216292e-07 -393.1531 0 Loop time of 0.326084 on 1 procs for 425 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 = -393.153082148 -393.153097491 -393.153097491 Force two-norm initial, final = 0.0697508 1.26084e-09 Force max component initial, final = 0.0440739 6.60256e-10 Final line search alpha, max atom move = 1 6.60256e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28453 | 0.28453 | 0.28453 | 0.0 | 87.26 Neigh | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.37 Comm | 0.0091796 | 0.0091796 | 0.0091796 | 0.0 | 2.82 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.12 Other | | 0.0307 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13184 Ave neighs/atom = 113.655 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12539 -393.14788 -393.14788 9.4023697 -34.123453 30.084695 32.245867 -393.14788 0 12600 -393.1479 -393.1479 -0.78862137 -0.94002355 -0.21930298 -1.2065376 -393.1479 0 12700 -393.1479 -393.1479 -0.057662638 -0.18809376 -0.29213963 0.30724547 -393.1479 0 12800 -393.1479 -393.1479 0.20840297 -0.051502458 0.11686477 0.55984659 -393.1479 0 12900 -393.1479 -393.1479 0.27838579 0.79668003 0.12922094 -0.090743602 -393.1479 0 13000 -393.1479 -393.1479 -0.00032715603 -0.00046885371 -0.0002922243 -0.00022039007 -393.1479 0 13100 -393.1479 -393.1479 8.4221016e-07 -5.5043462e-06 1.2232231e-06 6.8077537e-06 -393.1479 0 13200 -393.1479 -393.1479 2.9464532e-06 4.1523199e-06 1.9159311e-06 2.7711085e-06 -393.1479 0 13241 -393.1479 -393.1479 9.6132139e-09 -1.8135514e-08 1.795857e-08 2.9016586e-08 -393.1479 0 Loop time of 0.661361 on 1 procs for 702 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.147881952 -393.147897861 -393.147897861 Force two-norm initial, final = 0.0681244 5.11808e-11 Force max component initial, final = 0.0410372 3.48951e-11 Final line search alpha, max atom move = 1 3.48951e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57858 | 0.57858 | 0.57858 | 0.0 | 87.48 Neigh | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.27 Comm | 0.014321 | 0.014321 | 0.014321 | 0.0 | 2.17 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.09 Other | | 0.06594 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13008 ave 13008 max 13008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13008 Ave neighs/atom = 112.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13241 -393.14258 -393.14258 10.194377 -31.545952 29.609656 32.519427 -393.14258 0 13300 -393.1426 -393.1426 -1.30481 -2.8845769 -1.4806353 0.45078225 -393.1426 0 13400 -393.1426 -393.1426 0.49486711 0.40183272 1.3810402 -0.29827156 -393.1426 0 13500 -393.1426 -393.1426 0.1355646 -0.082885199 0.25189156 0.23768743 -393.1426 0 13600 -393.1426 -393.1426 -0.033439795 -0.051216277 -0.033822951 -0.015280157 -393.1426 0 13700 -393.1426 -393.1426 0.00026285786 0.00243791 -0.001639877 -9.4594296e-06 -393.1426 0 13758 -393.1426 -393.1426 0.00085597116 0.00040712404 0.0011239346 0.0010368548 -393.1426 0 Loop time of 0.326511 on 1 procs for 517 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.142582943 -393.142599202 -393.142599202 Force two-norm initial, final = 0.0662489 1.9076e-06 Force max component initial, final = 0.0391086 1.35164e-06 Final line search alpha, max atom move = 1 1.35164e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27752 | 0.27752 | 0.27752 | 0.0 | 84.99 Neigh | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.43 Comm | 0.01104 | 0.01104 | 0.01104 | 0.0 | 3.38 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.14 Other | | 0.036 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13758 -393.13721 -393.13721 10.96224 -28.931742 29.102166 32.716295 -393.13721 0 13800 -393.13723 -393.13723 -0.0924259 -0.018046374 0.07638272 -0.33561405 -393.13723 0 13900 -393.13723 -393.13723 -0.047278452 -0.0083114595 -0.059824412 -0.073699486 -393.13723 0 14000 -393.13723 -393.13723 0.033314045 0.006968031 -0.029719909 0.12269401 -393.13723 0 14061 -393.13723 -393.13723 0.030843205 0.028330378 0.031443986 0.03275525 -393.13723 0 Loop time of 0.180276 on 1 procs for 303 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.137213332 -393.137229874 -393.137229874 Force two-norm initial, final = 0.0643653 6.46086e-05 Force max component initial, final = 0.0393459 3.93922e-05 Final line search alpha, max atom move = 1 3.93922e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15309 | 0.15309 | 0.15309 | 0.0 | 84.92 Neigh | 0.0017564 | 0.0017564 | 0.0017564 | 0.0 | 0.97 Comm | 0.0059929 | 0.0059929 | 0.0059929 | 0.0 | 3.32 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.14 Other | | 0.01913 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12960 ave 12960 max 12960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12960 Ave neighs/atom = 111.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14061 -393.1318 -393.1318 11.711622 -26.301317 28.588553 32.847629 -393.1318 0 14100 -393.13182 -393.13182 1.6260139 2.900853 0.20460438 1.7725845 -393.13182 0 14200 -393.13182 -393.13182 0.34002054 0.5984528 0.034003995 0.38760482 -393.13182 0 14300 -393.13182 -393.13182 0.055403635 0.078122001 -0.0014978533 0.089586757 -393.13182 0 14400 -393.13182 -393.13182 0.13159759 0.12591565 0.21173915 0.057137962 -393.13182 0 14500 -393.13182 -393.13182 -1.4857504e-05 -2.107068e-05 -5.9906438e-06 -1.7511188e-05 -393.13182 0 14600 -393.13182 -393.13182 -2.1171146e-07 -2.0997853e-07 -2.175866e-07 -2.0756924e-07 -393.13182 0 14691 -393.13182 -393.13182 -6.7644804e-10 7.411979e-09 -1.5361887e-08 5.9205642e-09 -393.13182 0 Loop time of 0.61951 on 1 procs for 630 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 = -393.131800723 -393.131817436 -393.131817436 Force two-norm initial, final = 0.0625157 2.22828e-11 Force max component initial, final = 0.0395044 1.84748e-11 Final line search alpha, max atom move = 1 1.84748e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4905 | 0.4905 | 0.4905 | 0.0 | 79.18 Neigh | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.26 Comm | 0.04758 | 0.04758 | 0.04758 | 0.0 | 7.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.09 Other | | 0.07909 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14691 -393.12637 -393.12637 12.314277 -23.78444 27.968236 32.759036 -393.12637 0 14700 -393.12638 -393.12638 -0.5185714 -2.2782835 -2.6932182 3.4157875 -393.12638 0 14800 -393.12639 -393.12639 -0.39892766 -0.98454744 -0.38043416 0.16819863 -393.12639 0 14900 -393.12639 -393.12639 -0.068029247 0.024394668 0.09708715 -0.32556956 -393.12639 0 15000 -393.12639 -393.12639 -0.00092102601 -0.098413166 -0.065642107 0.1612922 -393.12639 0 15100 -393.12639 -393.12639 0.0011563583 0.013008118 0.0049328499 -0.014471893 -393.12639 0 15200 -393.12639 -393.12639 3.8109079e-06 -0.00053007192 -0.00075737362 0.0012988783 -393.12639 0 15300 -393.12639 -393.12639 2.9100767e-06 1.5320768e-05 -3.4405523e-06 -3.1499853e-06 -393.12639 0 15400 -393.12639 -393.12639 1.4181228e-09 -1.0121331e-09 -1.57985e-09 6.8463515e-09 -393.12639 0 15420 -393.12639 -393.12639 1.0010005e-08 1.6205304e-08 1.0902214e-08 2.9224968e-09 -393.12639 0 Loop time of 0.716828 on 1 procs for 729 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 = -393.12637165 -393.126388448 -393.126388448 Force two-norm initial, final = 0.0605893 3.12799e-11 Force max component initial, final = 0.0393984 1.94907e-11 Final line search alpha, max atom move = 1 1.94907e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55194 | 0.55194 | 0.55194 | 0.0 | 77.00 Neigh | 0.0017924 | 0.0017924 | 0.0017924 | 0.0 | 0.25 Comm | 0.044251 | 0.044251 | 0.044251 | 0.0 | 6.17 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.09 Other | | 0.118 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15420 -393.12095 -393.12095 12.89684 -21.316982 27.350297 32.657205 -393.12095 0 15500 -393.12097 -393.12097 -0.020492646 -0.046508725 -0.037033279 0.022064067 -393.12097 0 15578 -393.12097 -393.12097 -0.0074441811 -0.0047683167 -0.0034327496 -0.014131477 -393.12097 0 Loop time of 0.100016 on 1 procs for 158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.120951477 -393.120968256 -393.120968256 Force two-norm initial, final = 0.058771 2.95921e-05 Force max component initial, final = 0.0392765 1.69956e-05 Final line search alpha, max atom move = 1 1.69956e-05 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084401 | 0.084401 | 0.084401 | 0.0 | 84.39 Neigh | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 1.16 Comm | 0.0033932 | 0.0033932 | 0.0033932 | 0.0 | 3.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.14 Other | | 0.0109 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15578 -393.11556 -393.11556 13.375997 -18.971233 26.691746 32.407478 -393.11556 0 15600 -393.11558 -393.11558 0.34082487 3.1100382 -6.5825137 4.4949501 -393.11558 0 15700 -393.11558 -393.11558 -0.057098944 -0.24984715 0.33743151 -0.25888119 -393.11558 0 15800 -393.11558 -393.11558 -0.1600187 -0.20383087 -0.25410948 -0.022115766 -393.11558 0 15900 -393.11558 -393.11558 0.0092918191 0.012720534 0.030229581 -0.015074657 -393.11558 0 16000 -393.11558 -393.11558 0.0083789542 0.011194316 0.0052276367 0.0087149101 -393.11558 0 16100 -393.11558 -393.11558 6.6585882e-05 -3.3078395e-05 0.00020975214 2.3083897e-05 -393.11558 0 16200 -393.11558 -393.11558 2.5975566e-05 9.9838145e-06 3.8276929e-05 2.9665956e-05 -393.11558 0 16300 -393.11558 -393.11558 -2.6893182e-07 1.0255724e-06 5.7609436e-07 -2.4084623e-06 -393.11558 0 16349 -393.11558 -393.11558 2.1670883e-09 2.3122126e-08 1.5769898e-08 -3.2390759e-08 -393.11558 0 Loop time of 0.50912 on 1 procs for 771 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 = -393.115564205 -393.115580826 -393.115580826 Force two-norm initial, final = 0.0569528 9.1583e-11 Force max component initial, final = 0.0389768 3.89564e-11 Final line search alpha, max atom move = 1 3.89564e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43158 | 0.43158 | 0.43158 | 0.0 | 84.77 Neigh | 0.0025609 | 0.0025609 | 0.0025609 | 0.0 | 0.50 Comm | 0.017359 | 0.017359 | 0.017359 | 0.0 | 3.41 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.15 Other | | 0.0567 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16349 -393.11023 -393.11023 13.760568 -16.760623 25.99246 32.049867 -393.11023 0 16400 -393.11025 -393.11025 0.44200455 1.1094966 0.034050656 0.18246636 -393.11025 0 16500 -393.11025 -393.11025 0.29712376 0.094563011 0.55939664 0.23741163 -393.11025 0 16600 -393.11025 -393.11025 0.17931101 0.34087274 0.061811856 0.13524844 -393.11025 0 16700 -393.11025 -393.11025 0.098145917 0.0055661827 0.15429781 0.13457375 -393.11025 0 16800 -393.11025 -393.11025 0.0022138071 0.001812844 -5.7490993e-05 0.0048860682 -393.11025 0 16900 -393.11025 -393.11025 0.0010917261 0.0070769692 0.007654027 -0.011455818 -393.11025 0 16978 -393.11025 -393.11025 -0.00034245789 0.00021963183 6.8433275e-05 -0.0013154388 -393.11025 0 Loop time of 0.406187 on 1 procs for 629 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 = -393.110232242 -393.110248649 -393.110248649 Force two-norm initial, final = 0.0551612 1.6879e-06 Force max component initial, final = 0.0385473 1.58211e-06 Final line search alpha, max atom move = 1 1.58211e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34509 | 0.34509 | 0.34509 | 0.0 | 84.96 Neigh | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.43 Comm | 0.013658 | 0.013658 | 0.013658 | 0.0 | 3.36 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.14 Other | | 0.04499 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16978 -393.10498 -393.10498 14.054957 -14.712569 25.254221 31.623219 -393.10498 0 17000 -393.10499 -393.10499 1.238001 5.2194708 -1.8064071 0.30093919 -393.10499 0 17100 -393.10499 -393.10499 -0.0046808076 0.0039281453 -0.011311454 -0.006659114 -393.10499 0 17200 -393.10499 -393.10499 -0.0092529624 -0.0097811665 0.030435066 -0.048412787 -393.10499 0 17300 -393.10499 -393.10499 -0.00050907577 -0.00079995113 -0.00020914515 -0.00051813102 -393.10499 0 17361 -393.10499 -393.10499 4.3415398e-05 4.3108621e-05 4.3175459e-05 4.3962113e-05 -393.10499 0 Loop time of 0.418124 on 1 procs for 383 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 = -393.104976563 -393.10499263 -393.10499263 Force two-norm initial, final = 0.0534217 1.10881e-07 Force max component initial, final = 0.0380348 5.28752e-08 Final line search alpha, max atom move = 1 5.28752e-08 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34546 | 0.34546 | 0.34546 | 0.0 | 82.62 Neigh | 0.0018928 | 0.0018928 | 0.0018928 | 0.0 | 0.45 Comm | 0.0088165 | 0.0088165 | 0.0088165 | 0.0 | 2.11 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.10 Other | | 0.06146 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17361 -393.09982 -393.09982 14.236874 -12.839187 24.485233 31.064577 -393.09982 0 17400 -393.09983 -393.09983 -0.86045035 -2.6791058 -0.42682058 0.52457531 -393.09983 0 17500 -393.09983 -393.09983 -0.28996083 -0.26931146 -0.46306534 -0.13750568 -393.09983 0 17600 -393.09983 -393.09983 -0.056951126 -0.023773279 -0.045672687 -0.10140741 -393.09983 0 17700 -393.09983 -393.09983 -0.0013016387 -0.00012754155 -0.0044695308 0.00069215632 -393.09983 0 17800 -393.09983 -393.09983 1.1842278e-08 -2.9837365e-06 3.4483675e-06 -4.2910418e-07 -393.09983 0 17900 -393.09983 -393.09983 2.8176484e-09 8.4288144e-09 5.5998732e-09 -5.5757424e-09 -393.09983 0 17901 -393.09983 -393.09983 -5.8003065e-09 -5.2270099e-09 -6.1858096e-09 -5.9880999e-09 -393.09983 0 Loop time of 0.346376 on 1 procs for 540 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.0998164 -393.099832022 -393.099832022 Force two-norm initial, final = 0.0516736 1.46064e-11 Force max component initial, final = 0.0373636 7.44011e-12 Final line search alpha, max atom move = 1 7.44011e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29468 | 0.29468 | 0.29468 | 0.0 | 85.07 Neigh | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.42 Comm | 0.011564 | 0.011564 | 0.011564 | 0.0 | 3.34 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.14 Other | | 0.03806 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17901 -393.09477 -393.09477 14.310087 -11.15458 23.682663 30.402178 -393.09477 0 18000 -393.09478 -393.09478 -0.11172995 -0.12093389 -0.074534977 -0.13972098 -393.09478 0 18100 -393.09478 -393.09478 0.03850882 0.0052243054 0.011446054 0.0988561 -393.09478 0 18200 -393.09478 -393.09478 -0.0039237304 -0.01368022 -0.00088966365 0.0027986923 -393.09478 0 18293 -393.09478 -393.09478 -2.0874848e-06 -0.00041878098 0.00035890678 5.3611744e-05 -393.09478 0 Loop time of 0.529599 on 1 procs for 392 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 = -393.094769315 -393.09478439 -393.09478439 Force two-norm initial, final = 0.0499236 1.1168e-06 Force max component initial, final = 0.0365675 5.03726e-07 Final line search alpha, max atom move = 1 5.03726e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46056 | 0.46056 | 0.46056 | 0.0 | 86.96 Neigh | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.28 Comm | 0.0088663 | 0.0088663 | 0.0088663 | 0.0 | 1.67 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.07 Other | | 0.05825 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18293 -393.08985 -393.08985 14.267093 -9.6691256 22.843372 29.627032 -393.08985 0 18300 -393.08986 -393.08986 -4.00299 -4.1572351 -1.7453533 -6.1063815 -393.08986 0 18400 -393.08987 -393.08987 -0.00027884854 0.010531693 0.015865705 -0.027233943 -393.08987 0 18427 -393.08987 -393.08987 -0.0043309893 0.0066193596 -0.010292085 -0.0093202428 -393.08987 0 Loop time of 0.173171 on 1 procs for 134 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 = -393.089851152 -393.089865591 -393.089865591 Force two-norm initial, final = 0.0481458 3.91419e-05 Force max component initial, final = 0.0356358 1.23795e-05 Final line search alpha, max atom move = 1 1.23795e-05 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15967 | 0.15967 | 0.15967 | 0.0 | 92.20 Neigh | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.67 Comm | 0.0028584 | 0.0028584 | 0.0028584 | 0.0 | 1.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.08 Other | | 0.009319 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18427 -393.08508 -393.08508 14.127103 -8.3664976 21.964076 28.783732 -393.08508 0 18500 -393.08509 -393.08509 -0.09855771 -0.29219097 -0.34999471 0.34651255 -393.08509 0 18600 -393.08509 -393.08509 0.0087065965 0.01421446 -0.03747902 0.049384349 -393.08509 0 18700 -393.08509 -393.08509 0.00066185993 0.0006209477 0.00083070996 0.00053392212 -393.08509 0 18800 -393.08509 -393.08509 -1.2184539e-05 2.1042927e-05 -6.2949162e-05 5.3526179e-06 -393.08509 0 18845 -393.08509 -393.08509 2.3210595e-07 2.3817154e-07 2.2122558e-07 2.3692075e-07 -393.08509 0 Loop time of 0.432245 on 1 procs for 418 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.085076073 -393.085089768 -393.085089768 Force two-norm initial, final = 0.046354 5.02596e-10 Force max component initial, final = 0.0346221 2.86491e-10 Final line search alpha, max atom move = 1 2.86491e-10 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33881 | 0.33881 | 0.33881 | 0.0 | 78.38 Neigh | 0.0017278 | 0.0017278 | 0.0017278 | 0.0 | 0.40 Comm | 0.024884 | 0.024884 | 0.024884 | 0.0 | 5.76 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.09 Other | | 0.06637 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18845 -393.08046 -393.08046 13.878361 -7.2812703 21.07514 27.841213 -393.08046 0 18900 -393.08047 -393.08047 1.2432657 1.1663912 0.88455214 1.6788537 -393.08047 0 19000 -393.08047 -393.08047 0.13488675 -0.010579284 0.0483407 0.36689884 -393.08047 0 19100 -393.08047 -393.08047 0.028230319 0.014292068 0.020370497 0.050028393 -393.08047 0 19200 -393.08047 -393.08047 0.0027331279 0.00487989 0.0070111208 -0.003691627 -393.08047 0 19300 -393.08047 -393.08047 0.00012240785 -0.00012015541 0.00017221353 0.00031516544 -393.08047 0 19378 -393.08047 -393.08047 0.00012365442 0.00010475926 0.00012164971 0.00014455429 -393.08047 0 Loop time of 0.32643 on 1 procs for 533 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.080456447 -393.080469384 -393.080469384 Force two-norm initial, final = 0.0445396 2.7568e-07 Force max component initial, final = 0.033489 1.73878e-07 Final line search alpha, max atom move = 1 1.73878e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27806 | 0.27806 | 0.27806 | 0.0 | 85.18 Neigh | 0.0019372 | 0.0019372 | 0.0019372 | 0.0 | 0.59 Comm | 0.010981 | 0.010981 | 0.010981 | 0.0 | 3.36 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.14 Other | | 0.03489 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19378 -393.076 -393.076 13.525921 -6.3898185 20.15265 26.814931 -393.076 0 19400 -393.07601 -393.07601 -0.48994869 -1.2095676 0.042327794 -0.30260625 -393.07601 0 19500 -393.07602 -393.07602 0.057081253 0.049262249 0.055589078 0.066392431 -393.07602 0 19600 -393.07602 -393.07602 -9.2857353e-05 -0.0076984524 0.0064480124 0.00097186798 -393.07602 0 19700 -393.07602 -393.07602 -0.000102414 -0.00013404416 -6.9245255e-05 -0.0001039526 -393.07602 0 19720 -393.07602 -393.07602 -1.9153895e-05 -0.00021951415 -4.4817328e-05 0.00020686979 -393.07602 0 Loop time of 0.204017 on 1 procs for 342 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 = -393.076003166 -393.076015255 -393.076015255 Force two-norm initial, final = 0.0426753 3.76779e-07 Force max component initial, final = 0.0322551 2.64057e-07 Final line search alpha, max atom move = 1 2.64057e-07 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17368 | 0.17368 | 0.17368 | 0.0 | 85.13 Neigh | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 0.86 Comm | 0.0067813 | 0.0067813 | 0.0067813 | 0.0 | 3.32 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.15 Other | | 0.02142 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19720 -393.07173 -393.07173 13.060348 -5.6959688 19.198238 25.678776 -393.07173 0 19800 -393.07174 -393.07174 0.071825883 0.15969588 0.095765936 -0.039984166 -393.07174 0 19900 -393.07174 -393.07174 0.12523416 0.21123771 0.03724746 0.12721731 -393.07174 0 20000 -393.07174 -393.07174 0.097284273 -0.0061841449 0.13882908 0.15920789 -393.07174 0 20100 -393.07174 -393.07174 -0.012126188 -0.0064322066 -0.016900025 -0.013046333 -393.07174 0 20200 -393.07174 -393.07174 0.00032269325 -3.2806951e-06 0.0012628886 -0.00029152812 -393.07174 0 20300 -393.07174 -393.07174 -2.2639951e-05 -1.0868128e-05 -6.1168627e-05 4.1169033e-06 -393.07174 0 20400 -393.07174 -393.07174 1.1641929e-08 4.6422208e-07 1.1280158e-06 -1.5573121e-06 -393.07174 0 20452 -393.07174 -393.07174 -2.3907082e-09 -2.8694678e-08 2.7032756e-08 -5.5102027e-09 -393.07174 0 Loop time of 0.461134 on 1 procs for 732 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 = -393.071725406 -393.071736599 -393.071736599 Force two-norm initial, final = 0.0407293 6.69796e-11 Force max component initial, final = 0.030889 3.45178e-11 Final line search alpha, max atom move = 1 3.45178e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39309 | 0.39309 | 0.39309 | 0.0 | 85.24 Neigh | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.25 Comm | 0.015866 | 0.015866 | 0.015866 | 0.0 | 3.44 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.14 Other | | 0.05025 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20452 -393.06763 -393.06763 12.515194 -5.1830113 18.224672 24.503922 -393.06763 0 20500 -393.06764 -393.06764 -0.85922877 -1.2163297 -1.3064808 -0.05487579 -393.06764 0 20600 -393.06764 -393.06764 -0.31944588 -0.24451524 0.10066856 -0.81449095 -393.06764 0 20700 -393.06764 -393.06764 -0.066317254 -0.083456535 0.0094645388 -0.12495976 -393.06764 0 20800 -393.06764 -393.06764 -0.06836012 -0.072844768 -0.16641822 0.034182627 -393.06764 0 20885 -393.06764 -393.06764 0.037447089 0.036845425 0.01846914 0.057026702 -393.06764 0 Loop time of 0.540182 on 1 procs for 433 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.067630835 -393.067641103 -393.067641103 Force two-norm initial, final = 0.038766 8.48382e-05 Force max component initial, final = 0.0294762 6.85985e-05 Final line search alpha, max atom move = 1 6.85985e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47167 | 0.47167 | 0.47167 | 0.0 | 87.32 Neigh | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.22 Comm | 0.024898 | 0.024898 | 0.024898 | 0.0 | 4.61 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.07 Other | | 0.042 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20885 -393.06373 -393.06373 11.913578 -4.8207713 17.243706 23.3178 -393.06373 0 20900 -393.06373 -393.06373 4.2022583 -2.3839017 4.9103656 10.080311 -393.06373 0 21000 -393.06373 -393.06373 0.024452422 0.12305245 -0.10974958 0.060054392 -393.06373 0 21100 -393.06373 -393.06373 4.0942416e-05 0.00027111527 -6.619263e-06 -0.00014166876 -393.06373 0 21200 -393.06373 -393.06373 1.0074284e-06 1.5740808e-06 -3.8533595e-07 1.8335402e-06 -393.06373 0 21289 -393.06373 -393.06373 -3.2793839e-07 -3.5852863e-07 -2.5594892e-07 -3.6933761e-07 -393.06373 0 Loop time of 0.384403 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 = energy tolerance Energy initial, next-to-last, final = -393.063725664 -393.063734982 -393.063734982 Force two-norm initial, final = 0.0368071 7.13037e-10 Force max component initial, final = 0.0280499 4.44291e-10 Final line search alpha, max atom move = 1 4.44291e-10 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33928 | 0.33928 | 0.33928 | 0.0 | 88.26 Neigh | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 0.47 Comm | 0.0098598 | 0.0098598 | 0.0098598 | 0.0 | 2.56 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.10 Other | | 0.03299 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21289 -393.06001 -393.06001 11.149586 -4.7003991 16.210641 21.938517 -393.06001 0 21300 -393.06002 -393.06002 -6.6120572 -7.4025767 -3.5747464 -8.8588485 -393.06002 0 21400 -393.06002 -393.06002 -0.084678615 -0.13167989 -0.014937305 -0.10741865 -393.06002 0 21482 -393.06002 -393.06002 -0.055113395 -0.051074103 -0.063749174 -0.050516908 -393.06002 0 Loop time of 0.121465 on 1 procs for 193 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.060014726 -393.060023083 -393.060023083 Force two-norm initial, final = 0.0346731 0.000122606 Force max component initial, final = 0.0263911 7.66879e-05 Final line search alpha, max atom move = 1 7.66879e-05 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10305 | 0.10305 | 0.10305 | 0.0 | 84.84 Neigh | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.78 Comm | 0.0040185 | 0.0040185 | 0.0040185 | 0.0 | 3.31 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.05 Modify | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.14 Other | | 0.01322 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12955 ave 12955 max 12955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12955 Ave neighs/atom = 111.681 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21482 -393.0565 -393.0565 10.291025 -4.7561133 15.115444 20.513745 -393.0565 0 21500 -393.05651 -393.05651 -0.21372237 -1.6844616 0.49282494 0.55046956 -393.05651 0 21600 -393.05651 -393.05651 0.035403888 0.068358089 -0.089012543 0.12686612 -393.05651 0 21700 -393.05651 -393.05651 0.00088333721 0.0014009585 9.5314971e-05 0.0011537381 -393.05651 0 21800 -393.05651 -393.05651 0.00035371975 0.00041502509 0.00089547605 -0.00024934188 -393.05651 0 21900 -393.05651 -393.05651 -2.8095913e-08 -1.2620649e-08 -1.1270795e-08 -6.0396295e-08 -393.05651 0 22000 -393.05651 -393.05651 3.9023859e-08 2.7560329e-08 5.0533325e-08 3.8977923e-08 -393.05651 0 22003 -393.05651 -393.05651 -6.5772611e-09 -4.4909954e-10 -1.4541564e-08 -4.74112e-09 -393.05651 0 Loop time of 0.393701 on 1 procs for 521 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 = -393.056501517 -393.05650895 -393.05650895 Force two-norm initial, final = 0.0324829 2.81802e-11 Force max component initial, final = 0.0246775 1.74932e-11 Final line search alpha, max atom move = 1 1.74932e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33293 | 0.33293 | 0.33293 | 0.0 | 84.56 Neigh | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.31 Comm | 0.013336 | 0.013336 | 0.013336 | 0.0 | 3.39 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.14 Other | | 0.04555 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12955 ave 12955 max 12955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12955 Ave neighs/atom = 111.681 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22003 -393.05319 -393.05319 9.468584 -4.8607815 14.127509 19.139025 -393.05319 0 22100 -393.05319 -393.05319 -0.060610582 -0.072475625 -0.053171133 -0.056184989 -393.05319 0 22200 -393.05319 -393.05319 -0.00014496859 3.8106086e-05 -0.00055072149 7.770964e-05 -393.05319 0 22300 -393.05319 -393.05319 -4.899381e-05 -3.770918e-05 -8.5117433e-05 -2.4154818e-05 -393.05319 0 22400 -393.05319 -393.05319 -7.515692e-08 -2.5833632e-06 -1.9752277e-06 4.3331202e-06 -393.05319 0 22429 -393.05319 -393.05319 -7.5377416e-08 -6.8650941e-09 -1.0218067e-07 -1.1708648e-07 -393.05319 0 Loop time of 0.286003 on 1 procs for 426 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 = -393.05318844 -393.053194913 -393.053194913 Force two-norm initial, final = 0.0304245 1.87322e-10 Force max component initial, final = 0.0230241 1.40854e-10 Final line search alpha, max atom move = 1 1.40854e-10 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2436 | 0.2436 | 0.2436 | 0.0 | 85.17 Neigh | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.33 Comm | 0.0094292 | 0.0094292 | 0.0094292 | 0.0 | 3.30 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.14 Other | | 0.03157 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12955 ave 12955 max 12955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12955 Ave neighs/atom = 111.681 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22429 -393.05008 -393.05008 8.5105486 -5.1606618 13.054742 17.637566 -393.05008 0 22500 -393.05008 -393.05008 -0.066511062 -0.091169288 -0.036403083 -0.071960816 -393.05008 0 22600 -393.05008 -393.05008 -0.21740621 -0.23380385 -0.49503704 0.076622244 -393.05008 0 22700 -393.05008 -393.05008 -0.045538745 -0.027583559 -0.030220731 -0.078811944 -393.05008 0 22800 -393.05008 -393.05008 -0.020231906 -0.020315802 -0.019781779 -0.020598137 -393.05008 0 22900 -393.05008 -393.05008 -5.9962803e-05 -4.5353024e-05 -7.0952852e-05 -6.3582534e-05 -393.05008 0 23000 -393.05008 -393.05008 -1.7110904e-07 -1.8091698e-07 -1.5777743e-07 -1.7463271e-07 -393.05008 0 23094 -393.05008 -393.05008 2.031209e-09 3.5519163e-09 3.710352e-09 -1.1686415e-09 -393.05008 0 Loop time of 0.455712 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.050076618 -393.050082184 -393.050082184 Force two-norm initial, final = 0.0282443 1.31388e-11 Force max component initial, final = 0.0212181 4.46359e-12 Final line search alpha, max atom move = 1 4.46359e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38826 | 0.38826 | 0.38826 | 0.0 | 85.20 Neigh | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.12 Comm | 0.015138 | 0.015138 | 0.015138 | 0.0 | 3.32 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.14 Other | | 0.05101 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23094 -393.04717 -393.04717 7.5023401 -5.5815267 11.972937 16.115609 -393.04717 0 23100 -393.04717 -393.04717 2.02785 -6.033564 9.2028568 2.9142572 -393.04717 0 23200 -393.04717 -393.04717 -0.00091785989 -0.0061142541 -0.0047040194 0.0080646939 -393.04717 0 23300 -393.04717 -393.04717 -0.0019671716 0.0065484498 -0.014223699 0.0017737339 -393.04717 0 23400 -393.04717 -393.04717 -4.0199647e-05 -3.8315737e-05 -7.9019409e-05 -3.2637949e-06 -393.04717 0 23500 -393.04717 -393.04717 -1.1875253e-05 -1.1521e-05 -1.1540149e-05 -1.2564612e-05 -393.04717 0 23581 -393.04717 -393.04717 1.2461588e-08 2.3892844e-08 5.0382333e-09 8.4536871e-09 -393.04717 0 Loop time of 0.336644 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.047166248 -393.047170952 -393.047170952 Force two-norm initial, final = 0.0260976 4.19681e-11 Force max component initial, final = 0.0193874 2.87441e-11 Final line search alpha, max atom move = 1 2.87441e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28603 | 0.28603 | 0.28603 | 0.0 | 84.96 Neigh | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.20 Comm | 0.011321 | 0.011321 | 0.011321 | 0.0 | 3.36 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.15 Other | | 0.03805 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23581 -393.04446 -393.04446 6.440221 -6.1102244 10.876516 14.554371 -393.04446 0 23600 -393.04446 -393.04446 0.95741472 0.016851339 1.7882101 1.0671828 -393.04446 0 23700 -393.04446 -393.04446 0.25874395 0.80010389 0.074723477 -0.098595516 -393.04446 0 23800 -393.04446 -393.04446 0.19282067 0.28832534 0.3643512 -0.074214537 -393.04446 0 23900 -393.04446 -393.04446 0.085991524 0.03978674 0.13429522 0.083892608 -393.04446 0 24000 -393.04446 -393.04446 0.0059359349 0.0065557883 0.0060300315 0.0052219848 -393.04446 0 24100 -393.04446 -393.04446 1.1667518e-07 7.5188592e-07 7.0481812e-07 -1.1066785e-06 -393.04446 0 24200 -393.04446 -393.04446 4.502631e-08 3.4579666e-08 7.547945e-09 9.2951319e-08 -393.04446 0 24209 -393.04446 -393.04446 -7.7024318e-08 2.6260219e-08 -5.465914e-08 -2.0267403e-07 -393.04446 0 Loop time of 0.559547 on 1 procs for 628 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 = -393.044456567 -393.044460461 -393.044460461 Force two-norm initial, final = 0.0239868 2.66762e-10 Force max component initial, final = 0.0175093 2.43822e-10 Final line search alpha, max atom move = 1 2.43822e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49581 | 0.49581 | 0.49581 | 0.0 | 88.61 Neigh | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.10 Comm | 0.014364 | 0.014364 | 0.014364 | 0.0 | 2.57 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.12 Other | | 0.04801 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24209 -393.04195 -393.04195 5.320594 -6.748251 9.7629721 12.947061 -393.04195 0 24300 -393.04195 -393.04195 -0.015402284 -0.017417219 -0.064343535 0.035553902 -393.04195 0 24400 -393.04195 -393.04195 0.0064396006 -0.015086909 -0.011975734 0.046381445 -393.04195 0 24500 -393.04195 -393.04195 0.0024038693 0.006746265 -0.014925904 0.015391247 -393.04195 0 24600 -393.04195 -393.04195 0.00017381572 0.00094462691 -0.00059522713 0.00017204738 -393.04195 0 24647 -393.04195 -393.04195 -0.00013430878 -0.0003196342 2.0988942e-05 -0.00010428107 -393.04195 0 Loop time of 0.308533 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.041945966 -393.041949111 -393.041949111 Force two-norm initial, final = 0.0219444 4.05858e-07 Force max component initial, final = 0.0155758 3.84539e-07 Final line search alpha, max atom move = 1 3.84539e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26155 | 0.26155 | 0.26155 | 0.0 | 84.77 Neigh | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.30 Comm | 0.010427 | 0.010427 | 0.010427 | 0.0 | 3.38 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.15 Other | | 0.03512 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24647 -393.03963 -393.03963 4.2851131 -7.1893952 8.6614764 11.383258 -393.03963 0 24700 -393.03963 -393.03963 0.028831957 0.068264909 -0.28821698 0.30644794 -393.03963 0 24800 -393.03963 -393.03963 -0.087976307 0.071722327 -0.17734498 -0.15830627 -393.03963 0 24900 -393.03963 -393.03963 0.067028416 0.094598489 0.11363433 -0.0071475679 -393.03963 0 25000 -393.03963 -393.03963 0.00052945898 -0.00551051 0.038593218 -0.031494331 -393.03963 0 25035 -393.03963 -393.03963 -5.8156036e-05 -0.00020967958 -0.00022485909 0.00026007056 -393.03963 0 Loop time of 0.274102 on 1 procs for 388 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.039632352 -393.039634837 -393.039634837 Force two-norm initial, final = 0.019964 2.59153e-06 Force max component initial, final = 0.0136946 5.59791e-07 Final line search alpha, max atom move = 1 5.59791e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23211 | 0.23211 | 0.23211 | 0.0 | 84.68 Neigh | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.34 Comm | 0.0091989 | 0.0091989 | 0.0091989 | 0.0 | 3.36 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.13 Other | | 0.03141 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25035 -393.03752 -393.03752 3.5171848 -7.0126961 7.6098677 9.9543828 -393.03752 0 25100 -393.03752 -393.03752 0.12243909 0.31624336 0.096753534 -0.045679634 -393.03752 0 25200 -393.03752 -393.03752 0.00022772107 -0.069530961 0.052426158 0.017787967 -393.03752 0 25300 -393.03752 -393.03752 0.00032512995 0.001591341 -0.001012126 0.00039617493 -393.03752 0 25394 -393.03752 -393.03752 -1.1181765e-07 8.6855876e-05 -0.00017598223 8.8790901e-05 -393.03752 0 Loop time of 0.26013 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 = -393.037515499 -393.037517426 -393.037517426 Force two-norm initial, final = 0.0178823 2.79653e-07 Force max component initial, final = 0.0119757 2.11716e-07 Final line search alpha, max atom move = 1 2.11716e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21946 | 0.21946 | 0.21946 | 0.0 | 84.37 Neigh | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.58 Comm | 0.0089467 | 0.0089467 | 0.0089467 | 0.0 | 3.44 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.14 Other | | 0.02977 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25394 -393.0356 -393.0356 2.7399098 -6.8388641 6.5554827 8.5031108 -393.0356 0 25400 -393.0356 -393.0356 3.2514428 1.3151374 6.5583502 1.8808408 -393.0356 0 25500 -393.0356 -393.0356 -0.002992761 0.046102703 0.013139236 -0.068220222 -393.0356 0 25600 -393.0356 -393.0356 -0.037116397 0.050351126 -0.079641985 -0.082058333 -393.0356 0 25700 -393.0356 -393.0356 -0.029100158 -0.014163752 -0.032643264 -0.040493457 -393.0356 0 25740 -393.0356 -393.0356 0.0017568298 -0.00019309764 -0.0059079433 0.011371531 -393.0356 0 Loop time of 0.329356 on 1 procs for 346 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 = -393.03559591 -393.035597343 -393.035597343 Force two-norm initial, final = 0.0158232 1.73346e-05 Force max component initial, final = 0.0102298 1.36806e-05 Final line search alpha, max atom move = 1 1.36806e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26924 | 0.26924 | 0.26924 | 0.0 | 81.75 Neigh | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.29 Comm | 0.0082171 | 0.0082171 | 0.0082171 | 0.0 | 2.49 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.10 Other | | 0.05055 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12959 Ave neighs/atom = 111.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25740 -393.03387 -393.03387 1.969722 -6.6508028 5.4928897 7.067079 -393.03387 0 25800 -393.03387 -393.03387 0.23570808 0.13703579 0.37589289 0.19419555 -393.03387 0 25900 -393.03387 -393.03387 0.003575539 -0.0033772105 0.0064531264 0.0076507012 -393.03387 0 26000 -393.03387 -393.03387 0.0018951951 0.0075252951 -0.0072885498 0.0054488399 -393.03387 0 26100 -393.03387 -393.03387 -0.00017738117 -0.00018044713 -0.00018397865 -0.00016771774 -393.03387 0 26200 -393.03387 -393.03387 2.3499169e-08 7.3143866e-08 1.1658266e-07 -1.1922902e-07 -393.03387 0 26234 -393.03387 -393.03387 -1.0222883e-08 -1.2371827e-08 -1.3026435e-08 -5.2703872e-09 -393.03387 0 Loop time of 0.433422 on 1 procs for 494 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 = -393.033873506 -393.033874517 -393.033874517 Force two-norm initial, final = 0.013824 3.11153e-11 Force max component initial, final = 0.00850215 1.56716e-11 Final line search alpha, max atom move = 1 1.56716e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37145 | 0.37145 | 0.37145 | 0.0 | 85.70 Neigh | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.21 Comm | 0.011627 | 0.011627 | 0.011627 | 0.0 | 2.68 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.12 Other | | 0.04882 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26234 -393.03235 -393.03235 1.4846243 -5.7727311 4.493131 5.733473 -393.03235 0 26300 -393.03235 -393.03235 0.0099323554 0.029868627 -0.010569133 0.010497572 -393.03235 0 26400 -393.03235 -393.03235 0.011179443 0.014404408 0.010302363 0.0088315577 -393.03235 0 26500 -393.03235 -393.03235 0.0026405521 0.0035813853 0.0012573814 0.0030828895 -393.03235 0 26600 -393.03235 -393.03235 2.8618386e-08 -1.3016037e-06 1.5621137e-06 -1.7465482e-07 -393.03235 0 26700 -393.03235 -393.03235 -1.7463307e-08 -3.8579758e-08 1.5110343e-08 -2.8920506e-08 -393.03235 0 26711 -393.03235 -393.03235 1.7933531e-08 7.8476519e-09 4.7081528e-08 -1.1285881e-09 -393.03235 0 Loop time of 0.564438 on 1 procs for 477 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.032349172 -393.032349866 -393.032349866 Force two-norm initial, final = 0.011518 5.76379e-11 Force max component initial, final = 0.00694499 5.66421e-11 Final line search alpha, max atom move = 1 5.66421e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47874 | 0.47874 | 0.47874 | 0.0 | 84.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011751 | 0.011751 | 0.011751 | 0.0 | 2.08 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.09 Other | | 0.07336 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26711 -393.03103 -393.03103 1.1248746 -4.6614411 3.5127069 4.5233579 -393.03103 0 26800 -393.03103 -393.03103 -0.01893391 -0.033159215 0.028261948 -0.051904463 -393.03103 0 26815 -393.03103 -393.03103 0.032778752 0.019997461 0.054106496 0.024232297 -393.03103 0 Loop time of 0.081615 on 1 procs for 104 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.031025741 -393.03102619 -393.03102619 Force two-norm initial, final = 0.00915906 7.63237e-05 Force max component initial, final = 0.00560804 6.50938e-05 Final line search alpha, max atom move = 1 6.50938e-05 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069118 | 0.069118 | 0.069118 | 0.0 | 84.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027134 | 0.0027134 | 0.0027134 | 0.0 | 3.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Modify | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.13 Other | | 0.009647 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26815 -393.02991 -393.02991 0.78708838 -3.5280996 2.5822065 3.3071582 -393.02991 0 26900 -393.02991 -393.02991 -0.0018322313 -0.0034961602 -0.0012802081 -0.00072032551 -393.02991 0 27000 -393.02991 -393.02991 -5.613147e-06 -1.0059642e-07 4.5479971e-05 -6.2218816e-05 -393.02991 0 27100 -393.02991 -393.02991 -2.1984982e-05 -9.313193e-06 -1.481334e-05 -4.1828413e-05 -393.02991 0 27191 -393.02991 -393.02991 -7.502173e-08 -1.3436065e-07 -5.001448e-07 4.0944026e-07 -393.02991 0 Loop time of 0.258242 on 1 procs for 376 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 = -393.029905738 -393.029906 -393.029906 Force two-norm initial, final = 0.00681449 7.99459e-10 Force max component initial, final = 0.00424456 6.01709e-10 Final line search alpha, max atom move = 1 6.01709e-10 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21907 | 0.21907 | 0.21907 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091956 | 0.0091956 | 0.0091956 | 0.0 | 3.56 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.15 Other | | 0.02953 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27191 -393.02899 -393.02899 0.38211178 -2.4254351 1.5468078 2.0249627 -393.02899 0 27200 -393.02899 -393.02899 -0.03495614 -0.042122421 -0.095580769 0.032834771 -393.02899 0 27300 -393.02899 -393.02899 -0.0757937 -0.092500064 -0.10728894 -0.027592096 -393.02899 0 27400 -393.02899 -393.02899 -0.0071098442 -0.0043880384 -0.013097863 -0.0038436306 -393.02899 0 27500 -393.02899 -393.02899 -0.0031155584 0.0024648104 0.00096912092 -0.012780607 -393.02899 0 27600 -393.02899 -393.02899 -2.7790084e-06 -0.000307106 0.00016614985 0.00013261913 -393.02899 0 27649 -393.02899 -393.02899 -4.8185715e-06 -4.2190737e-06 -3.2095392e-06 -7.0271017e-06 -393.02899 0 Loop time of 0.437531 on 1 procs for 458 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 = -393.028991191 -393.028991327 -393.028991327 Force two-norm initial, final = 0.00441663 1.06087e-08 Force max component initial, final = 0.00291798 8.45411e-09 Final line search alpha, max atom move = 1 8.45411e-09 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37903 | 0.37903 | 0.37903 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010327 | 0.010327 | 0.010327 | 0.0 | 2.36 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.10 Other | | 0.04764 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27649 -393.02828 -393.02828 0.0041637109 -1.3067439 0.55137715 0.76785793 -393.02828 0 27700 -393.02828 -393.02828 -0.00017785862 -0.0039406515 0.0016916178 0.0017154579 -393.02828 0 27750 -393.02828 -393.02828 -0.0089454914 -0.0013552323 -0.0059125644 -0.019568677 -393.02828 0 Loop time of 0.0662751 on 1 procs for 101 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.028283651 -393.028283722 -393.028283722 Force two-norm initial, final = 0.00216631 2.4677e-05 Force max component initial, final = 0.00157211 2.35425e-05 Final line search alpha, max atom move = 1 2.35425e-05 Iterations, force evaluations = 101 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056695 | 0.056695 | 0.056695 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021772 | 0.0021772 | 0.0021772 | 0.0 | 3.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.17 Other | | 0.007273 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27750 -393.02778 -393.02778 -0.39599663 -0.18070214 -0.45478468 -0.55250308 -393.02778 0 27769 -393.02778 -393.02778 -0.014462679 -0.014436156 -0.096017607 0.067065727 -393.02778 0 Loop time of 0.0165882 on 1 procs for 19 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 = -393.027784203 -393.027784272 -393.027784272 Force two-norm initial, final = 0.00132199 0.000146642 Force max component initial, final = 0.000664702 0.000115516 Final line search alpha, max atom move = 1 0.000115516 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013919 | 0.013919 | 0.013919 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.16 Other | | 0.002098 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27769 -393.02749 -393.02749 -0.78427045 0.9385146 -1.5460725 -1.7452534 -393.02749 0 27800 -393.02749 -393.02749 -0.0010950249 0.068744698 -0.061161817 -0.010867955 -393.02749 0 27900 -393.02749 -393.02749 -3.7836715e-05 8.3474433e-05 -0.00022674157 2.9756997e-05 -393.02749 0 28000 -393.02749 -393.02749 -2.6209014e-07 -8.1837191e-07 -1.404353e-06 1.4364545e-06 -393.02749 0 28015 -393.02749 -393.02749 -4.8357874e-05 -5.783083e-05 -5.181764e-05 -3.5425152e-05 -393.02749 0 Loop time of 0.163386 on 1 procs for 246 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 = -393.027493453 -393.027493595 -393.027493595 Force two-norm initial, final = 0.00329047 1.02749e-07 Force max component initial, final = 0.00209967 6.95746e-08 Final line search alpha, max atom move = 1 6.95746e-08 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13943 | 0.13943 | 0.13943 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005476 | 0.005476 | 0.005476 | 0.0 | 3.35 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.04 Modify | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.13 Other | | 0.0182 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28015 -393.02741 -393.02741 -1.1490745 2.085203 -2.4469589 -3.0854675 -393.02741 0 28100 -393.02741 -393.02741 -0.021470716 -0.02778564 -0.017608468 -0.019018039 -393.02741 0 28123 -393.02741 -393.02741 0.0073940529 -0.024828399 0.020769012 0.026241546 -393.02741 0 Loop time of 0.0822389 on 1 procs for 108 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 = -393.027411548 -393.027411813 -393.027411813 Force two-norm initial, final = 0.00564236 5.0736e-05 Force max component initial, final = 0.00371204 3.15705e-05 Final line search alpha, max atom move = 1 3.15705e-05 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069674 | 0.069674 | 0.069674 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026834 | 0.0026834 | 0.0026834 | 0.0 | 3.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.20 Other | | 0.009705 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28123 -393.02754 -393.02754 -1.5097855 3.2025657 -3.4214151 -4.3105071 -393.02754 0 28200 -393.02754 -393.02754 -0.11332147 -0.15179382 -0.17501002 -0.013160582 -393.02754 0 28300 -393.02754 -393.02754 -0.0062852581 -0.0039204974 -0.0049344215 -0.010000855 -393.02754 0 28400 -393.02754 -393.02754 -1.225286e-05 -3.1761932e-05 -2.5117721e-05 2.0121073e-05 -393.02754 0 28500 -393.02754 -393.02754 -9.8497988e-08 4.2205835e-06 -3.5245341e-06 -9.9154337e-07 -393.02754 0 28588 -393.02754 -393.02754 -1.2568459e-08 -1.5639218e-08 2.9289073e-08 -5.1355231e-08 -393.02754 0 Loop time of 0.331824 on 1 procs for 465 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 = -393.027538113 -393.027538568 -393.027538568 Force two-norm initial, final = 0.00799031 7.39172e-11 Force max component initial, final = 0.00518584 6.1784e-11 Final line search alpha, max atom move = 1 6.1784e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28189 | 0.28189 | 0.28189 | 0.0 | 84.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011071 | 0.011071 | 0.011071 | 0.0 | 3.34 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.15 Other | | 0.03829 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28588 -393.02787 -393.02787 -1.8887992 4.3658541 -4.4352208 -5.5970308 -393.02787 0 28600 -393.02787 -393.02787 0.13536118 0.22563934 0.069285083 0.11115913 -393.02787 0 28700 -393.02787 -393.02787 0.0098313903 0.065561679 -0.051240554 0.015173046 -393.02787 0 28800 -393.02787 -393.02787 0.0021574529 0.0018189037 0.004392206 0.00026124907 -393.02787 0 28900 -393.02787 -393.02787 1.224731e-05 5.1608418e-05 2.9778833e-05 -4.4645322e-05 -393.02787 0 29000 -393.02787 -393.02787 -7.1334015e-08 2.2725144e-06 -1.7324974e-06 -7.5401911e-07 -393.02787 0 29070 -393.02787 -393.02787 -1.7580724e-08 -3.2882396e-08 4.4454577e-08 -6.4314352e-08 -393.02787 0 Loop time of 0.456186 on 1 procs for 482 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 = -393.02787229 -393.027873002 -393.027873002 Force two-norm initial, final = 0.0104549 1.02514e-10 Force max component initial, final = 0.00673361 7.73747e-11 Final line search alpha, max atom move = 1 7.73747e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40184 | 0.40184 | 0.40184 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010598 | 0.010598 | 0.010598 | 0.0 | 2.32 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.10 Other | | 0.04319 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29070 -393.02841 -393.02841 -2.4039642 5.1598473 -5.4578177 -6.9139223 -393.02841 0 29100 -393.02841 -393.02841 0.10790892 -0.019779557 0.97701645 -0.63351015 -393.02841 0 29200 -393.02841 -393.02841 0.0015552874 -0.0016571503 0.00096644189 0.0053565705 -393.02841 0 29263 -393.02841 -393.02841 -3.9140511e-05 0.00010052368 -1.7820829e-05 -0.00020012439 -393.02841 0 Loop time of 0.124396 on 1 procs for 193 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.028413137 -393.028414185 -393.028414185 Force two-norm initial, final = 0.0127416 5.56611e-07 Force max component initial, final = 0.00831789 2.40763e-07 Final line search alpha, max atom move = 1 2.40763e-07 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10507 | 0.10507 | 0.10507 | 0.0 | 84.46 Neigh | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 1.20 Comm | 0.0041409 | 0.0041409 | 0.0041409 | 0.0 | 3.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.13 Other | | 0.01349 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29263 -393.02916 -393.02916 -3.1821987 5.3696462 -6.5324927 -8.3837496 -393.02916 0 29300 -393.02916 -393.02916 -1.4593854 -1.0881779 -1.1609404 -2.1290379 -393.02916 0 29400 -393.02916 -393.02916 0.02659878 0.045620142 0.067467929 -0.03329173 -393.02916 0 29500 -393.02916 -393.02916 0.12249816 0.12400196 0.10110367 0.14238885 -393.02916 0 29600 -393.02916 -393.02916 0.0012627558 0.00096292865 0.0011417703 0.0016835684 -393.02916 0 29700 -393.02916 -393.02916 -2.5290078e-06 1.7741933e-07 1.0011896e-06 -8.7656323e-06 -393.02916 0 29751 -393.02916 -393.02916 -4.4056702e-09 -3.6080061e-09 -1.6733282e-09 -7.9356764e-09 -393.02916 0 Loop time of 0.337051 on 1 procs for 488 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.029161856 -393.02916335 -393.02916335 Force two-norm initial, final = 0.0148839 1.54179e-11 Force max component initial, final = 0.0100862 9.54712e-12 Final line search alpha, max atom move = 1 9.54712e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28601 | 0.28601 | 0.28601 | 0.0 | 84.86 Neigh | 0.0014901 | 0.0014901 | 0.0014901 | 0.0 | 0.44 Comm | 0.011272 | 0.011272 | 0.011272 | 0.0 | 3.34 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.14 Other | | 0.03771 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29751 -393.03012 -393.03012 -3.9631229 5.605173 -7.6161831 -9.8783586 -393.03012 0 29800 -393.03012 -393.03012 0.004539344 0.2456362 0.028947201 -0.26096537 -393.03012 0 29900 -393.03012 -393.03012 -0.22507181 -0.24298806 -0.38328524 -0.04894214 -393.03012 0 30000 -393.03012 -393.03012 0.11994608 0.11692914 0.11976719 0.12314192 -393.03012 0 30100 -393.03012 -393.03012 -0.013336831 -0.015031655 -0.012205739 -0.012773099 -393.03012 0 30200 -393.03012 -393.03012 -0.00020276408 -0.00030751751 -0.00015581305 -0.00014496168 -393.03012 0 30300 -393.03012 -393.03012 6.0221958e-07 -3.2708023e-06 -1.3125591e-06 6.3900202e-06 -393.03012 0 30400 -393.03012 -393.03012 -2.6503163e-08 -2.7064158e-08 -4.3163028e-08 -9.2823018e-09 -393.03012 0 30419 -393.03012 -393.03012 -3.2161575e-09 -7.6510513e-09 1.648113e-08 -1.8478551e-08 -393.03012 0 Loop time of 0.455793 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.030120198 -393.030122219 -393.030122219 Force two-norm initial, final = 0.0171042 3.27566e-11 Force max component initial, final = 0.0118842 2.22308e-11 Final line search alpha, max atom move = 1 2.22308e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38759 | 0.38759 | 0.38759 | 0.0 | 85.04 Neigh | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.26 Comm | 0.01511 | 0.01511 | 0.01511 | 0.0 | 3.32 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.14 Other | | 0.05113 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30419 -393.03129 -393.03129 -4.7349345 5.8023522 -8.6845618 -11.322594 -393.03129 0 30500 -393.03129 -393.03129 -0.19644094 -0.36050488 -0.5325266 0.30370865 -393.03129 0 30600 -393.03129 -393.03129 0.081364405 0.10121113 0.14295321 -7.1129024e-05 -393.03129 0 30700 -393.03129 -393.03129 -0.032085075 -0.036399758 -0.064310229 0.0044547611 -393.03129 0 30723 -393.03129 -393.03129 -0.074400056 -0.0985095 -0.066687526 -0.058003144 -393.03129 0 Loop time of 0.301815 on 1 procs for 304 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 = -393.031289358 -393.031291975 -393.031291975 Force two-norm initial, final = 0.0192781 0.00016124 Force max component initial, final = 0.0136216 0.00011851 Final line search alpha, max atom move = 1 0.00011851 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26981 | 0.26981 | 0.26981 | 0.0 | 89.40 Neigh | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 0.61 Comm | 0.0068343 | 0.0068343 | 0.0068343 | 0.0 | 2.26 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.10 Other | | 0.02297 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30723 -393.03267 -393.03267 -5.8773805 5.2346458 -9.876758 -12.990029 -393.03267 0 30800 -393.03267 -393.03267 -0.024910334 0.35063307 -0.29142178 -0.13394229 -393.03267 0 30900 -393.03267 -393.03267 -0.13192277 -0.13721161 -0.09995374 -0.15860297 -393.03267 0 31000 -393.03267 -393.03267 -0.0022335346 -0.044006511 0.071219575 -0.033913668 -393.03267 0 31100 -393.03267 -393.03267 0.00030877255 8.9972851e-05 0.00012201045 0.00071433434 -393.03267 0 31200 -393.03267 -393.03267 6.5922005e-07 -2.8333318e-05 -1.4161773e-05 4.4472751e-05 -393.03267 0 31262 -393.03267 -393.03267 -7.2635314e-10 1.5476665e-08 -2.656249e-08 8.9067657e-09 -393.03267 0 Loop time of 0.786224 on 1 procs for 539 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 = -393.032671618 -393.032674964 -393.032674964 Force two-norm initial, final = 0.0214684 1.86032e-10 Force max component initial, final = 0.0156275 3.34635e-11 Final line search alpha, max atom move = 1 3.34635e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64899 | 0.64899 | 0.64899 | 0.0 | 82.55 Neigh | 0.00179 | 0.00179 | 0.00179 | 0.0 | 0.23 Comm | 0.025055 | 0.025055 | 0.025055 | 0.0 | 3.19 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.07 Other | | 0.1097 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31262 -393.03427 -393.03427 -6.8797557 4.8006245 -10.935384 -14.504508 -393.03427 0 31300 -393.03427 -393.03427 -1.6725126 -0.85759143 -3.529502 -0.63044429 -393.03427 0 31400 -393.03427 -393.03427 -0.061751602 0.29203201 -0.23695595 -0.24033086 -393.03427 0 31500 -393.03427 -393.03427 -0.027994867 0.037038034 -0.067072209 -0.053950427 -393.03427 0 31600 -393.03427 -393.03427 -0.036043699 -0.043818206 -0.067201451 0.002888561 -393.03427 0 31700 -393.03427 -393.03427 0.003937717 -0.0014161257 0.0062349367 0.00699434 -393.03427 0 31708 -393.03427 -393.03427 -0.0017069184 -0.0014601846 0.0028723807 -0.0065329513 -393.03427 0 Loop time of 0.492354 on 1 procs for 446 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 = -393.034270784 -393.034274924 -393.034274924 Force two-norm initial, final = 0.0235613 8.78616e-06 Force max component initial, final = 0.0174493 7.85934e-06 Final line search alpha, max atom move = 1 7.85934e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3742 | 0.3742 | 0.3742 | 0.0 | 76.00 Neigh | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.25 Comm | 0.04574 | 0.04574 | 0.04574 | 0.0 | 9.29 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.09 Other | | 0.07064 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31708 -393.03609 -393.03609 -7.8979959 4.3777715 -12.035215 -16.036544 -393.03609 0 31800 -393.03609 -393.03609 0.21586246 0.13786664 0.10671339 0.40300734 -393.03609 0 31900 -393.03609 -393.03609 -0.013089991 -0.026820039 -0.0047497905 -0.0077001417 -393.03609 0 32000 -393.03609 -393.03609 3.7026786e-05 -0.000111198 -6.9912793e-05 0.00029219115 -393.03609 0 32100 -393.03609 -393.03609 9.8064504e-08 2.5676421e-06 -3.3215774e-06 1.0481288e-06 -393.03609 0 32135 -393.03609 -393.03609 -1.1581109e-08 3.1485106e-08 -3.653385e-08 -2.9694584e-08 -393.03609 0 Loop time of 0.322744 on 1 procs for 427 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.036089903 -393.036094911 -393.036094911 Force two-norm initial, final = 0.0257456 6.89989e-11 Force max component initial, final = 0.0192922 4.39506e-11 Final line search alpha, max atom move = 1 4.39506e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26414 | 0.26414 | 0.26414 | 0.0 | 81.84 Neigh | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.55 Comm | 0.010666 | 0.010666 | 0.010666 | 0.0 | 3.30 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.14 Other | | 0.04563 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32135 -393.03813 -393.03813 -8.8513409 4.0747074 -13.130811 -17.497919 -393.03813 0 32200 -393.03814 -393.03814 -0.23691501 -0.20839645 -0.28099129 -0.2213573 -393.03814 0 32300 -393.03814 -393.03814 2.8288854e-06 8.079865e-05 3.627704e-05 -0.00010858903 -393.03814 0 32392 -393.03814 -393.03814 -0.00048719222 -0.00062367221 -0.00053300416 -0.00030490031 -393.03814 0 Loop time of 0.314522 on 1 procs for 257 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 = -393.038131116 -393.038137051 -393.038137051 Force two-norm initial, final = 0.02792 1.05425e-06 Force max component initial, final = 0.02105 7.50264e-07 Final line search alpha, max atom move = 1 7.50264e-07 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22754 | 0.22754 | 0.22754 | 0.0 | 72.35 Neigh | 0.018773 | 0.018773 | 0.018773 | 0.0 | 5.97 Comm | 0.0063803 | 0.0063803 | 0.0063803 | 0.0 | 2.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.08 Other | | 0.06153 | | | 19.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12971 ave 12971 max 12971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12971 Ave neighs/atom = 111.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32392 -393.0404 -393.0404 -9.73061 3.9131259 -14.204977 -18.899979 -393.0404 0 32400 -393.0404 -393.0404 0.31301162 2.6646155 -0.21396495 -1.5116156 -393.0404 0 32500 -393.0404 -393.0404 0.65233052 0.32383929 0.60569329 1.027459 -393.0404 0 32600 -393.0404 -393.0404 -0.13811377 -0.014488481 -0.021328776 -0.37852404 -393.0404 0 32700 -393.0404 -393.0404 -0.035848943 0.031882557 -0.097809161 -0.041620227 -393.0404 0 32800 -393.0404 -393.0404 -0.00086158084 -0.0033567312 0.0010615402 -0.0002895516 -393.0404 0 32900 -393.0404 -393.0404 -8.0199115e-05 -0.00021152124 4.7477017e-05 -7.6553117e-05 -393.0404 0 33000 -393.0404 -393.0404 -9.1585655e-08 -8.0394205e-08 -1.0101552e-07 -9.3347246e-08 -393.0404 0 33100 -393.0404 -393.0404 -1.2743452e-08 -1.2705327e-08 -1.8067128e-08 -7.4579e-09 -393.0404 0 Loop time of 0.484074 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.040395546 -393.040402445 -393.040402445 Force two-norm initial, final = 0.0300654 2.81802e-11 Force max component initial, final = 0.0227364 2.17344e-11 Final line search alpha, max atom move = 1 2.17344e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40993 | 0.40993 | 0.40993 | 0.0 | 84.68 Neigh | 0.003814 | 0.003814 | 0.003814 | 0.0 | 0.79 Comm | 0.016244 | 0.016244 | 0.016244 | 0.0 | 3.36 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.14 Other | | 0.05322 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12971 ave 12971 max 12971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12971 Ave neighs/atom = 111.819 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33100 -393.04288 -393.04288 -10.531132 3.8914933 -15.257978 -20.226911 -393.04288 0 33200 -393.04289 -393.04289 0.083163337 0.65107997 -0.28166314 -0.11992682 -393.04289 0 33300 -393.04289 -393.04289 -0.038547636 -0.02547 -0.13478505 0.04461214 -393.04289 0 33400 -393.04289 -393.04289 -0.048369014 -0.021136004 -0.12588517 0.0019141328 -393.04289 0 33500 -393.04289 -393.04289 0.0033652883 -0.015011502 0.015230236 0.0098771308 -393.04289 0 33600 -393.04289 -393.04289 5.2713108e-05 -5.6310228e-06 0.00014327871 2.0491636e-05 -393.04289 0 33700 -393.04289 -393.04289 4.1495714e-09 2.977353e-08 -2.8964673e-08 1.1639856e-08 -393.04289 0 33779 -393.04289 -393.04289 -4.8408034e-09 -5.7634773e-09 3.8972375e-09 -1.265617e-08 -393.04289 0 Loop time of 0.462751 on 1 procs for 679 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 = -393.042883183 -393.042891073 -393.042891073 Force two-norm initial, final = 0.0321541 3.94052e-11 Force max component initial, final = 0.0243324 1.5225e-11 Final line search alpha, max atom move = 1 1.5225e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39257 | 0.39257 | 0.39257 | 0.0 | 84.83 Neigh | 0.0023558 | 0.0023558 | 0.0023558 | 0.0 | 0.51 Comm | 0.015452 | 0.015452 | 0.015452 | 0.0 | 3.34 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.14 Other | | 0.05161 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12971 ave 12971 max 12971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12971 Ave neighs/atom = 111.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33779 -393.04559 -393.04559 -11.243389 4.0314994 -16.292444 -21.469224 -393.04559 0 33800 -393.0456 -393.0456 -2.7154887 -0.65847612 -2.1322974 -5.3556927 -393.0456 0 33900 -393.0456 -393.0456 0.26121691 -0.35723147 0.41942978 0.7214524 -393.0456 0 34000 -393.0456 -393.0456 -0.12894288 -0.3865872 -0.019373128 0.019131685 -393.0456 0 34100 -393.0456 -393.0456 -0.009288763 -0.023266612 0.018465016 -0.023064693 -393.0456 0 34200 -393.0456 -393.0456 -0.011406785 -0.013272295 -0.0091709913 -0.011777068 -393.0456 0 34300 -393.0456 -393.0456 -0.00021788281 -0.00031455675 -0.00010815254 -0.00023093915 -393.0456 0 34346 -393.0456 -393.0456 -1.8864063e-06 -2.394227e-06 -1.4065338e-06 -1.8584581e-06 -393.0456 0 Loop time of 0.475754 on 1 procs for 567 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.045592796 -393.045601688 -393.045601688 Force two-norm initial, final = 0.0341748 4.50804e-09 Force max component initial, final = 0.0258264 2.88007e-09 Final line search alpha, max atom move = 1 2.88007e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41988 | 0.41988 | 0.41988 | 0.0 | 88.26 Neigh | 0.0017643 | 0.0017643 | 0.0017643 | 0.0 | 0.37 Comm | 0.012362 | 0.012362 | 0.012362 | 0.0 | 2.60 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.11 Other | | 0.04112 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34346 -393.04852 -393.04852 -11.86209 4.3406705 -17.305321 -22.621619 -393.04852 0 34400 -393.04853 -393.04853 0.16629923 0.29261832 -1.0891982 1.2954776 -393.04853 0 34500 -393.04853 -393.04853 0.20752584 -0.040584488 0.20715685 0.45600516 -393.04853 0 34600 -393.04853 -393.04853 -0.057223431 -0.065773474 -0.085859236 -0.020037583 -393.04853 0 34700 -393.04853 -393.04853 1.9919981e-05 -0.00031492968 0.00056017943 -0.00018548981 -393.04853 0 34800 -393.04853 -393.04853 -9.1213252e-08 -1.3413325e-05 1.3907143e-05 -7.6745834e-07 -393.04853 0 34900 -393.04853 -393.04853 -1.1654975e-07 -1.0704174e-07 -1.4529304e-07 -9.731447e-08 -393.04853 0 35000 -393.04853 -393.04853 3.6181637e-08 3.8801414e-08 1.6755702e-08 5.2987795e-08 -393.04853 0 35037 -393.04853 -393.04853 1.9093898e-09 5.4355771e-10 -3.4982409e-09 8.6828527e-09 -393.04853 0 Loop time of 0.941116 on 1 procs for 691 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 = -393.048521818 -393.048531707 -393.048531707 Force two-norm initial, final = 0.0361188 1.15709e-11 Force max component initial, final = 0.0272123 1.04449e-11 Final line search alpha, max atom move = 1 1.04449e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7736 | 0.7736 | 0.7736 | 0.0 | 82.20 Neigh | 0.018618 | 0.018618 | 0.018618 | 0.0 | 1.98 Comm | 0.047726 | 0.047726 | 0.047726 | 0.0 | 5.07 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.07 Other | | 0.1003 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35037 -393.05167 -393.05167 -12.360802 4.8415704 -18.28422 -23.639755 -393.05167 0 35100 -393.05168 -393.05168 0.005201911 0.056908893 0.0059475688 -0.047250729 -393.05168 0 35200 -393.05168 -393.05168 -0.0092826933 0.054135503 -0.073022952 -0.0089606309 -393.05168 0 35300 -393.05168 -393.05168 -0.022588019 -0.032712841 -0.028947614 -0.0061036024 -393.05168 0 35400 -393.05168 -393.05168 0.0022831575 0.0093869826 -0.01382949 0.011291979 -393.05168 0 35500 -393.05168 -393.05168 -2.6951266e-08 2.1276801e-07 -2.7140732e-08 -2.6648108e-07 -393.05168 0 35589 -393.05168 -393.05168 -6.2347927e-09 -5.3275997e-09 -5.2395345e-09 -8.1372438e-09 -393.05168 0 Loop time of 0.734181 on 1 procs for 552 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 = -393.051666259 -393.051677117 -393.051677117 Force two-norm initial, final = 0.0379412 1.6494e-11 Force max component initial, final = 0.0284365 9.78838e-12 Final line search alpha, max atom move = 1 9.78838e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66417 | 0.66417 | 0.66417 | 0.0 | 90.46 Neigh | 0.0036337 | 0.0036337 | 0.0036337 | 0.0 | 0.49 Comm | 0.012438 | 0.012438 | 0.012438 | 0.0 | 1.69 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.08 Other | | 0.05328 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35589 -393.05502 -393.05502 -12.765107 5.5259672 -19.239871 -24.581417 -393.05502 0 35600 -393.05503 -393.05503 -16.811432 -21.332281 -14.718952 -14.383064 -393.05503 0 35700 -393.05503 -393.05503 -0.195805 -1.1170667 1.1001189 -0.57046717 -393.05503 0 35800 -393.05503 -393.05503 0.078912749 0.35985086 -0.097592051 -0.02552056 -393.05503 0 35900 -393.05503 -393.05503 -0.069187081 -0.12492983 -9.1310194e-05 -0.082540101 -393.05503 0 36000 -393.05503 -393.05503 -5.7800306e-05 -0.00011541574 -8.6313756e-05 2.8328583e-05 -393.05503 0 36100 -393.05503 -393.05503 1.9951062e-05 9.9063774e-06 -1.3946972e-06 5.1341505e-05 -393.05503 0 36200 -393.05503 -393.05503 1.4919035e-09 -7.6957215e-08 -5.6208465e-10 8.199501e-08 -393.05503 0 36277 -393.05503 -393.05503 -4.5655953e-08 -1.5473029e-08 -1.2845937e-08 -1.0864889e-07 -393.05503 0 Loop time of 0.632193 on 1 procs for 688 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 = -393.055020585 -393.055032368 -393.055032368 Force two-norm initial, final = 0.0397078 1.34348e-10 Force max component initial, final = 0.0295687 1.30693e-10 Final line search alpha, max atom move = 1 1.30693e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51331 | 0.51331 | 0.51331 | 0.0 | 81.19 Neigh | 0.0039334 | 0.0039334 | 0.0039334 | 0.0 | 0.62 Comm | 0.016307 | 0.016307 | 0.016307 | 0.0 | 2.58 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.12 Other | | 0.09778 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36277 -393.05858 -393.05858 -13.053101 6.4056754 -20.173556 -25.391421 -393.05858 0 36300 -393.05859 -393.05859 2.4825936 2.0582259 0.45469216 4.9348628 -393.05859 0 36400 -393.05859 -393.05859 -0.98936552 -0.36208346 -2.0394311 -0.56658203 -393.05859 0 36500 -393.05859 -393.05859 0.011849607 0.016742496 -0.2043722 0.22317852 -393.05859 0 36600 -393.05859 -393.05859 0.010039172 0.018785203 -0.03760124 0.048933554 -393.05859 0 36700 -393.05859 -393.05859 -0.00067430322 0.0041455657 -0.0080723252 0.0019038498 -393.05859 0 36800 -393.05859 -393.05859 -1.3162807e-05 -1.4516608e-05 -2.6167378e-06 -2.2355075e-05 -393.05859 0 36900 -393.05859 -393.05859 -5.9155654e-08 8.6608856e-08 -1.805515e-07 -8.352432e-08 -393.05859 0 37000 -393.05859 -393.05859 -5.8308713e-08 -4.1081579e-08 -7.4592199e-08 -5.925236e-08 -393.05859 0 37074 -393.05859 -393.05859 2.8201483e-10 1.2661971e-09 -1.7268385e-09 1.3066858e-09 -393.05859 0 Loop time of 1.09289 on 1 procs for 797 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 = -393.058577636 -393.058590288 -393.058590288 Force two-norm initial, final = 0.0413814 9.23781e-12 Force max component initial, final = 0.0305425 2.07714e-12 Final line search alpha, max atom move = 1 2.07714e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93588 | 0.93588 | 0.93588 | 0.0 | 85.63 Neigh | 0.0044341 | 0.0044341 | 0.0044341 | 0.0 | 0.41 Comm | 0.034648 | 0.034648 | 0.034648 | 0.0 | 3.17 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.07 Other | | 0.117 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37074 -393.06233 -393.06233 -13.220792 7.4902812 -21.075096 -26.077562 -393.06233 0 37100 -393.06234 -393.06234 1.3028765 3.857204 3.4440264 -3.392601 -393.06234 0 37200 -393.06234 -393.06234 0.75947381 0.83518948 1.3472443 0.095987706 -393.06234 0 37300 -393.06234 -393.06234 0.18081241 0.045959966 0.10856334 0.38791392 -393.06234 0 37400 -393.06234 -393.06234 0.11411043 0.11347077 0.21334299 0.015517532 -393.06234 0 37500 -393.06234 -393.06234 -0.04237868 -0.046161289 -0.024318862 -0.056655887 -393.06234 0 37600 -393.06234 -393.06234 -9.6883595e-09 3.3312329e-06 7.9912768e-06 -1.1351575e-05 -393.06234 0 37648 -393.06234 -393.06234 -2.2674317e-08 6.1455998e-08 2.2862844e-07 -3.5810739e-07 -393.06234 0 Loop time of 0.802195 on 1 procs for 574 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 = -393.062328551 -393.062341997 -393.062341997 Force two-norm initial, final = 0.0429768 1.97939e-09 Force max component initial, final = 0.0313672 4.30747e-10 Final line search alpha, max atom move = 1 4.30747e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65507 | 0.65507 | 0.65507 | 0.0 | 81.66 Neigh | 0.0030413 | 0.0030413 | 0.0030413 | 0.0 | 0.38 Comm | 0.041863 | 0.041863 | 0.041863 | 0.0 | 5.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.08 Other | | 0.1015 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37648 -393.06626 -393.06626 -13.267958 8.7755359 -21.949341 -26.63007 -393.06626 0 37700 -393.06628 -393.06628 -0.26236877 -0.58131402 -0.055638697 -0.15015359 -393.06628 0 37760 -393.06628 -393.06628 0.012492206 0.04786181 -0.021997673 0.01161248 -393.06628 0 Loop time of 0.165648 on 1 procs for 112 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 = -393.066262682 -393.066276834 -393.066276834 Force two-norm initial, final = 0.0445052 6.92315e-05 Force max component initial, final = 0.0320311 5.75669e-05 Final line search alpha, max atom move = 1 5.75669e-05 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11239 | 0.11239 | 0.11239 | 0.0 | 67.85 Neigh | 0.0029716 | 0.0029716 | 0.0029716 | 0.0 | 1.79 Comm | 0.026656 | 0.026656 | 0.026656 | 0.0 | 16.09 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.06 Other | | 0.0235 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37760 -393.07037 -393.07037 -13.166172 10.318858 -22.798828 -27.018547 -393.07037 0 37800 -393.07038 -393.07038 1.1398029 6.521662 1.1263568 -4.2286101 -393.07038 0 37900 -393.07038 -393.07038 0.011985884 0.0097954503 0.010117789 0.016044412 -393.07038 0 38000 -393.07038 -393.07038 0.00048386478 0.0020846233 0.0023046924 -0.0029377214 -393.07038 0 38100 -393.07038 -393.07038 7.1068433e-06 9.9883402e-06 3.4993362e-06 7.8328534e-06 -393.07038 0 38194 -393.07038 -393.07038 1.8790378e-09 6.0139826e-10 1.2025095e-09 3.8332056e-09 -393.07038 0 Loop time of 0.269564 on 1 procs for 434 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 = -393.070367513 -393.070382297 -393.070382297 Force two-norm initial, final = 0.0459794 1.33647e-11 Force max component initial, final = 0.0324977 4.61057e-12 Final line search alpha, max atom move = 1 4.61057e-12 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22837 | 0.22837 | 0.22837 | 0.0 | 84.72 Neigh | 0.0036705 | 0.0036705 | 0.0036705 | 0.0 | 1.36 Comm | 0.0089383 | 0.0089383 | 0.0089383 | 0.0 | 3.32 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.14 Other | | 0.02815 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38194 -393.07463 -393.07463 -12.9601 11.968426 -23.5708 -27.277926 -393.07463 0 38200 -393.07464 -393.07464 14.048935 12.323648 16.77889 13.044265 -393.07464 0 38300 -393.07464 -393.07464 1.2541429 1.0112563 2.3161189 0.43505349 -393.07464 0 38400 -393.07464 -393.07464 0.27640184 0.12897031 0.11770785 0.58252736 -393.07464 0 38500 -393.07464 -393.07464 0.33559677 0.24442727 0.20024944 0.56211359 -393.07464 0 38600 -393.07464 -393.07464 0.0024091725 0.044384616 0.0021407959 -0.039297895 -393.07464 0 38662 -393.07464 -393.07464 2.6263356e-05 -0.00038023711 0.00022186116 0.00023716601 -393.07464 0 Loop time of 0.375938 on 1 procs for 468 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 = -393.074628789 -393.074643998 -393.074643998 Force two-norm initial, final = 0.0473701 1.27932e-06 Force max component initial, final = 0.032809 4.57319e-07 Final line search alpha, max atom move = 1 4.57319e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32791 | 0.32791 | 0.32791 | 0.0 | 87.22 Neigh | 0.0052607 | 0.0052607 | 0.0052607 | 0.0 | 1.40 Comm | 0.010126 | 0.010126 | 0.010126 | 0.0 | 2.69 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.11 Other | | 0.03213 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38662 -393.07903 -393.07903 -12.617255 13.85979 -24.331951 -27.379602 -393.07903 0 38700 -393.07905 -393.07905 0.044103946 1.2303443 -0.27659867 -0.82143376 -393.07905 0 38800 -393.07905 -393.07905 0.21156866 -0.5443628 0.18200833 0.99706046 -393.07905 0 38900 -393.07905 -393.07905 0.15144953 0.031510137 0.57020887 -0.14737043 -393.07905 0 39000 -393.07905 -393.07905 0.15038382 0.24074197 0.29942054 -0.089011049 -393.07905 0 39100 -393.07905 -393.07905 -0.0012389326 -0.00017765361 -0.00076774979 -0.0027713942 -393.07905 0 39200 -393.07905 -393.07905 0.00011057593 0.00084522993 -0.0016245622 0.0011110601 -393.07905 0 39239 -393.07905 -393.07905 0.00017544684 0.00022804631 0.000342994 -4.4699795e-05 -393.07905 0 Loop time of 0.703429 on 1 procs for 577 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 = -393.079030102 -393.079045652 -393.079045652 Force two-norm initial, final = 0.0487685 5.02279e-07 Force max component initial, final = 0.0329307 4.12534e-07 Final line search alpha, max atom move = 1 4.12534e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59594 | 0.59594 | 0.59594 | 0.0 | 84.72 Neigh | 0.0059383 | 0.0059383 | 0.0059383 | 0.0 | 0.84 Comm | 0.013959 | 0.013959 | 0.013959 | 0.0 | 1.98 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.09 Other | | 0.08688 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39239 -393.08355 -393.08355 -12.137587 15.939105 -25.043685 -27.30818 -393.08355 0 39300 -393.08357 -393.08357 -0.9038995 -3.8545871 0.60691728 0.5359713 -393.08357 0 39400 -393.08357 -393.08357 0.00049939061 0.023957015 -0.011680964 -0.010777879 -393.08357 0 39500 -393.08357 -393.08357 0.054665406 0.070798478 0.028201611 0.06499613 -393.08357 0 39600 -393.08357 -393.08357 0.002529432 0.0049055133 -0.00067663307 0.0033594157 -393.08357 0 39700 -393.08357 -393.08357 -5.2519964e-08 2.4617155e-07 5.4865361e-07 -9.5238504e-07 -393.08357 0 39795 -393.08357 -393.08357 -4.8426852e-09 8.7062827e-10 -1.2426142e-08 -2.9725421e-09 -393.08357 0 Loop time of 0.389511 on 1 procs for 556 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.083553311 -393.083569067 -393.083569067 Force two-norm initial, final = 0.0501469 1.61755e-11 Force max component initial, final = 0.0328441 1.49452e-11 Final line search alpha, max atom move = 1 1.49452e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32707 | 0.32707 | 0.32707 | 0.0 | 83.97 Neigh | 0.0050788 | 0.0050788 | 0.0050788 | 0.0 | 1.30 Comm | 0.013061 | 0.013061 | 0.013061 | 0.0 | 3.35 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.14 Other | | 0.04365 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39795 -393.08818 -393.08818 -11.537547 18.189122 -25.72075 -27.081013 -393.08818 0 39800 -393.08819 -393.08819 -6.5744355 9.216494 18.574728 -47.514529 -393.08819 0 39900 -393.08819 -393.08819 0.73622001 0.80165163 0.21322948 1.1937789 -393.08819 0 40000 -393.08819 -393.08819 -0.10622606 0.22639457 -0.47509192 -0.069980848 -393.08819 0 40100 -393.08819 -393.08819 -0.22450772 -0.082957877 -0.38908492 -0.20148036 -393.08819 0 40200 -393.08819 -393.08819 -0.01697449 -0.016193647 -0.01440687 -0.020322952 -393.08819 0 40300 -393.08819 -393.08819 0.0030609582 0.0015710159 0.0043164482 0.0032954103 -393.08819 0 40400 -393.08819 -393.08819 0.00029352133 0.00034807951 0.00017401907 0.00035846541 -393.08819 0 40500 -393.08819 -393.08819 1.1927722e-07 7.3007518e-08 1.5937162e-07 1.2545252e-07 -393.08819 0 40522 -393.08819 -393.08819 2.9159606e-07 3.8585546e-07 2.2237781e-07 2.6655491e-07 -393.08819 0 Loop time of 0.824137 on 1 procs for 727 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 = -393.088178351 -393.088194173 -393.088194173 Force two-norm initial, final = 0.0515517 1.15258e-09 Force max component initial, final = 0.0325703 4.64046e-10 Final line search alpha, max atom move = 1 4.64046e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71076 | 0.71076 | 0.71076 | 0.0 | 86.24 Neigh | 0.0051606 | 0.0051606 | 0.0051606 | 0.0 | 0.63 Comm | 0.036993 | 0.036993 | 0.036993 | 0.0 | 4.49 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.08 Other | | 0.07044 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40522 -393.09288 -393.09288 -10.807761 20.603752 -26.344294 -26.682743 -393.09288 0 40600 -393.0929 -393.0929 -0.4467258 -0.92600458 -0.6145034 0.20033059 -393.0929 0 40692 -393.0929 -393.0929 0.021109667 0.011720075 0.0067381314 0.044870795 -393.0929 0 Loop time of 0.115283 on 1 procs for 170 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.092883337 -393.092899074 -393.092899074 Force two-norm initial, final = 0.0529848 5.64241e-05 Force max component initial, final = 0.0320907 5.39656e-05 Final line search alpha, max atom move = 1 5.39656e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096249 | 0.096249 | 0.096249 | 0.0 | 83.49 Neigh | 0.0026531 | 0.0026531 | 0.0026531 | 0.0 | 2.30 Comm | 0.0038829 | 0.0038829 | 0.0038829 | 0.0 | 3.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.13 Other | | 0.01232 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40692 -393.09764 -393.09764 -9.9469877 23.163022 -26.918181 -26.085804 -393.09764 0 40700 -393.09766 -393.09766 -0.17008576 -5.2475899 2.1946374 2.5426952 -393.09766 0 40800 -393.09766 -393.09766 -0.2021377 0.0077603273 -0.3816033 -0.23257013 -393.09766 0 40900 -393.09766 -393.09766 0.0099033983 -0.0014068904 0.024602666 0.0065144197 -393.09766 0 41000 -393.09766 -393.09766 -0.0064184669 -0.0057650201 -0.007978857 -0.0055115237 -393.09766 0 41100 -393.09766 -393.09766 -2.4717902e-06 -7.2979939e-05 -8.2914438e-05 0.00014847901 -393.09766 0 41200 -393.09766 -393.09766 -4.4288057e-08 -5.0777809e-08 -1.8888927e-08 -6.3197434e-08 -393.09766 0 41228 -393.09766 -393.09766 -6.424172e-09 -9.9682964e-09 -7.1650502e-09 -2.1391692e-09 -393.09766 0 Loop time of 0.435313 on 1 procs for 536 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.097644628 -393.097660146 -393.097660146 Force two-norm initial, final = 0.0544498 1.52814e-11 Force max component initial, final = 0.0323734 1.19878e-11 Final line search alpha, max atom move = 1 1.19878e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36963 | 0.36963 | 0.36963 | 0.0 | 84.91 Neigh | 0.0033202 | 0.0033202 | 0.0033202 | 0.0 | 0.76 Comm | 0.011647 | 0.011647 | 0.011647 | 0.0 | 2.68 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.13 Other | | 0.05005 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41228 -393.10244 -393.10244 -9.00543 25.805562 -27.454574 -25.367278 -393.10244 0 41300 -393.10245 -393.10245 0.29790717 -0.076070941 0.26680166 0.70299079 -393.10245 0 41400 -393.10245 -393.10245 0.072408603 0.12348579 0.0070105456 0.08672947 -393.10245 0 41500 -393.10245 -393.10245 0.025557325 0.020967566 -0.072864816 0.12856923 -393.10245 0 41600 -393.10245 -393.10245 0.026090167 0.043332567 0.042652655 -0.0077147201 -393.10245 0 41700 -393.10245 -393.10245 -4.5633786e-05 0.00026299186 0.00026898328 -0.0006688765 -393.10245 0 41800 -393.10245 -393.10245 -4.2127717e-06 -3.00376e-06 -2.8138168e-06 -6.8207382e-06 -393.10245 0 41900 -393.10245 -393.10245 -4.5134729e-08 -1.9138151e-08 -5.1442108e-08 -6.4823929e-08 -393.10245 0 41962 -393.10245 -393.10245 7.6694539e-09 6.0936401e-09 1.1549878e-08 5.3648432e-09 -393.10245 0 Loop time of 0.481798 on 1 procs for 734 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 = -393.102436988 -393.102452142 -393.102452142 Force two-norm initial, final = 0.055998 1.94784e-11 Force max component initial, final = 0.0330179 1.38905e-11 Final line search alpha, max atom move = 1 1.38905e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39894 | 0.39894 | 0.39894 | 0.0 | 82.80 Neigh | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.44 Comm | 0.01542 | 0.01542 | 0.01542 | 0.0 | 3.20 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.14 Other | | 0.06454 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12975 Ave neighs/atom = 111.853 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41962 -393.10723 -393.10723 -7.9533812 28.529187 -27.935107 -24.454223 -393.10723 0 42000 -393.10725 -393.10725 -0.28814372 0.018876072 -2.5103836 1.6270764 -393.10725 0 42100 -393.10725 -393.10725 -0.14949535 0.3669428 -1.141205 0.32577619 -393.10725 0 42200 -393.10725 -393.10725 0.036728799 0.035143927 0.2246776 -0.14963513 -393.10725 0 42300 -393.10725 -393.10725 -0.067585128 -0.058442619 -0.15798076 0.013667996 -393.10725 0 42400 -393.10725 -393.10725 -0.0018675286 -0.0049719941 -9.7158227e-05 -0.0005334336 -393.10725 0 42500 -393.10725 -393.10725 -8.9552192e-05 1.63541e-05 -4.5532595e-05 -0.00023947808 -393.10725 0 42600 -393.10725 -393.10725 3.6925718e-06 7.4231332e-06 4.0496604e-06 -3.950781e-07 -393.10725 0 42700 -393.10725 -393.10725 2.6315124e-08 2.9147923e-08 1.6183975e-08 3.3613475e-08 -393.10725 0 42743 -393.10725 -393.10725 -1.163592e-11 2.5595942e-09 -1.3474727e-09 -1.2470292e-09 -393.10725 0 Loop time of 0.775247 on 1 procs for 781 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 = -393.107233679 -393.10724835 -393.10724835 Force two-norm initial, final = 0.0575865 6.7311e-12 Force max component initial, final = 0.0343098 3.07805e-12 Final line search alpha, max atom move = 1 3.07805e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66965 | 0.66965 | 0.66965 | 0.0 | 86.38 Neigh | 0.0033562 | 0.0033562 | 0.0033562 | 0.0 | 0.43 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 2.76 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.10 Other | | 0.07993 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12991 ave 12991 max 12991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12991 Ave neighs/atom = 111.991 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42743 -393.11201 -393.11201 -6.8238063 31.298874 -28.384562 -23.385731 -393.11201 0 42800 -393.11202 -393.11202 -0.84613816 0.28163511 -2.2149022 -0.60514739 -393.11202 0 42900 -393.11202 -393.11202 -0.00411524 -0.0001079178 -0.00012034665 -0.012117455 -393.11202 0 43000 -393.11202 -393.11202 -0.001426546 0.0077444906 -0.0083438775 -0.003680251 -393.11202 0 43100 -393.11202 -393.11202 -1.8142213e-05 0.0027096001 -0.0025387791 -0.00022524758 -393.11202 0 43200 -393.11202 -393.11202 -1.8463938e-07 -1.5531704e-06 4.6094891e-07 5.3830337e-07 -393.11202 0 43278 -393.11202 -393.11202 -7.1031999e-09 -2.4569325e-09 -6.9619234e-09 -1.1890744e-08 -393.11202 0 Loop time of 0.568862 on 1 procs for 535 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.112006692 -393.112020764 -393.112020764 Force two-norm initial, final = 0.0592534 1.85596e-11 Force max component initial, final = 0.0376402 1.43001e-11 Final line search alpha, max atom move = 1 1.43001e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48793 | 0.48793 | 0.48793 | 0.0 | 85.77 Neigh | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.26 Comm | 0.01332 | 0.01332 | 0.01332 | 0.0 | 2.34 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.10 Other | | 0.06546 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13007 ave 13007 max 13007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13007 Ave neighs/atom = 112.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43278 -393.11673 -393.11673 -5.6259857 34.047023 -28.776978 -22.148002 -393.11673 0 43300 -393.11674 -393.11674 0.10700001 2.0668905 -0.58399685 -1.1618936 -393.11674 0 43400 -393.11674 -393.11674 -0.066917742 -0.38378423 0.16230775 0.02072326 -393.11674 0 43500 -393.11674 -393.11674 -0.037011106 0.33560586 -0.10421467 -0.34242451 -393.11674 0 43600 -393.11674 -393.11674 -0.0025433035 0.058736996 -0.069893657 0.003526751 -393.11674 0 43700 -393.11674 -393.11674 0.0018862941 0.0020984201 0.0074235962 -0.0038631342 -393.11674 0 43800 -393.11674 -393.11674 0.0031383131 0.00063439962 0.0027967198 0.0059838199 -393.11674 0 43900 -393.11674 -393.11674 0.0008819762 0.0056885117 2.5921643e-05 -0.0030685047 -393.11674 0 44000 -393.11674 -393.11674 -3.7145489e-05 -0.00010507464 5.04864e-05 -5.6848228e-05 -393.11674 0 44042 -393.11674 -393.11674 -1.8491695e-08 -2.130703e-06 -8.5569608e-07 2.930924e-06 -393.11674 0 Loop time of 0.525346 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.116726974 -393.116740344 -393.116740344 Force two-norm initial, final = 0.0609325 2.11317e-08 Force max component initial, final = 0.0409447 4.91534e-09 Final line search alpha, max atom move = 1 4.91534e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44677 | 0.44677 | 0.44677 | 0.0 | 85.04 Neigh | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 0.34 Comm | 0.017336 | 0.017336 | 0.017336 | 0.0 | 3.30 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.14 Other | | 0.05856 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13023 ave 13023 max 13023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13023 Ave neighs/atom = 112.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44042 -393.12136 -393.12136 -4.3855589 36.74329 -29.12761 -20.772357 -393.12136 0 44100 -393.12138 -393.12138 -0.2957326 -0.22627775 -0.16563451 -0.49528554 -393.12138 0 44200 -393.12138 -393.12138 0.067286071 0.10755565 0.047080368 0.047222194 -393.12138 0 44300 -393.12138 -393.12138 -0.005218824 -0.013489785 0.021318115 -0.023484803 -393.12138 0 44400 -393.12138 -393.12138 -0.02151077 -0.00024196323 -0.038765065 -0.025525282 -393.12138 0 44500 -393.12138 -393.12138 -3.1134485e-07 -7.8105344e-07 -1.1842136e-07 -3.4559732e-08 -393.12138 0 44597 -393.12138 -393.12138 -4.6393605e-09 1.31294e-07 5.3085498e-08 -1.9829758e-07 -393.12138 0 Loop time of 0.369458 on 1 procs for 555 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 = -393.121364667 -393.121377265 -393.121377265 Force two-norm initial, final = 0.0626342 2.95742e-10 Force max component initial, final = 0.0441868 2.38473e-10 Final line search alpha, max atom move = 1 2.38473e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31405 | 0.31405 | 0.31405 | 0.0 | 85.00 Neigh | 0.0021119 | 0.0021119 | 0.0021119 | 0.0 | 0.57 Comm | 0.012423 | 0.012423 | 0.012423 | 0.0 | 3.36 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.13 Other | | 0.04028 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44597 -393.12589 -393.12589 -3.1320791 39.321331 -29.434447 -19.283121 -393.12589 0 44600 -393.12589 -393.12589 -0.90760913 -2.6040751 12.769231 -12.887983 -393.12589 0 44700 -393.1259 -393.1259 -0.0046965179 0.0029020029 -0.026458379 0.009466822 -393.1259 0 44800 -393.1259 -393.1259 -0.0039078716 -0.0017664363 -2.615618e-05 -0.0099310224 -393.1259 0 44900 -393.1259 -393.1259 -0.00011991019 -0.0013237588 -0.00029869766 0.0012627258 -393.1259 0 44913 -393.1259 -393.1259 0.00014969124 -0.00062146172 0.00041040642 0.00066012901 -393.1259 0 Loop time of 0.434663 on 1 procs for 316 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.125889462 -393.125901237 -393.125901237 Force two-norm initial, final = 0.0643108 1.32748e-06 Force max component initial, final = 0.0472867 7.93866e-07 Final line search alpha, max atom move = 1 7.93866e-07 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37532 | 0.37532 | 0.37532 | 0.0 | 86.35 Neigh | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.41 Comm | 0.031953 | 0.031953 | 0.031953 | 0.0 | 7.35 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.07 Other | | 0.02522 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13215 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13215 Ave neighs/atom = 113.922 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44913 -393.13027 -393.13027 -2.104887 41.580684 -29.757033 -18.138312 -393.13027 0 45000 -393.13028 -393.13028 -0.041762888 -0.042455235 0.041331922 -0.12416535 -393.13028 0 45100 -393.13028 -393.13028 -0.00059245454 -0.0003759722 -0.00034038295 -0.0010610085 -393.13028 0 45200 -393.13028 -393.13028 -0.0048635003 -0.0066024464 -0.0015443432 -0.0064437113 -393.13028 0 45300 -393.13028 -393.13028 0.00022939067 0.00019145498 0.0002069102 0.00028980682 -393.13028 0 45400 -393.13028 -393.13028 -7.0014649e-09 -3.6311767e-08 1.5583846e-08 -2.7647396e-10 -393.13028 0 45404 -393.13028 -393.13028 -2.5807074e-08 -1.6452817e-08 -2.0356244e-08 -4.0612161e-08 -393.13028 0 Loop time of 0.358565 on 1 procs for 491 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.130271527 -393.13028256 -393.13028256 Force two-norm initial, final = 0.065997 6.48358e-11 Force max component initial, final = 0.0500035 4.88396e-11 Final line search alpha, max atom move = 1 4.88396e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31243 | 0.31243 | 0.31243 | 0.0 | 87.13 Neigh | 0.002142 | 0.002142 | 0.002142 | 0.0 | 0.60 Comm | 0.010288 | 0.010288 | 0.010288 | 0.0 | 2.87 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.12 Other | | 0.03319 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13231 ave 13231 max 13231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13231 Ave neighs/atom = 114.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45404 -393.13448 -393.13448 -1.1491346 43.575796 -30.042662 -16.980538 -393.13448 0 45500 -393.13449 -393.13449 -0.14568314 -0.22757451 -0.064572055 -0.14490285 -393.13449 0 45600 -393.13449 -393.13449 -0.12716677 -0.060324091 -0.18252392 -0.13865231 -393.13449 0 45700 -393.13449 -393.13449 -0.15852702 -0.061373206 -0.22945594 -0.1847519 -393.13449 0 45800 -393.13449 -393.13449 0.00053318 -0.063723588 -0.0028674023 0.06819053 -393.13449 0 45900 -393.13449 -393.13449 -3.4523375e-05 -0.00017331237 9.9087256e-05 -2.9345013e-05 -393.13449 0 46000 -393.13449 -393.13449 -3.6426743e-06 -3.2599687e-06 -3.2181791e-06 -4.449875e-06 -393.13449 0 46100 -393.13449 -393.13449 -3.813647e-09 -3.170403e-09 -5.7213025e-09 -2.5492355e-09 -393.13449 0 46110 -393.13449 -393.13449 8.0076996e-09 7.5959637e-09 6.2066521e-09 1.0220483e-08 -393.13449 0 Loop time of 0.694047 on 1 procs for 706 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.134482374 -393.134492638 -393.134492638 Force two-norm initial, final = 0.0675033 2.188e-11 Force max component initial, final = 0.0524025 1.2291e-11 Final line search alpha, max atom move = 1 1.2291e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58324 | 0.58324 | 0.58324 | 0.0 | 84.04 Neigh | 0.002389 | 0.002389 | 0.002389 | 0.0 | 0.34 Comm | 0.039367 | 0.039367 | 0.039367 | 0.0 | 5.67 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.09 Other | | 0.06829 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13247 ave 13247 max 13247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13247 Ave neighs/atom = 114.198 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46110 -393.13849 -393.13849 -0.26886916 45.257781 -30.320168 -15.744221 -393.13849 0 46200 -393.1385 -393.1385 0.97938201 -0.025774777 1.6297618 1.334159 -393.1385 0 46300 -393.1385 -393.1385 -0.044696405 -0.042771953 -0.023414363 -0.0679029 -393.1385 0 46400 -393.1385 -393.1385 0.015360869 0.0022115731 0.0087469948 0.035124039 -393.1385 0 46500 -393.1385 -393.1385 0.0010733927 0.0011290112 0.00093657443 0.0011545926 -393.1385 0 46571 -393.1385 -393.1385 -1.6532993e-06 -2.5969952e-06 -5.1103452e-07 -1.851868e-06 -393.1385 0 Loop time of 0.634964 on 1 procs for 461 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 = -393.138493974 -393.138503445 -393.138503445 Force two-norm initial, final = 0.0687604 5.24085e-09 Force max component initial, final = 0.054425 3.12282e-09 Final line search alpha, max atom move = 1 3.12282e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54257 | 0.54257 | 0.54257 | 0.0 | 85.45 Neigh | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.14 Comm | 0.043215 | 0.043215 | 0.043215 | 0.0 | 6.81 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.08 Other | | 0.04771 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13247 ave 13247 max 13247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13247 Ave neighs/atom = 114.198 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46571 -393.14228 -393.14228 0.52360871 46.578252 -30.579283 -14.428143 -393.14228 0 46600 -393.14229 -393.14229 1.8524147 1.6498549 1.9823397 1.9250495 -393.14229 0 46700 -393.14229 -393.14229 -0.010094563 -0.015619179 -0.0019054201 -0.012759091 -393.14229 0 46800 -393.14229 -393.14229 -1.040098e-05 -0.0002124037 0.00031683292 -0.00013563216 -393.14229 0 46900 -393.14229 -393.14229 4.4119563e-07 4.2507078e-06 4.3495155e-06 -7.2766365e-06 -393.14229 0 47000 -393.14229 -393.14229 6.3460865e-09 2.2351462e-08 4.0322888e-08 -4.3636091e-08 -393.14229 0 47003 -393.14229 -393.14229 1.6847565e-11 1.6706373e-09 -2.24198e-09 6.2188537e-10 -393.14229 0 Loop time of 0.277889 on 1 procs for 432 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 = -393.142279241 -393.142287905 -393.142287905 Force two-norm initial, final = 0.0697023 5.17869e-12 Force max component initial, final = 0.0560128 2.69623e-12 Final line search alpha, max atom move = 1 2.69623e-12 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23715 | 0.23715 | 0.23715 | 0.0 | 85.34 Neigh | 0.0018053 | 0.0018053 | 0.0018053 | 0.0 | 0.65 Comm | 0.0090013 | 0.0090013 | 0.0090013 | 0.0 | 3.24 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.15 Other | | 0.02944 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13247 ave 13247 max 13247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13247 Ave neighs/atom = 114.198 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47003 -393.14581 -393.14581 1.1746733 47.407948 -30.829257 -13.054671 -393.14581 0 47100 -393.14582 -393.14582 -0.06139566 0.07138977 -0.36975467 0.11417792 -393.14582 0 47154 -393.14582 -393.14582 -0.0083064736 -0.012190858 -0.0068223413 -0.0059062215 -393.14582 0 Loop time of 0.115141 on 1 procs for 151 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 = -393.145812515 -393.145820374 -393.145820374 Force two-norm initial, final = 0.070206 4.70033e-05 Force max component initial, final = 0.0570105 1.46592e-05 Final line search alpha, max atom move = 1 1.46592e-05 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099185 | 0.099185 | 0.099185 | 0.0 | 86.14 Neigh | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 1.31 Comm | 0.0034499 | 0.0034499 | 0.0034499 | 0.0 | 3.00 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.12 Other | | 0.01084 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13247 ave 13247 max 13247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13247 Ave neighs/atom = 114.198 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47154 -393.14907 -393.14907 1.6310374 47.670576 -31.088156 -11.689308 -393.14907 0 47200 -393.14908 -393.14908 -0.2201987 -0.23862826 -0.89555376 0.47358592 -393.14908 0 47300 -393.14908 -393.14908 -0.046042286 -0.50918627 0.12658448 0.24447493 -393.14908 0 47400 -393.14908 -393.14908 0.0018562522 -0.18139468 0.14242394 0.044539497 -393.14908 0 47500 -393.14908 -393.14908 0.025423062 -0.027232984 0.10696953 -0.0034673584 -393.14908 0 47600 -393.14908 -393.14908 -0.0010106137 -0.0013233321 -0.00066130899 -0.0010472 -393.14908 0 47700 -393.14908 -393.14908 -1.3623329e-07 -1.2822998e-06 -2.3604682e-06 3.2340682e-06 -393.14908 0 47800 -393.14908 -393.14908 6.7062026e-08 6.7319757e-08 1.4718021e-08 1.191483e-07 -393.14908 0 47900 -393.14908 -393.14908 -9.5176277e-10 -4.2638706e-10 -4.411651e-10 -1.9877362e-09 -393.14908 0 47904 -393.14908 -393.14908 1.0700831e-09 4.3513949e-09 -1.6911979e-10 -9.7202569e-10 -393.14908 0 Loop time of 0.487936 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.149070109 -393.149077189 -393.149077189 Force two-norm initial, final = 0.0702125 5.82833e-12 Force max component initial, final = 0.0573264 5.23243e-12 Final line search alpha, max atom move = 1 5.23243e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41764 | 0.41764 | 0.41764 | 0.0 | 85.59 Neigh | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.17 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 3.25 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.15 Other | | 0.05272 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13247 ave 13247 max 13247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13247 Ave neighs/atom = 114.198 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47904 -393.15203 -393.15203 1.7386724 47.182697 -31.370911 -10.595768 -393.15203 0 48000 -393.15204 -393.15204 -0.00041123825 0.00087886864 0.00042093775 -0.0025335212 -393.15204 0 48022 -393.15204 -393.15204 -0.0050784207 -0.0036090568 -0.0046568677 -0.0069693374 -393.15204 0 Loop time of 0.0707939 on 1 procs for 118 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.152031133 -393.152037515 -393.152037515 Force two-norm initial, final = 0.0696085 1.56337e-05 Force max component initial, final = 0.0567397 8.38113e-06 Final line search alpha, max atom move = 1 8.38113e-06 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060225 | 0.060225 | 0.060225 | 0.0 | 85.07 Neigh | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 1.29 Comm | 0.0023108 | 0.0023108 | 0.0023108 | 0.0 | 3.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.15 Other | | 0.007228 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13247 ave 13247 max 13247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13247 Ave neighs/atom = 114.198 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48022 -393.15468 -393.15468 1.4017005 45.811318 -31.725443 -9.8807729 -393.15468 0 48100 -393.15468 -393.15468 -0.021377514 -0.051048237 -0.012853092 -0.00023121252 -393.15468 0 48200 -393.15468 -393.15468 -0.038739369 0.0057640891 -0.097510365 -0.02447183 -393.15468 0 48250 -393.15468 -393.15468 -0.0038719618 -0.0035293674 -0.0060860046 -0.0020005133 -393.15468 0 Loop time of 0.156115 on 1 procs for 228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.154678942 -393.154684686 -393.154684686 Force two-norm initial, final = 0.0683026 9.30501e-06 Force max component initial, final = 0.0550906 7.31913e-06 Final line search alpha, max atom move = 1 7.31913e-06 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13288 | 0.13288 | 0.13288 | 0.0 | 85.12 Neigh | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.38 Comm | 0.0050552 | 0.0050552 | 0.0050552 | 0.0 | 3.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.16 Other | | 0.01729 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13248 ave 13248 max 13248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13248 Ave neighs/atom = 114.207 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48250 -393.157 -393.157 0.71714251 43.539583 -32.132733 -9.2554225 -393.157 0 48300 -393.15701 -393.15701 -0.73266204 -1.1025312 -0.8029471 -0.29250776 -393.15701 0 48400 -393.15701 -393.15701 -0.031420905 -0.0020201915 -0.051097541 -0.041144983 -393.15701 0 48500 -393.15701 -393.15701 -0.027050334 -0.0081687868 -0.00023222396 -0.072749992 -393.15701 0 48600 -393.15701 -393.15701 -0.0031813001 -0.0018684638 5.5152949e-05 -0.0077305893 -393.15701 0 48620 -393.15701 -393.15701 -7.6824852e-05 0.00018293035 0.00054034916 -0.00095375406 -393.15701 0 Loop time of 0.333027 on 1 procs for 370 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.157000846 -393.157005966 -393.157005966 Force two-norm initial, final = 0.0662277 2.76274e-06 Force max component initial, final = 0.0523587 1.14696e-06 Final line search alpha, max atom move = 1 1.14696e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2893 | 0.2893 | 0.2893 | 0.0 | 86.87 Neigh | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.19 Comm | 0.0071898 | 0.0071898 | 0.0071898 | 0.0 | 2.16 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0125 | 0.0125 | 0.0125 | 0.0 | 3.75 Other | | 0.02335 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13248 ave 13248 max 13248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13248 Ave neighs/atom = 114.207 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48620 -393.15899 -393.15899 -0.15964939 40.684157 -32.53672 -8.6263849 -393.15899 0 48700 -393.15899 -393.15899 -0.10811006 -0.48556262 0.10886002 0.052372427 -393.15899 0 48800 -393.15899 -393.15899 0.012277416 0.09480231 -0.049986669 -0.0079833943 -393.15899 0 48900 -393.15899 -393.15899 -0.014293585 -0.033570466 -0.0022108568 -0.007099431 -393.15899 0 49000 -393.15899 -393.15899 0.0076157843 -0.0037479456 0.014767257 0.011828041 -393.15899 0 49100 -393.15899 -393.15899 3.1156824e-05 8.6183619e-05 6.4215413e-05 -5.692856e-05 -393.15899 0 49167 -393.15899 -393.15899 1.079915e-08 1.1037964e-08 1.0227558e-08 1.1131929e-08 -393.15899 0 Loop time of 0.519183 on 1 procs for 547 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 = -393.158988111 -393.158992611 -393.158992611 Force two-norm initial, final = 0.0636753 6.06347e-11 Force max component initial, final = 0.0489249 1.34837e-11 Final line search alpha, max atom move = 1 1.34837e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45647 | 0.45647 | 0.45647 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025052 | 0.025052 | 0.025052 | 0.0 | 4.83 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.09 Other | | 0.03709 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13248 ave 13248 max 13248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13248 Ave neighs/atom = 114.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49167 -393.16063 -393.16063 -0.35676132 39.112856 -32.752169 -7.4309707 -393.16063 0 49200 -393.16063 -393.16063 -0.022369754 0.0079969198 0.011828344 -0.086934527 -393.16063 0 49294 -393.16063 -393.16063 0.0021590317 0.0045306345 0.0039524829 -0.0020060221 -393.16063 0 Loop time of 0.082454 on 1 procs for 127 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.160629612 -393.160633482 -393.160633482 Force two-norm initial, final = 0.0621271 2.09081e-05 Force max component initial, final = 0.0470353 5.448e-06 Final line search alpha, max atom move = 1 5.448e-06 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070777 | 0.070777 | 0.070777 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002665 | 0.002665 | 0.002665 | 0.0 | 3.23 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.16 Other | | 0.008861 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13248 ave 13248 max 13248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13248 Ave neighs/atom = 114.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49294 -393.16191 -393.16191 -0.5919515 37.271262 -32.932184 -6.1149324 -393.16191 0 49300 -393.16191 -393.16191 -1.2144369 -0.52615802 -1.9434209 -1.1737317 -393.16191 0 49400 -393.16191 -393.16191 0.00075510498 0.023172421 -0.019254796 -0.0016523103 -393.16191 0 49500 -393.16191 -393.16191 -0.010195753 -0.050627775 0.0005687434 0.019471774 -393.16191 0 49600 -393.16191 -393.16191 -0.0028164183 -0.001197259 -0.0055425276 -0.0017094682 -393.16191 0 49700 -393.16191 -393.16191 2.4824098e-07 1.1767629e-06 -7.0889638e-08 -3.611503e-07 -393.16191 0 49800 -393.16191 -393.16191 3.8897093e-09 -8.7409016e-09 2.0402686e-08 7.3432013e-12 -393.16191 0 49804 -393.16191 -393.16191 -4.006783e-08 -4.8951357e-08 -2.5152864e-08 -4.6099268e-08 -393.16191 0 Loop time of 0.43554 on 1 procs for 510 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.161911114 -393.161914427 -393.161914427 Force two-norm initial, final = 0.0603553 8.65787e-11 Force max component initial, final = 0.0448206 5.88631e-11 Final line search alpha, max atom move = 1 5.88631e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37282 | 0.37282 | 0.37282 | 0.0 | 85.60 Neigh | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.13 Comm | 0.010527 | 0.010527 | 0.010527 | 0.0 | 2.42 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.11 Other | | 0.05101 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13248 ave 13248 max 13248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13248 Ave neighs/atom = 114.207 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49804 -393.16282 -393.16282 -1.0326676 34.825002 -33.127213 -4.795791 -393.16282 0 49900 -393.16282 -393.16282 0.05506145 -0.014875858 0.023253358 0.15680685 -393.16282 0 49996 -393.16282 -393.16282 0.0044637845 0.024790967 -0.016748856 0.0053492424 -393.16282 0 Loop time of 0.249641 on 1 procs for 192 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 = -393.16282114 -393.162823984 -393.162823984 Force two-norm initial, final = 0.0581562 3.71604e-05 Force max component initial, final = 0.0418788 2.98107e-05 Final line search alpha, max atom move = 1 2.98107e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21583 | 0.21583 | 0.21583 | 0.0 | 86.46 Neigh | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.25 Comm | 0.019691 | 0.019691 | 0.019691 | 0.0 | 7.89 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.07 Other | | 0.01331 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13256 ave 13256 max 13256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13256 Ave neighs/atom = 114.276 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49996 -393.16335 -393.16335 -0.91110042 33.439626 -33.167731 -3.0051961 -393.16335 0 50000 -393.16335 -393.16335 7.3528196 5.3386307 4.1232706 12.596558 -393.16335 0 50100 -393.16335 -393.16335 0.008178151 0.10314193 -0.067860822 -0.01074665 -393.16335 0 50200 -393.16335 -393.16335 -0.01095152 -0.023402202 0.0014817652 -0.010934123 -393.16335 0 50300 -393.16335 -393.16335 0.0097906162 0.03957336 -0.027658234 0.017456723 -393.16335 0 50400 -393.16335 -393.16335 0.00025776971 0.00088867029 0.00057279012 -0.00068815127 -393.16335 0 50444 -393.16335 -393.16335 -9.6583579e-08 2.8966209e-05 -2.6816982e-05 -2.4389779e-06 -393.16335 0 Loop time of 0.332842 on 1 procs for 448 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.16334858 -393.163351053 -393.163351053 Force two-norm initial, final = 0.056799 6.07804e-08 Force max component initial, final = 0.0402127 3.48314e-08 Final line search alpha, max atom move = 1 3.48314e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28543 | 0.28543 | 0.28543 | 0.0 | 85.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096636 | 0.0096636 | 0.0096636 | 0.0 | 2.90 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.12 Other | | 0.03726 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13248 ave 13248 max 13248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13248 Ave neighs/atom = 114.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50444 -393.16348 -393.16348 -0.21645059 33.038739 -32.985734 -0.70235688 -393.16348 0 50500 -393.16348 -393.16348 -0.10655606 -0.14193438 -0.044535235 -0.13319857 -393.16348 0 50600 -393.16348 -393.16348 0.00036132967 0.0033334022 0.0002622653 -0.0025116785 -393.16348 0 50700 -393.16348 -393.16348 0.00023153608 -0.003039523 0.0019547141 0.0017794171 -393.16348 0 50800 -393.16348 -393.16348 2.2292769e-07 -9.4193987e-07 -5.1255581e-07 2.1232788e-06 -393.16348 0 50897 -393.16348 -393.16348 -1.5800155e-08 -1.8369267e-09 8.3516028e-09 -5.3915141e-08 -393.16348 0 Loop time of 0.650126 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 = -393.163475494 -393.163477767 -393.163477767 Force two-norm initial, final = 0.0561795 6.64529e-11 Force max component initial, final = 0.0397306 6.48354e-11 Final line search alpha, max atom move = 1 6.48354e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58954 | 0.58954 | 0.58954 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010766 | 0.010766 | 0.010766 | 0.0 | 1.66 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.07 Other | | 0.04927 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13248 ave 13248 max 13248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13248 Ave neighs/atom = 114.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50897 -393.16326 -393.16326 0.46224844 -33.355456 33.330918 1.4112836 -393.16326 0 50900 -393.16326 -393.16326 -0.97672873 -2.0235602 -0.27461508 -0.63201086 -393.16326 0 51000 -393.16326 -393.16326 -0.028804363 0.034542317 0.002120704 -0.12307611 -393.16326 0 51100 -393.16326 -393.16326 0.018533635 0.041956025 0.040857139 -0.02721226 -393.16326 0 51200 -393.16326 -393.16326 4.9882955e-05 -0.00056602758 -0.00029435893 0.0010100354 -393.16326 0 51300 -393.16326 -393.16326 -1.9466436e-05 5.7962154e-05 -0.00014079962 2.4438158e-05 -393.16326 0 51400 -393.16326 -393.16326 3.739369e-08 2.9855165e-08 2.4292109e-08 5.8033796e-08 -393.16326 0 51431 -393.16326 -393.16326 -6.1738744e-09 -9.0216921e-10 -7.4520547e-09 -1.0167399e-08 -393.16326 0 Loop time of 0.552787 on 1 procs for 534 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.163261983 -393.163264433 -393.163264433 Force two-norm initial, final = 0.0567692 2.26065e-11 Force max component initial, final = 0.0401114 1.22267e-11 Final line search alpha, max atom move = 1 1.22267e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46861 | 0.46861 | 0.46861 | 0.0 | 84.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027668 | 0.027668 | 0.027668 | 0.0 | 5.01 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.10 Other | | 0.05583 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13249 ave 13249 max 13249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13249 Ave neighs/atom = 114.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51431 -393.16263 -393.16263 1.3995716 -33.644153 33.538128 4.3047405 -393.16263 0 51500 -393.16263 -393.16263 -0.34889374 -0.88473805 0.035424556 -0.19736774 -393.16263 0 51600 -393.16263 -393.16263 -0.045594711 -0.080983338 0.03957457 -0.095375366 -393.16263 0 51700 -393.16263 -393.16263 -0.0053406366 -0.0064049727 -0.00759064 -0.002026297 -393.16263 0 51800 -393.16263 -393.16263 -0.0005311034 -0.0014500958 -0.0036841637 0.0035409493 -393.16263 0 51900 -393.16263 -393.16263 3.5120212e-07 -2.1579597e-06 2.0602279e-06 1.1513382e-06 -393.16263 0 51949 -393.16263 -393.16263 5.4251159e-09 6.05741e-09 1.0860898e-09 9.1318478e-09 -393.16263 0 Loop time of 0.352427 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.162628234 -393.16263095 -393.16263095 Force two-norm initial, final = 0.05742 1.79998e-11 Force max component initial, final = 0.0404586 1.09814e-11 Final line search alpha, max atom move = 1 1.09814e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30117 | 0.30117 | 0.30117 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011596 | 0.011596 | 0.011596 | 0.0 | 3.29 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.14 Other | | 0.03903 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13265 ave 13265 max 13265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13265 Ave neighs/atom = 114.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51949 -393.16159 -393.16159 1.5965913 -35.325994 33.521146 6.5946219 -393.16159 0 52000 -393.16159 -393.16159 -0.0033270607 -0.011748924 -0.020730578 0.02249832 -393.16159 0 52100 -393.16159 -393.16159 -0.044805643 -0.036322491 -0.045766582 -0.052327857 -393.16159 0 52200 -393.16159 -393.16159 0.001729686 0.0085483011 0.0018174746 -0.0051767178 -393.16159 0 52300 -393.16159 -393.16159 -0.0015420627 -0.0039799397 0.001904017 -0.0025502655 -393.16159 0 52400 -393.16159 -393.16159 -2.6243492e-06 5.730919e-06 4.760282e-05 -6.1206786e-05 -393.16159 0 52458 -393.16159 -393.16159 -3.9683999e-07 6.4662446e-07 -9.2516393e-07 -9.1198049e-07 -393.16159 0 Loop time of 0.349966 on 1 procs for 509 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.161591507 -393.161594667 -393.161594667 Force two-norm initial, final = 0.0591827 1.74904e-09 Force max component initial, final = 0.0424812 1.1125e-09 Final line search alpha, max atom move = 1 1.1125e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2993 | 0.2993 | 0.2993 | 0.0 | 85.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011425 | 0.011425 | 0.011425 | 0.0 | 3.26 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.14 Other | | 0.03865 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13265 ave 13265 max 13265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13265 Ave neighs/atom = 114.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52458 -393.16016 -393.16016 1.4405139 -37.581337 33.371353 8.5315253 -393.16016 0 52500 -393.16017 -393.16017 -0.51155921 -0.52188479 -1.1632265 0.15043369 -393.16017 0 52600 -393.16017 -393.16017 -0.006596809 -0.010118307 -0.0021263452 -0.0075457749 -393.16017 0 52689 -393.16017 -393.16017 0.0011727015 0.00018670206 -0.00034370242 0.0036751049 -393.16017 0 Loop time of 0.236656 on 1 procs for 231 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 = -393.1601629 -393.160166621 -393.160166621 Force two-norm initial, final = 0.0614203 4.45962e-06 Force max component initial, final = 0.0451935 4.41947e-06 Final line search alpha, max atom move = 1 4.41947e-06 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21335 | 0.21335 | 0.21335 | 0.0 | 90.15 Neigh | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.51 Comm | 0.0051174 | 0.0051174 | 0.0051174 | 0.0 | 2.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.09 Other | | 0.01673 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13264 ave 13264 max 13264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13264 Ave neighs/atom = 114.345 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52689 -393.15836 -393.15836 1.4980982 -39.222978 33.236701 10.480572 -393.15836 0 52700 -393.15836 -393.15836 -0.63813579 -2.4029562 1.1778546 -0.68930579 -393.15836 0 52800 -393.15836 -393.15836 0.0018527708 0.0021260547 0.0020227339 0.0014095238 -393.15836 0 52897 -393.15836 -393.15836 -0.00015328892 -0.00014673965 -0.00013723415 -0.00017589297 -393.15836 0 Loop time of 0.250713 on 1 procs for 208 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 = -393.158355161 -393.158359565 -393.158359565 Force two-norm initial, final = 0.0632562 4.71942e-07 Force max component initial, final = 0.0471677 2.11519e-07 Final line search alpha, max atom move = 1 2.11519e-07 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18022 | 0.18022 | 0.18022 | 0.0 | 71.88 Neigh | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.46 Comm | 0.018981 | 0.018981 | 0.018981 | 0.0 | 7.57 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.01 Modify | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.07 Other | | 0.05016 | | | 20.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13264 ave 13264 max 13264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13264 Ave neighs/atom = 114.345 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52897 -393.15618 -393.15618 1.5087794 -40.788698 33.055482 12.259554 -393.15618 0 52900 -393.15619 -393.15619 -1.588408 -4.0447987 -4.5179952 3.7975699 -393.15619 0 53000 -393.15619 -393.15619 -0.00068078615 -0.091141433 0.065186198 0.023912877 -393.15619 0 53088 -393.15619 -393.15619 4.6670588e-06 2.638944e-05 -2.0605444e-05 8.2171808e-06 -393.15619 0 Loop time of 0.233105 on 1 procs for 191 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 = -393.156183604 -393.156188786 -393.156188786 Force two-norm initial, final = 0.0650439 1.17735e-07 Force max component initial, final = 0.0490507 3.17368e-08 Final line search alpha, max atom move = 1 3.17368e-08 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21302 | 0.21302 | 0.21302 | 0.0 | 91.38 Neigh | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.51 Comm | 0.0044122 | 0.0044122 | 0.0044122 | 0.0 | 1.89 Output | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.01 Modify | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.08 Other | | 0.01426 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13257 ave 13257 max 13257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13257 Ave neighs/atom = 114.284 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53088 -393.15366 -393.15366 0.85053795 -43.575873 32.660939 13.466548 -393.15366 0 53100 -393.15367 -393.15367 0.2215787 0.12040464 -0.028083663 0.57241513 -393.15367 0 53200 -393.15367 -393.15367 0.0008795091 -0.0025478326 0.0040911102 0.0010952497 -393.15367 0 53300 -393.15367 -393.15367 0.00064764502 0.00098647526 0.00050524239 0.0004512174 -393.15367 0 53400 -393.15367 -393.15367 2.2533393e-05 3.7737372e-05 1.0712846e-05 1.914996e-05 -393.15367 0 53500 -393.15367 -393.15367 9.6888699e-08 2.9674524e-07 -7.8890259e-08 7.2811119e-08 -393.15367 0 53539 -393.15367 -393.15367 -5.579367e-09 -4.0277441e-09 -6.0200526e-09 -6.6903044e-09 -393.15367 0 Loop time of 0.276899 on 1 procs for 451 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 = -393.153659686 -393.153665641 -393.153665641 Force two-norm initial, final = 0.0677087 1.22907e-11 Force max component initial, final = 0.0524026 8.04537e-12 Final line search alpha, max atom move = 1 8.04537e-12 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23702 | 0.23702 | 0.23702 | 0.0 | 85.60 Neigh | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.43 Comm | 0.0091071 | 0.0091071 | 0.0091071 | 0.0 | 3.29 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.13 Other | | 0.02911 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13250 ave 13250 max 13250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13250 Ave neighs/atom = 114.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53539 -393.15079 -393.15079 0.49850187 -45.554243 32.314532 14.735216 -393.15079 0 53600 -393.1508 -393.1508 0.30727119 1.4511794 -0.5498641 0.020498312 -393.1508 0 53700 -393.1508 -393.1508 0.025174679 0.033354806 0.064859568 -0.022690338 -393.1508 0 53800 -393.1508 -393.1508 0.035676004 0.0025082734 0.027887919 0.076631821 -393.1508 0 53900 -393.1508 -393.1508 -0.0011011222 -0.0012611158 -0.0022024723 0.00016022157 -393.1508 0 54000 -393.1508 -393.1508 -2.373072e-07 -3.0902143e-07 -1.716154e-07 -2.3128476e-07 -393.1508 0 54100 -393.1508 -393.1508 -2.7678809e-09 1.004299e-08 -2.4236771e-08 5.8901386e-09 -393.1508 0 54107 -393.1508 -393.1508 -7.8441681e-09 -2.4972076e-08 3.0241428e-09 -1.5845716e-09 -393.1508 0 Loop time of 0.44366 on 1 procs for 568 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 = -393.150793996 -393.150800762 -393.150800762 Force two-norm initial, final = 0.0697563 3.1094e-11 Force max component initial, final = 0.0547818 3.00325e-11 Final line search alpha, max atom move = 1 3.00325e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38171 | 0.38171 | 0.38171 | 0.0 | 86.04 Neigh | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.13 Comm | 0.011346 | 0.011346 | 0.011346 | 0.0 | 2.56 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.11 Other | | 0.04943 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13250 ave 13250 max 13250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13250 Ave neighs/atom = 114.224 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54107 -393.1476 -393.1476 0.49754424 -46.63513 32.008846 16.118916 -393.1476 0 54200 -393.14761 -393.14761 0.09171555 -0.042611479 0.18496826 0.13278987 -393.14761 0 54300 -393.14761 -393.14761 0.015326484 0.025971666 0.0079604155 0.012047372 -393.14761 0 54400 -393.14761 -393.14761 0.036234313 0.012733928 0.059451032 0.036517979 -393.14761 0 54481 -393.14761 -393.14761 -0.00028629878 -0.001255706 -0.00094864412 0.0013454537 -393.14761 0 Loop time of 0.304638 on 1 procs for 374 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 = -393.147601463 -393.147609077 -393.147609077 Force two-norm initial, final = 0.0710758 3.23262e-06 Force max component initial, final = 0.0560817 1.61796e-06 Final line search alpha, max atom move = 1 1.61796e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25277 | 0.25277 | 0.25277 | 0.0 | 82.97 Neigh | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.31 Comm | 0.0079665 | 0.0079665 | 0.0079665 | 0.0 | 2.62 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.12 Other | | 0.04256 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13250 ave 13250 max 13250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13250 Ave neighs/atom = 114.224 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54481 -393.1441 -393.1441 0.87338558 -46.887844 31.752913 17.755087 -393.1441 0 54500 -393.14411 -393.14411 -1.5357502 -3.6778185 1.7542207 -2.6836529 -393.14411 0 54600 -393.14411 -393.14411 -0.3992705 -0.14892932 -0.75518622 -0.29369596 -393.14411 0 54700 -393.14411 -393.14411 -0.13484259 -0.30035022 -0.0016167571 -0.1025608 -393.14411 0 54733 -393.14411 -393.14411 0.028134177 0.043383019 0.0051584082 0.035861103 -393.14411 0 Loop time of 0.334672 on 1 procs for 252 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 = -393.144101076 -393.144109614 -393.144109614 Force two-norm initial, final = 0.0717784 8.34348e-05 Force max component initial, final = 0.0563856 5.21745e-05 Final line search alpha, max atom move = 1 5.21745e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26985 | 0.26985 | 0.26985 | 0.0 | 80.63 Neigh | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.34 Comm | 0.0055192 | 0.0055192 | 0.0055192 | 0.0 | 1.65 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.07 Other | | 0.05787 | | | 17.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13250 ave 13250 max 13250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13250 Ave neighs/atom = 114.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54733 -393.14032 -393.14032 1.5032674 -46.421265 31.521165 19.409902 -393.14032 0 54800 -393.14032 -393.14032 -0.10487705 -0.56589233 0.25150135 -0.00024017029 -393.14032 0 54900 -393.14032 -393.14032 0.12463103 0.42514028 -0.090277288 0.039030097 -393.14032 0 55000 -393.14032 -393.14032 0.040429025 0.12115461 -0.09019756 0.090330023 -393.14032 0 55100 -393.14032 -393.14032 -0.028098562 0.0068427957 -0.062816561 -0.028321921 -393.14032 0 55200 -393.14032 -393.14032 -3.46269e-05 -0.00012419297 3.1818575e-05 -1.1506303e-05 -393.14032 0 55300 -393.14032 -393.14032 -2.63826e-08 -4.8377714e-07 -4.3257557e-08 4.478869e-07 -393.14032 0 55393 -393.14032 -393.14032 -7.7706229e-09 -9.8009919e-09 -1.2113231e-09 -1.2299554e-08 -393.14032 0 Loop time of 0.725661 on 1 procs for 660 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.140315381 -393.14032489 -393.14032489 Force two-norm initial, final = 0.0718859 2.29037e-11 Force max component initial, final = 0.0558246 1.47907e-11 Final line search alpha, max atom move = 1 1.47907e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61705 | 0.61705 | 0.61705 | 0.0 | 85.03 Neigh | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.21 Comm | 0.015121 | 0.015121 | 0.015121 | 0.0 | 2.08 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.09 Other | | 0.09117 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55393 -393.13627 -393.13627 2.1712665 -45.493984 31.249965 20.757819 -393.13627 0 55400 -393.13628 -393.13628 1.2176395 -1.2446718 1.2102978 3.6872925 -393.13628 0 55500 -393.13628 -393.13628 0.10290687 -0.035870229 0.030757022 0.31383381 -393.13628 0 55600 -393.13628 -393.13628 -0.0019658174 -0.018535422 -0.0064734619 0.019111432 -393.13628 0 55700 -393.13628 -393.13628 -0.0039212208 -0.0085584262 0.0017022629 -0.0049074991 -393.13628 0 55759 -393.13628 -393.13628 -1.3086519e-06 -1.6670873e-06 -9.9768858e-06 7.7180175e-06 -393.13628 0 Loop time of 0.239339 on 1 procs for 366 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.136269291 -393.136279623 -393.136279623 Force two-norm initial, final = 0.0714733 5.89734e-07 Force max component initial, final = 0.0547096 1.23597e-07 Final line search alpha, max atom move = 1 1.23597e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20353 | 0.20353 | 0.20353 | 0.0 | 85.04 Neigh | 0.0017967 | 0.0017967 | 0.0017967 | 0.0 | 0.75 Comm | 0.0079808 | 0.0079808 | 0.0079808 | 0.0 | 3.33 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.14 Other | | 0.02561 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55759 -393.13199 -393.13199 2.9951194 -44.078179 30.974899 22.088638 -393.13199 0 55800 -393.132 -393.132 0.92571941 0.57831824 1.3210521 0.87778784 -393.132 0 55900 -393.132 -393.132 -0.0006775401 -0.0041148231 -0.00051791583 0.0026001186 -393.132 0 55938 -393.132 -393.132 -0.00027208093 -0.00012897332 -0.0001503554 -0.00053691407 -393.132 0 Loop time of 0.126256 on 1 procs for 179 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 = -393.131989156 -393.132000349 -393.132000349 Force two-norm initial, final = 0.0706665 1.16472e-06 Force max component initial, final = 0.0530072 6.45666e-07 Final line search alpha, max atom move = 1 6.45666e-07 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10459 | 0.10459 | 0.10459 | 0.0 | 82.84 Neigh | 0.0034399 | 0.0034399 | 0.0034399 | 0.0 | 2.72 Comm | 0.0044699 | 0.0044699 | 0.0044699 | 0.0 | 3.54 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.03 Modify | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.14 Other | | 0.01353 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13235 ave 13235 max 13235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13235 Ave neighs/atom = 114.095 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55938 -393.1275 -393.1275 3.9178079 -42.283154 30.693085 23.343492 -393.1275 0 56000 -393.12751 -393.12751 0.4154425 0.50123213 0.44543119 0.29966417 -393.12751 0 56100 -393.12751 -393.12751 -0.00037948026 -0.013777647 0.0097037963 0.00293541 -393.12751 0 56200 -393.12751 -393.12751 -0.00035267878 -0.00037372556 -0.00042101535 -0.00026329545 -393.12751 0 56300 -393.12751 -393.12751 -5.4212311e-06 -8.8133801e-06 -4.3679159e-06 -3.0823973e-06 -393.12751 0 56400 -393.12751 -393.12751 -2.0411034e-09 -1.1603236e-08 1.9515668e-09 3.528359e-09 -393.12751 0 56412 -393.12751 -393.12751 -4.3770219e-09 -1.4440123e-08 -1.7104551e-09 3.0195123e-09 -393.12751 0 Loop time of 0.576401 on 1 procs for 474 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 = -393.127502966 -393.127514995 -393.127514995 Force two-norm initial, final = 0.0695559 2.22345e-11 Force max component initial, final = 0.0508488 1.73665e-11 Final line search alpha, max atom move = 1 1.73665e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50837 | 0.50837 | 0.50837 | 0.0 | 88.20 Neigh | 0.0039511 | 0.0039511 | 0.0039511 | 0.0 | 0.69 Comm | 0.027213 | 0.027213 | 0.027213 | 0.0 | 4.72 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.08 Other | | 0.03632 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13235 ave 13235 max 13235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13235 Ave neighs/atom = 114.095 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56412 -393.12284 -393.12284 4.8925673 -40.197642 30.369976 24.505368 -393.12284 0 56500 -393.12285 -393.12285 -0.20259479 -0.16226661 -0.21120719 -0.23431055 -393.12285 0 56600 -393.12285 -393.12285 0.00032051618 -0.0019008191 0.00051588488 0.0023464827 -393.12285 0 56700 -393.12285 -393.12285 -0.00017698519 -0.00017403036 -0.00010948358 -0.00024744164 -393.12285 0 56800 -393.12285 -393.12285 -8.2308934e-06 -8.0794441e-06 -8.3578941e-06 -8.2553419e-06 -393.12285 0 56802 -393.12285 -393.12285 -2.1971731e-07 -7.9495973e-06 -1.8624383e-06 9.1528837e-06 -393.12285 0 Loop time of 0.337804 on 1 procs for 390 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 = -393.12283958 -393.122852413 -393.122852413 Force two-norm initial, final = 0.0682064 1.4784e-08 Force max component initial, final = 0.0483411 1.10069e-08 Final line search alpha, max atom move = 1 1.10069e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29799 | 0.29799 | 0.29799 | 0.0 | 88.21 Neigh | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.38 Comm | 0.0089166 | 0.0089166 | 0.0089166 | 0.0 | 2.64 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.11 Other | | 0.02916 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13219 Ave neighs/atom = 113.957 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56802 -393.11803 -393.11803 5.9638178 -37.850613 30.040311 25.701756 -393.11803 0 56900 -393.11804 -393.11804 -0.53987627 -0.64454367 -0.35780356 -0.61728158 -393.11804 0 57000 -393.11804 -393.11804 -0.028620527 -0.10389367 0.065872237 -0.047840146 -393.11804 0 57100 -393.11804 -393.11804 -0.012358672 0.019067084 -0.037210948 -0.018932153 -393.11804 0 57200 -393.11804 -393.11804 -0.00052984378 -0.0012154807 0.00025336517 -0.00062741575 -393.11804 0 57300 -393.11804 -393.11804 -3.0046301e-08 1.3101844e-07 -1.6816346e-07 -5.2993884e-08 -393.11804 0 57367 -393.11804 -393.11804 2.685469e-09 -2.9561475e-09 5.4310239e-09 5.5815308e-09 -393.11804 0 Loop time of 0.639247 on 1 procs for 565 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 = -393.118028455 -393.118042088 -393.118042088 Force two-norm initial, final = 0.0667539 1.47521e-11 Force max component initial, final = 0.0455189 6.7122e-12 Final line search alpha, max atom move = 1 6.7122e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56259 | 0.56259 | 0.56259 | 0.0 | 88.01 Neigh | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.14 Comm | 0.013046 | 0.013046 | 0.013046 | 0.0 | 2.04 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.06205 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13218 Ave neighs/atom = 113.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57367 -393.1131 -393.1131 7.0642192 -35.297658 29.681761 26.808555 -393.1131 0 57400 -393.11311 -393.11311 -0.44106123 -0.38388167 -1.114653 0.175351 -393.11311 0 57500 -393.11311 -393.11311 -0.095720215 -0.20085243 0.076763927 -0.16307214 -393.11311 0 57600 -393.11311 -393.11311 -0.0032811077 0.0023091669 -0.010312907 -0.0018395834 -393.11311 0 57700 -393.11311 -393.11311 -0.0035812725 -0.0092817957 0.0019472903 -0.003409312 -393.11311 0 57800 -393.11311 -393.11311 -2.0252886e-07 -3.0812743e-06 2.0790341e-06 3.9465363e-07 -393.11311 0 57876 -393.11311 -393.11311 -1.5163845e-08 -4.4463897e-08 -3.2194516e-08 3.1166879e-08 -393.11311 0 Loop time of 0.320898 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 = -393.113099762 -393.113114111 -393.113114111 Force two-norm initial, final = 0.0651866 1.23126e-10 Force max component initial, final = 0.0424491 5.34758e-11 Final line search alpha, max atom move = 1 5.34758e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27403 | 0.27403 | 0.27403 | 0.0 | 85.39 Neigh | 0.0021219 | 0.0021219 | 0.0021219 | 0.0 | 0.66 Comm | 0.010523 | 0.010523 | 0.010523 | 0.0 | 3.28 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.16 Other | | 0.03362 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13202 ave 13202 max 13202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13202 Ave neighs/atom = 113.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57876 -393.10808 -393.10808 8.0773235 -32.658835 29.265025 27.625781 -393.10808 0 57900 -393.1081 -393.1081 -0.060320894 -1.6378697 6.2079024 -4.7509954 -393.1081 0 58000 -393.1081 -393.1081 0.20611372 -0.10565025 -0.26044841 0.98443983 -393.1081 0 58100 -393.1081 -393.1081 -0.088335871 -0.058188205 -0.20880802 0.0019886104 -393.1081 0 58200 -393.1081 -393.1081 0.0097126319 0.041640555 0.017108387 -0.029611046 -393.1081 0 58300 -393.1081 -393.1081 0.0039392974 0.0043749623 0.0043920026 0.0030509272 -393.1081 0 58319 -393.1081 -393.1081 -2.8602335e-05 -3.4104908e-05 -2.1627303e-05 -3.0074793e-05 -393.1081 0 Loop time of 0.284054 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 = -393.108083224 -393.108098149 -393.108098149 Force two-norm initial, final = 0.0634639 6.99112e-08 Force max component initial, final = 0.039276 4.10176e-08 Final line search alpha, max atom move = 1 4.10176e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24292 | 0.24292 | 0.24292 | 0.0 | 85.52 Neigh | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.41 Comm | 0.0092211 | 0.0092211 | 0.0092211 | 0.0 | 3.25 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.14 Other | | 0.03025 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13002 Ave neighs/atom = 112.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58319 -393.10301 -393.10301 9.0505682 -29.973127 28.801446 28.323386 -393.10301 0 58400 -393.10302 -393.10302 -0.069836856 -0.10081691 -0.095358423 -0.01333523 -393.10302 0 58500 -393.10302 -393.10302 -0.072808232 -0.13142986 0.015618824 -0.10261366 -393.10302 0 58600 -393.10302 -393.10302 -0.071510907 -0.09892681 -0.01300243 -0.10260348 -393.10302 0 58612 -393.10302 -393.10302 -0.024238196 -0.016399579 -0.044055214 -0.012259794 -393.10302 0 Loop time of 0.188304 on 1 procs for 293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.103007837 -393.103023248 -393.103023248 Force two-norm initial, final = 0.0617234 6.64263e-05 Force max component initial, final = 0.0360465 5.2981e-05 Final line search alpha, max atom move = 1 5.2981e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16025 | 0.16025 | 0.16025 | 0.0 | 85.10 Neigh | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.78 Comm | 0.0061934 | 0.0061934 | 0.0061934 | 0.0 | 3.29 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.15 Other | | 0.02005 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12994 ave 12994 max 12994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12994 Ave neighs/atom = 112.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58612 -393.0979 -393.0979 9.9492536 -27.301508 28.264393 28.884875 -393.0979 0 58700 -393.09792 -393.09792 -0.13965387 0.13055181 -0.44790076 -0.10161267 -393.09792 0 58800 -393.09792 -393.09792 -0.05853849 0.09932325 -0.13956631 -0.13537241 -393.09792 0 58900 -393.09792 -393.09792 0.24986723 0.11780507 0.324657 0.30713963 -393.09792 0 59000 -393.09792 -393.09792 -0.017509061 0.0098571015 -0.02525129 -0.037132994 -393.09792 0 59100 -393.09792 -393.09792 -0.00024619223 -0.00023736464 -0.00023728784 -0.00026392422 -393.09792 0 59200 -393.09792 -393.09792 -2.0666455e-06 -2.4374863e-06 -2.0404317e-06 -1.7220184e-06 -393.09792 0 59300 -393.09792 -393.09792 -3.7962486e-08 -2.3206371e-08 -8.4727135e-08 -5.9539506e-09 -393.09792 0 59321 -393.09792 -393.09792 -1.4119399e-09 -1.4774128e-09 -1.3086203e-08 1.0327796e-08 -393.09792 0 Loop time of 0.738005 on 1 procs for 709 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 = -393.097901873 -393.097917647 -393.097917647 Force two-norm initial, final = 0.059978 2.04366e-11 Force max component initial, final = 0.0347382 1.57378e-11 Final line search alpha, max atom move = 1 1.57378e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6386 | 0.6386 | 0.6386 | 0.0 | 86.53 Neigh | 0.0017557 | 0.0017557 | 0.0017557 | 0.0 | 0.24 Comm | 0.01599 | 0.01599 | 0.01599 | 0.0 | 2.17 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.10 Other | | 0.08079 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12986 ave 12986 max 12986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12986 Ave neighs/atom = 111.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59321 -393.09279 -393.09279 10.811345 -24.65954 27.773477 29.320099 -393.09279 0 59400 -393.09281 -393.09281 -0.064994008 -1.9094911 -0.11952808 1.8340371 -393.09281 0 59500 -393.09281 -393.09281 0.0027613905 0.0072055224 -0.032218153 0.033296802 -393.09281 0 59600 -393.09281 -393.09281 -0.0043524814 0.0057098772 -0.012048812 -0.0067185094 -393.09281 0 59700 -393.09281 -393.09281 -5.4005193e-06 -0.00033248204 0.0003647569 -4.8476413e-05 -393.09281 0 59727 -393.09281 -393.09281 -9.9020017e-05 -8.9719081e-05 -0.00011023744 -9.7103527e-05 -393.09281 0 Loop time of 0.280934 on 1 procs for 406 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.092792431 -393.09280851 -393.09280851 Force two-norm initial, final = 0.0583167 2.57964e-07 Force max component initial, final = 0.0352621 1.32576e-07 Final line search alpha, max atom move = 1 1.32576e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2377 | 0.2377 | 0.2377 | 0.0 | 84.61 Neigh | 0.0022531 | 0.0022531 | 0.0022531 | 0.0 | 0.80 Comm | 0.0094018 | 0.0094018 | 0.0094018 | 0.0 | 3.35 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.15 Other | | 0.03109 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12986 ave 12986 max 12986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12986 Ave neighs/atom = 111.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59727 -393.08771 -393.08771 11.571718 -22.103814 27.191945 29.627025 -393.08771 0 59800 -393.08772 -393.08772 -0.75173021 -1.3968793 1.0285226 -1.886834 -393.08772 0 59900 -393.08772 -393.08772 -0.3145755 -0.64525834 -0.23211808 -0.066350077 -393.08772 0 60000 -393.08772 -393.08772 -0.16239282 -0.35076884 -0.095125562 -0.041284051 -393.08772 0 60100 -393.08772 -393.08772 -0.0010726815 0.0075995614 -0.023421831 0.012604225 -393.08772 0 60200 -393.08772 -393.08772 3.1805262e-06 7.0452791e-06 1.354197e-05 -1.104567e-05 -393.08772 0 60300 -393.08772 -393.08772 8.7608398e-07 6.0998421e-07 1.1018217e-06 9.1644597e-07 -393.08772 0 60386 -393.08772 -393.08772 6.8347864e-10 1.0756473e-09 -4.9826252e-10 1.4730512e-09 -393.08772 0 Loop time of 0.485849 on 1 procs for 659 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.087705493 -393.087721731 -393.087721731 Force two-norm initial, final = 0.0566719 2.85685e-12 Force max component initial, final = 0.0356318 1.77159e-12 Final line search alpha, max atom move = 1 1.77159e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41185 | 0.41185 | 0.41185 | 0.0 | 84.77 Neigh | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.26 Comm | 0.016205 | 0.016205 | 0.016205 | 0.0 | 3.34 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.15 Other | | 0.05561 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12986 ave 12986 max 12986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12986 Ave neighs/atom = 111.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60386 -393.08267 -393.08267 12.222811 -19.668754 26.558617 29.778571 -393.08267 0 60400 -393.08268 -393.08268 -0.15344682 -0.98487555 1.6071898 -1.0826548 -393.08268 0 60500 -393.08268 -393.08268 0.00067740173 0.033591198 0.028552437 -0.06011143 -393.08268 0 60600 -393.08268 -393.08268 0.00025491373 -0.00052641864 0.0058842909 -0.0045931311 -393.08268 0 60700 -393.08268 -393.08268 -4.3848306e-06 4.1080078e-05 -2.5878773e-05 -2.8355796e-05 -393.08268 0 60800 -393.08268 -393.08268 1.1503811e-08 5.2591751e-08 2.2680364e-09 -2.0348355e-08 -393.08268 0 60848 -393.08268 -393.08268 -3.1835083e-09 -9.5226338e-10 -6.1942748e-09 -2.4039867e-09 -393.08268 0 Loop time of 0.509142 on 1 procs for 462 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.0826655 -393.082681766 -393.082681766 Force two-norm initial, final = 0.0550503 8.79182e-12 Force max component initial, final = 0.0358146 7.44978e-12 Final line search alpha, max atom move = 1 7.44978e-12 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43703 | 0.43703 | 0.43703 | 0.0 | 85.84 Neigh | 0.0025008 | 0.0025008 | 0.0025008 | 0.0 | 0.49 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 6.88 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.08 Other | | 0.03406 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12986 ave 12986 max 12986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12986 Ave neighs/atom = 111.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60848 -393.0777 -393.0777 12.77743 -17.359325 25.896812 29.794802 -393.0777 0 60900 -393.07771 -393.07771 1.2270412 1.7119107 -1.4653752 3.4345881 -393.07771 0 61000 -393.07771 -393.07771 0.22673326 0.19619654 0.4053853 0.078617937 -393.07771 0 61100 -393.07771 -393.07771 0.17061953 -0.019855081 0.26023803 0.27147563 -393.07771 0 61200 -393.07771 -393.07771 -0.00071505749 0.015421381 0.052737597 -0.07030415 -393.07771 0 61300 -393.07771 -393.07771 -1.9850811e-05 -3.1041807e-05 -3.6109783e-05 7.5991568e-06 -393.07771 0 61374 -393.07771 -393.07771 1.9688659e-08 4.7723277e-08 1.7276136e-07 -1.6141866e-07 -393.07771 0 Loop time of 0.372962 on 1 procs for 526 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 = -393.077695322 -393.077711496 -393.077711496 Force two-norm initial, final = 0.0534671 1.04391e-09 Force max component initial, final = 0.0358347 2.31643e-10 Final line search alpha, max atom move = 1 2.31643e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31973 | 0.31973 | 0.31973 | 0.0 | 85.73 Neigh | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.37 Comm | 0.011756 | 0.011756 | 0.011756 | 0.0 | 3.15 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.15 Other | | 0.03942 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12986 ave 12986 max 12986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12986 Ave neighs/atom = 111.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61374 -393.07282 -393.07282 13.201526 -15.21996 25.181164 29.643376 -393.07282 0 61400 -393.07283 -393.07283 -0.69913501 -0.64382091 -0.6198794 -0.83370471 -393.07283 0 61500 -393.07283 -393.07283 -0.026769345 0.0011238429 -0.056491569 -0.024940308 -393.07283 0 61600 -393.07283 -393.07283 -0.0039520504 -0.005398766 -0.0073070543 0.00084966901 -393.07283 0 61700 -393.07283 -393.07283 -5.3857663e-05 -3.2517368e-05 -0.00034893099 0.00021987536 -393.07283 0 61800 -393.07283 -393.07283 5.9677986e-08 1.2986135e-07 2.5144639e-08 2.4027971e-08 -393.07283 0 61896 -393.07283 -393.07283 -1.9004698e-09 -4.4528657e-09 2.5224119e-09 -3.7709555e-09 -393.07283 0 Loop time of 0.356961 on 1 procs for 522 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.072816195 -393.072832142 -393.072832142 Force two-norm initial, final = 0.0518747 1.05325e-11 Force max component initial, final = 0.0356532 5.35586e-12 Final line search alpha, max atom move = 1 5.35586e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3034 | 0.3034 | 0.3034 | 0.0 | 85.00 Neigh | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.43 Comm | 0.011864 | 0.011864 | 0.011864 | 0.0 | 3.32 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.14 Other | | 0.03957 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61896 -393.06805 -393.06805 13.516009 -13.258494 24.42882 29.377702 -393.06805 0 61900 -393.06805 -393.06805 -12.5961 -28.625853 -21.004628 11.842181 -393.06805 0 62000 -393.06806 -393.06806 -0.29182606 -0.19565122 -0.17828227 -0.50154469 -393.06806 0 62100 -393.06806 -393.06806 -0.16560571 -0.32627585 -0.28681126 0.11626997 -393.06806 0 62200 -393.06806 -393.06806 -0.1069871 -0.040022037 -0.12814495 -0.15279431 -393.06806 0 62300 -393.06806 -393.06806 0.028469489 0.042206652 0.02087028 0.022331534 -393.06806 0 62400 -393.06806 -393.06806 -0.00090913244 -0.00097773968 0.00072579161 -0.0024754492 -393.06806 0 Loop time of 0.646709 on 1 procs for 504 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 = -393.068047571 -393.068063174 -393.068063174 Force two-norm initial, final = 0.0503093 3.4203e-06 Force max component initial, final = 0.0353343 2.97736e-06 Final line search alpha, max atom move = 1 2.97736e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51317 | 0.51317 | 0.51317 | 0.0 | 79.35 Neigh | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.23 Comm | 0.036103 | 0.036103 | 0.036103 | 0.0 | 5.58 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.08 Other | | 0.09532 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62400 -393.06341 -393.06341 13.715211 -11.480894 23.64283 28.983698 -393.06341 0 62500 -393.06342 -393.06342 -0.031133254 -0.03198556 0.016458015 -0.077872217 -393.06342 0 62600 -393.06342 -393.06342 0.0010730374 -0.00019472824 0.0012404331 0.0021734074 -393.06342 0 62659 -393.06342 -393.06342 -0.00031241679 -0.00024496419 -0.0003123104 -0.00037997578 -393.06342 0 Loop time of 0.166765 on 1 procs for 259 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 = -393.063407135 -393.063422281 -393.063422281 Force two-norm initial, final = 0.0487399 6.6261e-07 Force max component initial, final = 0.034861 4.57026e-07 Final line search alpha, max atom move = 1 4.57026e-07 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14184 | 0.14184 | 0.14184 | 0.0 | 85.06 Neigh | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.69 Comm | 0.0055006 | 0.0055006 | 0.0055006 | 0.0 | 3.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.15 Other | | 0.01798 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62659 -393.05891 -393.05891 13.80228 -9.8912375 22.822303 28.475774 -393.05891 0 62700 -393.05892 -393.05892 0.47875371 -1.0049841 -2.4825595 4.9238047 -393.05892 0 62800 -393.05893 -393.05893 -0.051557336 -0.013942035 -0.0658954 -0.074834572 -393.05893 0 62862 -393.05893 -393.05893 -0.00011361194 -0.0002058302 -0.00013565385 6.4822514e-07 -393.05893 0 Loop time of 0.141176 on 1 procs for 203 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 = -393.058910762 -393.058925344 -393.058925344 Force two-norm initial, final = 0.0471576 6.96405e-07 Force max component initial, final = 0.0342508 2.47582e-07 Final line search alpha, max atom move = 1 2.47582e-07 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1186 | 0.1186 | 0.1186 | 0.0 | 84.01 Neigh | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 1.50 Comm | 0.0047128 | 0.0047128 | 0.0047128 | 0.0 | 3.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.16 Other | | 0.01547 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62862 -393.05457 -393.05457 13.75687 -8.5087805 21.961828 27.817561 -393.05457 0 62900 -393.05459 -393.05459 0.69173266 -0.9001805 0.97380296 2.0015755 -393.05459 0 63000 -393.05459 -393.05459 0.039872686 -0.81166687 0.42703973 0.5042452 -393.05459 0 63100 -393.05459 -393.05459 0.12591384 0.021884297 0.15173501 0.20412222 -393.05459 0 63200 -393.05459 -393.05459 0.086948375 -0.0096951889 0.099763738 0.17077658 -393.05459 0 63300 -393.05459 -393.05459 0.00018694933 0.00014128408 0.00040439036 1.5173554e-05 -393.05459 0 63400 -393.05459 -393.05459 -8.8901931e-08 8.6439303e-07 4.4977395e-07 -1.5808728e-06 -393.05459 0 63439 -393.05459 -393.05459 6.7159234e-08 1.3777206e-07 7.9849605e-08 -1.6143965e-08 -393.05459 0 Loop time of 0.46953 on 1 procs for 577 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 = -393.054572533 -393.054586439 -393.054586439 Force two-norm initial, final = 0.0455096 1.93102e-10 Force max component initial, final = 0.0334597 1.65721e-10 Final line search alpha, max atom move = 1 1.65721e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41355 | 0.41355 | 0.41355 | 0.0 | 88.08 Neigh | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.24 Comm | 0.012479 | 0.012479 | 0.012479 | 0.0 | 2.66 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.12 Other | | 0.0417 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63439 -393.0504 -393.0504 13.607531 -7.3233989 21.075968 27.070023 -393.0504 0 63500 -393.05042 -393.05042 -0.12557974 0.025343703 -0.28834031 -0.11374261 -393.05042 0 63600 -393.05042 -393.05042 0.070711151 0.11881679 -0.001789904 0.095106563 -393.05042 0 63700 -393.05042 -393.05042 0.0093805991 0.013462739 0.0053026981 0.0093763602 -393.05042 0 63800 -393.05042 -393.05042 -0.00010275359 0.004471333 -0.016469675 0.011690081 -393.05042 0 63900 -393.05042 -393.05042 -8.4611221e-07 3.4105006e-06 1.8658863e-06 -7.8147236e-06 -393.05042 0 63996 -393.05042 -393.05042 -1.6423396e-07 -2.5543851e-07 -3.2926048e-08 -2.0433732e-07 -393.05042 0 Loop time of 0.424669 on 1 procs for 557 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.050404714 -393.050417868 -393.050417868 Force two-norm initial, final = 0.04384 3.98754e-10 Force max component initial, final = 0.0325611 3.07264e-10 Final line search alpha, max atom move = 1 3.07264e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33305 | 0.33305 | 0.33305 | 0.0 | 78.43 Neigh | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.35 Comm | 0.01161 | 0.01161 | 0.01161 | 0.0 | 2.73 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.12 Other | | 0.07791 | | | 18.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63996 -393.04642 -393.04642 13.333921 -6.3478796 20.153447 26.196197 -393.04642 0 64000 -393.04642 -393.04642 -11.09908 -26.323833 -23.588879 16.61547 -393.04642 0 64100 -393.04643 -393.04643 -0.016291557 -0.028628161 0.0063341544 -0.026580666 -393.04643 0 64200 -393.04643 -393.04643 -0.013874828 -0.0093742644 -0.014614923 -0.017635297 -393.04643 0 64300 -393.04643 -393.04643 -0.00024456671 -0.00087229975 -0.00087497149 0.0010135711 -393.04643 0 64400 -393.04643 -393.04643 -8.0588643e-07 3.7258852e-06 -5.2015149e-06 -9.4202965e-07 -393.04643 0 64500 -393.04643 -393.04643 -4.8415011e-09 -1.0095724e-09 -4.8869704e-09 -8.6279604e-09 -393.04643 0 64511 -393.04643 -393.04643 4.394175e-09 9.3708794e-09 1.8535238e-09 1.9581218e-09 -393.04643 0 Loop time of 0.689568 on 1 procs for 515 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 = -393.046417873 -393.046430198 -393.046430198 Force two-norm initial, final = 0.0420926 1.24719e-11 Force max component initial, final = 0.0315106 1.12723e-11 Final line search alpha, max atom move = 1 1.12723e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61573 | 0.61573 | 0.61573 | 0.0 | 89.29 Neigh | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.08 Comm | 0.011177 | 0.011177 | 0.011177 | 0.0 | 1.62 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.08 Other | | 0.06145 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64511 -393.04262 -393.04262 12.952684 -5.5699106 19.204501 25.223461 -393.04262 0 64600 -393.04263 -393.04263 -0.2011767 -0.10158787 -0.24722603 -0.2547162 -393.04263 0 64700 -393.04263 -393.04263 -0.0078218554 -0.021492012 -0.0051411464 0.0031675921 -393.04263 0 64800 -393.04263 -393.04263 -1.7725381e-05 1.3209764e-05 -0.00010684035 4.0454445e-05 -393.04263 0 64900 -393.04263 -393.04263 1.10082e-07 -2.0854383e-06 2.2850686e-06 1.306157e-07 -393.04263 0 64944 -393.04263 -393.04263 -2.0415774e-09 -5.8312465e-09 -1.879684e-08 1.8503354e-08 -393.04263 0 Loop time of 0.560505 on 1 procs for 433 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 = -393.042620872 -393.042632309 -393.042632309 Force two-norm initial, final = 0.0402833 3.2716e-11 Force max component initial, final = 0.0303411 2.26107e-11 Final line search alpha, max atom move = 1 2.26107e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47466 | 0.47466 | 0.47466 | 0.0 | 84.68 Neigh | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.10 Comm | 0.025469 | 0.025469 | 0.025469 | 0.0 | 4.54 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.07 Other | | 0.05935 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64944 -393.03902 -393.03902 12.45919 -4.9841398 18.224214 24.137496 -393.03902 0 65000 -393.03903 -393.03903 -0.16413347 -0.29190005 -0.6545406 0.45404024 -393.03903 0 65100 -393.03903 -393.03903 0.30734749 0.24370962 0.45656167 0.22177118 -393.03903 0 65200 -393.03903 -393.03903 0.033876559 0.047089779 0.049134001 0.0054058959 -393.03903 0 65300 -393.03903 -393.03903 -0.00084029677 -0.013596661 -0.013615676 0.024691447 -393.03903 0 65400 -393.03903 -393.03903 -1.50235e-05 -2.0604909e-05 -1.0864711e-05 -1.360088e-05 -393.03903 0 65500 -393.03903 -393.03903 -9.8517151e-09 7.4207115e-09 -1.9112328e-08 -1.7863529e-08 -393.03903 0 65557 -393.03903 -393.03903 2.6421345e-08 1.4377717e-08 2.4561665e-08 4.0324651e-08 -393.03903 0 Loop time of 0.674963 on 1 procs for 613 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.039020977 -393.039031476 -393.039031476 Force two-norm initial, final = 0.0383835 6.05411e-11 Force max component initial, final = 0.0290353 4.85071e-11 Final line search alpha, max atom move = 1 4.85071e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61051 | 0.61051 | 0.61051 | 0.0 | 90.45 Neigh | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.23 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 2.11 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.09 Other | | 0.04796 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65557 -393.03562 -393.03562 11.871543 -4.5822136 17.224264 22.972579 -393.03562 0 65600 -393.03563 -393.03563 -0.41598684 -2.5737675 0.14132529 1.1844817 -393.03563 0 65700 -393.03563 -393.03563 -0.032439514 0.020695387 -0.022952563 -0.095061364 -393.03563 0 65800 -393.03563 -393.03563 0.0087038003 -0.013007891 0.0057710846 0.033348207 -393.03563 0 65900 -393.03563 -393.03563 0.013025191 0.014978613 0.012240027 0.011856932 -393.03563 0 66000 -393.03563 -393.03563 0.0013043336 0.00081170845 0.0019047764 0.0011965159 -393.03563 0 66026 -393.03563 -393.03563 1.8573727e-05 1.715095e-05 1.894207e-05 1.962816e-05 -393.03563 0 Loop time of 0.317014 on 1 procs for 469 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.035623903 -393.035633435 -393.035633435 Force two-norm initial, final = 0.0364254 4.17694e-08 Force max component initial, final = 0.0276345 2.36114e-08 Final line search alpha, max atom move = 1 2.36114e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26959 | 0.26959 | 0.26959 | 0.0 | 85.04 Neigh | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.45 Comm | 0.01062 | 0.01062 | 0.01062 | 0.0 | 3.35 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.13 Other | | 0.03485 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66026 -393.03243 -393.03243 11.195513 -4.3527555 16.207031 21.732263 -393.03243 0 66100 -393.03244 -393.03244 -0.33642935 0.18265688 -0.53629922 -0.65564571 -393.03244 0 66200 -393.03244 -393.03244 -0.00021851729 0.00088244207 -0.021081554 0.019543561 -393.03244 0 66300 -393.03244 -393.03244 0.019198128 0.021558018 0.020021011 0.016015355 -393.03244 0 66400 -393.03244 -393.03244 1.6057728e-06 3.3899544e-05 -6.948574e-05 4.0403514e-05 -393.03244 0 66483 -393.03244 -393.03244 -1.5312732e-08 -1.7551621e-07 2.8944069e-08 1.0063395e-07 -393.03244 0 Loop time of 0.468265 on 1 procs for 457 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.032433924 -393.032442481 -393.032442481 Force two-norm initial, final = 0.0344095 2.68676e-10 Force max component initial, final = 0.0261429 2.11143e-10 Final line search alpha, max atom move = 1 2.11143e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40106 | 0.40106 | 0.40106 | 0.0 | 85.65 Neigh | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.32 Comm | 0.011113 | 0.011113 | 0.011113 | 0.0 | 2.37 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.10 Other | | 0.05403 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12989 ave 12989 max 12989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12989 Ave neighs/atom = 111.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66483 -393.02945 -393.02945 10.430129 -4.2918894 15.168985 20.413291 -393.02945 0 66500 -393.02946 -393.02946 -0.3154273 -0.19822077 -0.64735806 -0.10070307 -393.02946 0 66600 -393.02946 -393.02946 0.10956397 -0.19891473 0.43911203 0.088494616 -393.02946 0 66700 -393.02946 -393.02946 0.057084832 0.051333497 -0.038097607 0.15801861 -393.02946 0 66800 -393.02946 -393.02946 0.077109465 0.083917221 0.023726983 0.12368419 -393.02946 0 66900 -393.02946 -393.02946 0.0055191984 0.020346913 -0.0079090141 0.0041196961 -393.02946 0 66936 -393.02946 -393.02946 0.0050890201 0.0072733003 0.0027769969 0.005216763 -393.02946 0 Loop time of 0.309991 on 1 procs for 453 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 = -393.029453967 -393.029461544 -393.029461544 Force two-norm initial, final = 0.0323301 1.1373e-05 Force max component initial, final = 0.0245566 8.74977e-06 Final line search alpha, max atom move = 1 8.74977e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26325 | 0.26325 | 0.26325 | 0.0 | 84.92 Neigh | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.28 Comm | 0.010418 | 0.010418 | 0.010418 | 0.0 | 3.36 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.13 Other | | 0.03497 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12989 ave 12989 max 12989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12989 Ave neighs/atom = 111.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66936 -393.02669 -393.02669 9.5899069 -4.3815597 14.115263 19.036018 -393.02669 0 67000 -393.02669 -393.02669 -0.65413059 -0.65159076 -0.79096904 -0.51983198 -393.02669 0 67100 -393.02669 -393.02669 -0.0087717547 -0.021168511 -0.0031678889 -0.0019788646 -393.02669 0 67118 -393.02669 -393.02669 -0.0086895715 -0.029717792 -0.032972911 0.036621988 -393.02669 0 Loop time of 0.121949 on 1 procs for 182 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 = -393.026685683 -393.026692302 -393.026692302 Force two-norm initial, final = 0.0302118 7.07873e-05 Force max component initial, final = 0.0229001 4.40558e-05 Final line search alpha, max atom move = 1 4.40558e-05 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10389 | 0.10389 | 0.10389 | 0.0 | 85.19 Neigh | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.47 Comm | 0.0039673 | 0.0039673 | 0.0039673 | 0.0 | 3.25 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.03 Modify | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.13 Other | | 0.01332 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12992 ave 12992 max 12992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12992 Ave neighs/atom = 112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67118 -393.02413 -393.02413 8.646553 -4.6629982 12.998751 17.603906 -393.02413 0 67200 -393.02414 -393.02414 -0.13635977 -0.070628042 -0.01814117 -0.32031008 -393.02414 0 67300 -393.02414 -393.02414 -0.067868893 -0.17797466 -0.18257891 0.15694689 -393.02414 0 67400 -393.02414 -393.02414 -0.02812684 0.062891225 -0.061898457 -0.085373287 -393.02414 0 67500 -393.02414 -393.02414 -0.00046337378 0.00065123713 -0.00039514924 -0.0016462092 -393.02414 0 67600 -393.02414 -393.02414 -5.8291491e-07 -4.9486719e-06 -6.8928524e-06 1.009278e-05 -393.02414 0 67615 -393.02414 -393.02414 2.5437213e-06 3.2712324e-06 3.4357045e-06 9.2422705e-07 -393.02414 0 Loop time of 0.55585 on 1 procs for 497 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 = -393.02412957 -393.024135262 -393.024135262 Force two-norm initial, final = 0.0280458 8.38902e-09 Force max component initial, final = 0.0211776 4.13319e-09 Final line search alpha, max atom move = 1 4.13319e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47711 | 0.47711 | 0.47711 | 0.0 | 85.83 Neigh | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.10 Comm | 0.012148 | 0.012148 | 0.012148 | 0.0 | 2.19 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.09 Other | | 0.06539 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67615 -393.02179 -393.02179 7.6639279 -5.0024092 11.937774 16.056418 -393.02179 0 67700 -393.02179 -393.02179 0.04442417 0.063769598 -0.070827973 0.14033088 -393.02179 0 67800 -393.02179 -393.02179 0.0057914516 0.005338816 0.0049106051 0.0071249339 -393.02179 0 67900 -393.02179 -393.02179 0.0013059466 0.0013765978 0.0020325762 0.00050866592 -393.02179 0 68000 -393.02179 -393.02179 5.7001036e-08 1.1873738e-05 2.3732054e-06 -1.407594e-05 -393.02179 0 68027 -393.02179 -393.02179 4.0967405e-08 -9.8308366e-07 -2.119838e-06 3.2258239e-06 -393.02179 0 Loop time of 0.576849 on 1 procs for 412 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 = -393.021785077 -393.021789868 -393.021789868 Force two-norm initial, final = 0.0258461 5.28346e-09 Force max component initial, final = 0.0193162 3.88072e-09 Final line search alpha, max atom move = 1 3.88072e-09 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47399 | 0.47399 | 0.47399 | 0.0 | 82.17 Neigh | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.15 Comm | 0.054451 | 0.054451 | 0.054451 | 0.0 | 9.44 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.07 Other | | 0.04707 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68027 -393.01965 -393.01965 6.6139881 -5.4841383 10.829794 14.496309 -393.01965 0 68100 -393.01965 -393.01965 -0.02837105 -0.028757442 -0.025790522 -0.030565186 -393.01965 0 68200 -393.01965 -393.01965 0.002575062 8.5908048e-05 -0.0028564504 0.010495728 -393.01965 0 68300 -393.01965 -393.01965 1.5691587e-05 0.00011705791 -5.8361612e-05 -1.1621534e-05 -393.01965 0 68362 -393.01965 -393.01965 2.3335513e-07 5.3371389e-07 -4.0860956e-07 5.7496107e-07 -393.01965 0 Loop time of 0.444873 on 1 procs for 335 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 = -393.019650635 -393.01965459 -393.01965459 Force two-norm initial, final = 0.0236801 2.24235e-09 Force max component initial, final = 0.0174395 6.91695e-10 Final line search alpha, max atom move = 1 6.91695e-10 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41289 | 0.41289 | 0.41289 | 0.0 | 92.81 Neigh | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.14 Comm | 0.0071509 | 0.0071509 | 0.0071509 | 0.0 | 1.61 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.07 Other | | 0.02384 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68362 -393.01772 -393.01772 5.4966415 -6.0814623 9.7013326 12.870054 -393.01772 0 68400 -393.01773 -393.01773 -0.43176394 -0.97814624 0.94741914 -1.2645647 -393.01773 0 68500 -393.01773 -393.01773 0.00080014415 -0.01837443 0.010534124 0.010240739 -393.01773 0 68553 -393.01773 -393.01773 0.00045418271 0.0012975453 0.00023481124 -0.0001698084 -393.01773 0 Loop time of 0.132087 on 1 procs for 191 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 = -393.017723841 -393.017727022 -393.017727022 Force two-norm initial, final = 0.0215489 1.65474e-06 Force max component initial, final = 0.0154832 1.56103e-06 Final line search alpha, max atom move = 1 1.56103e-06 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11478 | 0.11478 | 0.11478 | 0.0 | 86.90 Neigh | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.44 Comm | 0.0038903 | 0.0038903 | 0.0038903 | 0.0 | 2.95 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.12 Other | | 0.01263 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68553 -393.016 -393.016 4.4648537 -6.4855298 8.5866901 11.293401 -393.016 0 68600 -393.016 -393.016 -0.15990433 -0.91542147 0.19384306 0.2418654 -393.016 0 68700 -393.016 -393.016 -0.041361911 0.016474388 -0.067150009 -0.073410112 -393.016 0 68800 -393.016 -393.016 0.00023203012 0.010413795 -0.047218897 0.037501192 -393.016 0 68900 -393.016 -393.016 0.0047660848 0.0063550254 0.0052261983 0.0027170307 -393.016 0 69000 -393.016 -393.016 -1.6855206e-08 3.6304769e-07 1.9379377e-06 -2.351551e-06 -393.016 0 69100 -393.016 -393.016 -6.7435867e-09 -3.7828306e-08 2.2446955e-08 -4.8494096e-09 -393.016 0 69129 -393.016 -393.016 1.8733815e-09 -1.2074475e-09 2.6172033e-09 4.2103888e-09 -393.016 0 Loop time of 0.384131 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 = -393.016001766 -393.016004268 -393.016004268 Force two-norm initial, final = 0.0194839 1.03217e-11 Force max component initial, final = 0.0135865 5.0653e-12 Final line search alpha, max atom move = 1 5.0653e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32763 | 0.32763 | 0.32763 | 0.0 | 85.29 Neigh | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.23 Comm | 0.012723 | 0.012723 | 0.012723 | 0.0 | 3.31 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.16 Other | | 0.04218 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69129 -393.01448 -393.01448 3.6981296 -6.2755366 7.5212313 9.8486941 -393.01448 0 69200 -393.01449 -393.01449 -0.12211418 -0.057335284 -0.18772181 -0.12128546 -393.01449 0 69258 -393.01449 -393.01449 0.00010100293 0.011102872 -0.013009788 0.0022099247 -393.01449 0 Loop time of 0.0872312 on 1 procs for 129 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 = -393.014483338 -393.014485266 -393.014485266 Force two-norm initial, final = 0.0173335 2.91343e-05 Force max component initial, final = 0.0118486 1.56515e-05 Final line search alpha, max atom move = 1 1.56515e-05 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07418 | 0.07418 | 0.07418 | 0.0 | 85.04 Neigh | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 1.39 Comm | 0.00281 | 0.00281 | 0.00281 | 0.0 | 3.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.14 Other | | 0.00889 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69258 -393.01317 -393.01317 2.9196855 -6.0615028 6.4403831 8.3801763 -393.01317 0 69300 -393.01317 -393.01317 -0.65924146 -1.1703038 -0.29782593 -0.50959465 -393.01317 0 69400 -393.01317 -393.01317 0.098779434 0.094315176 0.15809357 0.043929555 -393.01317 0 69500 -393.01317 -393.01317 0.00019127709 0.0048969424 -0.0025788707 -0.0017442404 -393.01317 0 69600 -393.01317 -393.01317 -0.00031525337 -0.00025782147 -0.00057203214 -0.00011590651 -393.01317 0 69700 -393.01317 -393.01317 5.4290707e-09 2.7167576e-08 2.9872199e-08 -4.0752564e-08 -393.01317 0 69779 -393.01317 -393.01317 4.2756728e-09 1.4948885e-08 2.7554544e-09 -4.8773213e-09 -393.01317 0 Loop time of 0.465358 on 1 procs for 521 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 = -393.013168195 -393.013169622 -393.013169622 Force two-norm initial, final = 0.015183 3.19358e-11 Force max component initial, final = 0.0100819 1.79847e-11 Final line search alpha, max atom move = 1 1.79847e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40039 | 0.40039 | 0.40039 | 0.0 | 86.04 Neigh | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.29 Comm | 0.011559 | 0.011559 | 0.011559 | 0.0 | 2.48 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.11 Other | | 0.05142 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69779 -393.01206 -393.01206 2.1519729 -5.8586484 5.3900054 6.9245616 -393.01206 0 69800 -393.01206 -393.01206 0.033119896 -0.012945338 0.17971233 -0.067407308 -393.01206 0 69900 -393.01206 -393.01206 0.065985704 0.050419546 0.09745521 0.050082356 -393.01206 0 70000 -393.01206 -393.01206 0.00029202417 0.00033940921 0.0002724965 0.0002641668 -393.01206 0 70074 -393.01206 -393.01206 1.8829188e-06 1.1442081e-05 1.9741885e-06 -7.7675135e-06 -393.01206 0 Loop time of 0.192017 on 1 procs for 295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.0120554 -393.0120564 -393.0120564 Force two-norm initial, final = 0.0131192 2.53149e-08 Force max component initial, final = 0.00833073 1.37658e-08 Final line search alpha, max atom move = 1 1.37658e-08 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16357 | 0.16357 | 0.16357 | 0.0 | 85.19 Neigh | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.34 Comm | 0.0063589 | 0.0063589 | 0.0063589 | 0.0 | 3.31 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.04 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.18 Other | | 0.021 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70074 -393.01114 -393.01114 1.6777432 -4.9582199 4.3789375 5.612512 -393.01114 0 70100 -393.01115 -393.01115 -0.14598288 -0.16116961 -0.13481641 -0.14196263 -393.01115 0 70200 -393.01115 -393.01115 -0.060749595 -0.0065430122 -0.12445273 -0.051253048 -393.01115 0 70300 -393.01115 -393.01115 -0.0059199092 -0.012411771 -0.0018352051 -0.0035127512 -393.01115 0 70400 -393.01115 -393.01115 -0.011393814 -0.012654159 -0.0049178787 -0.016609404 -393.01115 0 70500 -393.01115 -393.01115 -6.0440178e-06 8.9161056e-05 5.1235236e-05 -0.00015852835 -393.01115 0 70600 -393.01115 -393.01115 -1.9216902e-08 -1.4466385e-08 -1.1307592e-08 -3.1876729e-08 -393.01115 0 70621 -393.01115 -393.01115 5.9829235e-08 4.7806229e-08 3.5450451e-08 9.6231027e-08 -393.01115 0 Loop time of 0.597132 on 1 procs for 547 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.011144979 -393.01114566 -393.01114566 Force two-norm initial, final = 0.0107914 1.37004e-10 Force max component initial, final = 0.00675226 1.15773e-10 Final line search alpha, max atom move = 1 1.15773e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48714 | 0.48714 | 0.48714 | 0.0 | 81.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037051 | 0.037051 | 0.037051 | 0.0 | 6.20 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.08 Other | | 0.07234 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70621 -393.01044 -393.01044 1.3126028 -3.8309225 3.3905867 4.3781442 -393.01044 0 70700 -393.01044 -393.01044 0.0035627706 -0.00058914818 0.018029227 -0.006751767 -393.01044 0 70800 -393.01044 -393.01044 0.01813271 0.024489159 0.0074887711 0.022420199 -393.01044 0 70900 -393.01044 -393.01044 0.000356168 0.00042773699 0.00021219051 0.00042857649 -393.01044 0 70953 -393.01044 -393.01044 -3.0915547e-05 -0.00014399928 9.4041663e-05 -4.278902e-05 -393.01044 0 Loop time of 0.416562 on 1 procs for 332 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 = -393.010438897 -393.010439333 -393.010439333 Force two-norm initial, final = 0.00839643 2.18735e-07 Force max component initial, final = 0.00526724 1.73243e-07 Final line search alpha, max atom move = 1 1.73243e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32552 | 0.32552 | 0.32552 | 0.0 | 78.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066042 | 0.0066042 | 0.0066042 | 0.0 | 1.59 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.07 Other | | 0.08407 | | | 20.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70953 -393.00994 -393.00994 0.93629948 -2.7060313 2.398678 3.1162518 -393.00994 0 71000 -393.00994 -393.00994 -0.023471064 -0.060945296 -0.013432206 0.0039643095 -393.00994 0 71064 -393.00994 -393.00994 0.0006382486 -0.0011316121 -0.00023865263 0.0032850105 -393.00994 0 Loop time of 0.171578 on 1 procs for 111 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009938805 -393.009939055 -393.009939055 Force two-norm initial, final = 0.0059881 1.18973e-05 Force max component initial, final = 0.00374909 3.95212e-06 Final line search alpha, max atom move = 1 3.95212e-06 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14599 | 0.14599 | 0.14599 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028901 | 0.0028901 | 0.0028901 | 0.0 | 1.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.08 Other | | 0.02255 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71064 -393.00965 -393.00965 0.55650369 -1.5770141 1.4074872 1.8390379 -393.00965 0 71100 -393.00965 -393.00965 0.039137699 0.10185689 0.19664645 -0.18109024 -393.00965 0 71200 -393.00965 -393.00965 0.021319334 0.01868692 0.030044194 0.015226888 -393.00965 0 71300 -393.00965 -393.00965 0.00041515886 0.001105806 0.00042649909 -0.00028682854 -393.00965 0 71351 -393.00965 -393.00965 -9.9363643e-05 8.344663e-05 -5.8271587e-05 -0.00032326597 -393.00965 0 Loop time of 0.413093 on 1 procs for 287 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.00964585 -393.009645979 -393.009645979 Force two-norm initial, final = 0.0035949 6.749e-07 Force max component initial, final = 0.00221251 3.88914e-07 Final line search alpha, max atom move = 1 3.88914e-07 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35461 | 0.35461 | 0.35461 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006964 | 0.006964 | 0.006964 | 0.0 | 1.69 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.08 Other | | 0.05113 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71351 -393.00956 -393.00956 0.16646292 -0.45489513 0.40444574 0.54983814 -393.00956 0 71400 -393.00956 -393.00956 0.0021864423 -0.092397298 -0.040844014 0.13980064 -393.00956 0 71500 -393.00956 -393.00956 -7.7077911e-05 -8.1346411e-05 -0.00011800696 -3.1880359e-05 -393.00956 0 71600 -393.00956 -393.00956 3.8707805e-07 1.0857701e-06 -3.1729886e-07 3.9276287e-07 -393.00956 0 71699 -393.00956 -393.00956 -2.7821574e-09 -2.8144251e-09 -4.947561e-09 -5.8448602e-10 -393.00956 0 Loop time of 0.415182 on 1 procs for 348 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009560702 -393.009560771 -393.009560771 Force two-norm initial, final = 0.00137479 7.66528e-12 Force max component initial, final = 0.000661499 5.95231e-12 Final line search alpha, max atom move = 1 5.95231e-12 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38099 | 0.38099 | 0.38099 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077419 | 0.0077419 | 0.0077419 | 0.0 | 1.86 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.01 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.08 Other | | 0.02605 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71699 -393.00968 -393.00968 -0.22005751 0.67232239 -0.59226623 -0.74022868 -393.00968 0 71700 -393.00968 -393.00968 0.61704963 0.44403931 0.56470144 0.84240814 -393.00968 0 71800 -393.00968 -393.00968 -0.012468214 -0.014543491 -0.019005968 -0.0038551831 -393.00968 0 71900 -393.00968 -393.00968 1.7751489e-05 3.1944627e-05 1.9878613e-05 1.4312259e-06 -393.00968 0 72000 -393.00968 -393.00968 2.2384829e-08 -3.7517807e-08 -2.3208596e-07 3.3675825e-07 -393.00968 0 72100 -393.00968 -393.00968 5.6052862e-09 9.1705251e-09 3.8269341e-09 3.8183994e-09 -393.00968 0 72133 -393.00968 -393.00968 1.1095737e-08 6.6975185e-09 1.0963478e-08 1.5626216e-08 -393.00968 0 Loop time of 0.438048 on 1 procs for 434 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009683551 -393.009683625 -393.009683625 Force two-norm initial, final = 0.00171282 2.5334e-11 Force max component initial, final = 0.000890554 1.87996e-11 Final line search alpha, max atom move = 1 1.87996e-11 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34786 | 0.34786 | 0.34786 | 0.0 | 79.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054331 | 0.054331 | 0.054331 | 0.0 | 12.40 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.11 Other | | 0.03527 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72133 -393.01001 -393.01001 -0.59654435 1.7995021 -1.5871936 -2.0019415 -393.01001 0 72200 -393.01001 -393.01001 -0.065942579 -0.073636479 -0.030467433 -0.093723824 -393.01001 0 72300 -393.01001 -393.01001 -0.0076567163 -0.0094048648 -0.0087064856 -0.0048587985 -393.01001 0 72400 -393.01001 -393.01001 -0.021731461 -0.0021307714 -0.032163947 -0.030899665 -393.01001 0 72457 -393.01001 -393.01001 0.002471224 0.0030658132 -0.0002907879 0.0046386467 -393.01001 0 Loop time of 0.230592 on 1 procs for 324 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 = -393.010014122 -393.010014265 -393.010014265 Force two-norm initial, final = 0.00398345 1.21779e-05 Force max component initial, final = 0.0024085 5.58067e-06 Final line search alpha, max atom move = 1 5.58067e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19642 | 0.19642 | 0.19642 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076501 | 0.0076501 | 0.0076501 | 0.0 | 3.32 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.14 Other | | 0.02615 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72457 -393.01055 -393.01055 -0.9783589 2.9230771 -2.5795554 -3.2785985 -393.01055 0 72500 -393.01055 -393.01055 -0.017615688 -0.007441607 -0.016670333 -0.028735123 -393.01055 0 72600 -393.01055 -393.01055 -0.0003623866 0.00069240365 -0.0024889082 0.00070934476 -393.01055 0 72700 -393.01055 -393.01055 -3.5019906e-05 0.00016448522 -7.4210581e-05 -0.00019533436 -393.01055 0 72721 -393.01055 -393.01055 2.554925e-05 2.9708909e-05 3.0095862e-05 1.6842978e-05 -393.01055 0 Loop time of 0.178232 on 1 procs for 264 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.010551662 -393.010551942 -393.010551942 Force two-norm initial, final = 0.00638329 1.39127e-07 Force max component initial, final = 0.00394441 3.62077e-08 Final line search alpha, max atom move = 1 3.62077e-08 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15218 | 0.15218 | 0.15218 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058849 | 0.0058849 | 0.0058849 | 0.0 | 3.30 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.03 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.15 Other | | 0.01984 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72721 -393.01129 -393.01129 -1.3500198 4.0472642 -3.5681308 -4.5291928 -393.01129 0 72800 -393.0113 -393.0113 0.00056879168 -0.0013528112 0.0034895697 -0.00043038356 -393.0113 0 72900 -393.0113 -393.0113 -0.0020996888 -0.0047443252 -0.0023799295 0.00082518815 -393.0113 0 73000 -393.0113 -393.0113 -0.00013342694 -0.00024646432 -1.1332316e-05 -0.00014248419 -393.0113 0 73100 -393.0113 -393.0113 1.8323385e-06 1.2323621e-05 7.4124427e-06 -1.4239048e-05 -393.0113 0 73200 -393.0113 -393.0113 1.7276226e-09 -7.6871261e-09 5.2504385e-09 7.6195554e-09 -393.0113 0 73204 -393.0113 -393.0113 2.0493351e-08 2.7493752e-08 8.4080282e-09 2.5578273e-08 -393.0113 0 Loop time of 0.33826 on 1 procs for 483 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 = -393.011294941 -393.011295413 -393.011295413 Force two-norm initial, final = 0.00878127 4.63382e-11 Force max component initial, final = 0.00544897 3.30769e-11 Final line search alpha, max atom move = 1 3.30769e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28746 | 0.28746 | 0.28746 | 0.0 | 84.98 Neigh | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.29 Comm | 0.011202 | 0.011202 | 0.011202 | 0.0 | 3.31 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.14 Other | | 0.03806 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73204 -393.01224 -393.01224 -1.7251419 5.1667124 -4.5554917 -5.7866464 -393.01224 0 73300 -393.01224 -393.01224 0.065679164 0.066181413 0.096999209 0.033856869 -393.01224 0 73400 -393.01224 -393.01224 0.065591315 0.10403575 0.022121099 0.070617094 -393.01224 0 73500 -393.01224 -393.01224 0.027926764 0.035499112 -0.0034514605 0.051732641 -393.01224 0 73600 -393.01224 -393.01224 2.1500169e-06 -5.3074366e-06 -4.4972603e-06 1.6254748e-05 -393.01224 0 73700 -393.01224 -393.01224 -5.437427e-08 -8.0019477e-08 -9.0317796e-08 7.2144619e-09 -393.01224 0 73737 -393.01224 -393.01224 -1.1941918e-08 -1.9364582e-09 -1.1402461e-08 -2.2486835e-08 -393.01224 0 Loop time of 0.367029 on 1 procs for 533 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 = -393.01224222 -393.012242949 -393.012242949 Force two-norm initial, final = 0.0111889 3.06602e-11 Force max component initial, final = 0.00696177 2.70534e-11 Final line search alpha, max atom move = 1 2.70534e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31128 | 0.31128 | 0.31128 | 0.0 | 84.81 Neigh | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.25 Comm | 0.01219 | 0.01219 | 0.01219 | 0.0 | 3.32 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.14 Other | | 0.04204 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73737 -393.01339 -393.01339 -2.2430411 5.9375018 -5.5712076 -7.0954176 -393.01339 0 73800 -393.01339 -393.01339 -0.029987667 -0.15796967 -0.3263907 0.39439737 -393.01339 0 73900 -393.01339 -393.01339 -0.018428389 -0.020661421 -0.025910425 -0.0087133201 -393.01339 0 74000 -393.01339 -393.01339 -0.00034765813 0.00077143762 -0.0015917411 -0.00022267094 -393.01339 0 74100 -393.01339 -393.01339 0.0010127434 0.0012866501 0.00080379654 0.00094778359 -393.01339 0 74200 -393.01339 -393.01339 2.8437371e-08 4.609934e-08 2.2623327e-08 1.6589447e-08 -393.01339 0 74242 -393.01339 -393.01339 2.3628803e-09 -3.411361e-09 4.6820465e-09 5.8179554e-09 -393.01339 0 Loop time of 0.630592 on 1 procs for 505 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 = -393.013391697 -393.013392761 -393.013392761 Force two-norm initial, final = 0.0134352 1.51598e-11 Force max component initial, final = 0.0085363 6.99944e-12 Final line search alpha, max atom move = 1 6.99944e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49773 | 0.49773 | 0.49773 | 0.0 | 78.93 Neigh | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.19 Comm | 0.026974 | 0.026974 | 0.026974 | 0.0 | 4.28 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.08 Other | | 0.1041 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74242 -393.01474 -393.01474 -3.0280184 6.1179847 -6.6371004 -8.5649397 -393.01474 0 74300 -393.01475 -393.01475 -0.57319088 -0.24888081 -0.42616766 -1.0445242 -393.01475 0 74400 -393.01475 -393.01475 -0.022805811 -0.076497783 -0.041528365 0.049608714 -393.01475 0 74500 -393.01475 -393.01475 0.0082920554 0.011310253 0.0076588737 0.005907039 -393.01475 0 74600 -393.01475 -393.01475 -8.6193837e-07 -6.4126854e-05 0.00018818535 -0.00012664431 -393.01475 0 74625 -393.01475 -393.01475 9.6825406e-08 -1.7773744e-06 8.1739292e-07 1.2504577e-06 -393.01475 0 Loop time of 0.388673 on 1 procs for 383 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 = -393.014743719 -393.014745224 -393.014745224 Force two-norm initial, final = 0.0155122 1.32972e-08 Force max component initial, final = 0.0103042 2.43298e-09 Final line search alpha, max atom move = 1 2.43298e-09 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35111 | 0.35111 | 0.35111 | 0.0 | 90.34 Neigh | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.31 Comm | 0.0083966 | 0.0083966 | 0.0083966 | 0.0 | 2.16 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.08 Other | | 0.02757 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74625 -393.0163 -393.0163 -3.8076329 6.3222721 -7.7062225 -10.038948 -393.0163 0 74700 -393.0163 -393.0163 -0.018006284 0.38931622 -0.0071200783 -0.43621499 -393.0163 0 74800 -393.0163 -393.0163 0.010641126 0.015874914 0.037190688 -0.021142224 -393.0163 0 74900 -393.0163 -393.0163 0.0039841887 0.0056528312 0.0038435503 0.0024561847 -393.0163 0 75000 -393.0163 -393.0163 0.00048219994 0.0006410545 0.00028913485 0.00051641049 -393.0163 0 75100 -393.0163 -393.0163 -1.1384929e-08 -1.3019439e-09 -2.5319205e-08 -7.5336373e-09 -393.0163 0 75157 -393.0163 -393.0163 2.7581532e-09 -3.1032287e-09 6.892748e-09 4.4849402e-09 -393.0163 0 Loop time of 0.625083 on 1 procs for 532 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 = -393.016299176 -393.016301198 -393.016301198 Force two-norm initial, final = 0.0176579 1.1725e-11 Force max component initial, final = 0.0120775 8.29242e-12 Final line search alpha, max atom move = 1 8.29242e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55812 | 0.55812 | 0.55812 | 0.0 | 89.29 Neigh | 0.001543 | 0.001543 | 0.001543 | 0.0 | 0.25 Comm | 0.011389 | 0.011389 | 0.011389 | 0.0 | 1.82 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.08 Other | | 0.05346 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75157 -393.01806 -393.01806 -4.5883405 6.4816541 -8.7649247 -11.481751 -393.01806 0 75200 -393.01806 -393.01806 0.40754736 0.18663032 -0.2976365 1.3336483 -393.01806 0 75300 -393.01806 -393.01806 0.041536147 0.024629314 -0.049946234 0.14992536 -393.01806 0 75400 -393.01806 -393.01806 0.049223795 0.037014662 -0.01042463 0.12108135 -393.01806 0 75500 -393.01806 -393.01806 0.01858945 0.015893278 0.014864788 0.025010284 -393.01806 0 75579 -393.01806 -393.01806 6.4463932e-06 -1.8170557e-05 7.1579598e-05 -3.4069861e-05 -393.01806 0 Loop time of 0.588274 on 1 procs for 422 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 = -393.018058409 -393.018061015 -393.018061015 Force two-norm initial, final = 0.0197809 2.33366e-07 Force max component initial, final = 0.0138132 8.61144e-08 Final line search alpha, max atom move = 1 8.61144e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48035 | 0.48035 | 0.48035 | 0.0 | 81.65 Neigh | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 0.32 Comm | 0.034125 | 0.034125 | 0.034125 | 0.0 | 5.80 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.07 Other | | 0.07142 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75579 -393.02002 -393.02002 -5.6615784 5.9746368 -9.8781348 -13.081237 -393.02002 0 75600 -393.02003 -393.02003 0.51815377 0.14254863 0.13835499 1.2735577 -393.02003 0 75700 -393.02003 -393.02003 -0.057164136 0.031228491 -0.069440233 -0.13328067 -393.02003 0 75800 -393.02003 -393.02003 0.016660581 0.015368624 0.018340659 0.01627246 -393.02003 0 75900 -393.02003 -393.02003 -0.00047934945 -0.0014682575 -0.00046528966 0.00049549879 -393.02003 0 76000 -393.02003 -393.02003 3.8246444e-09 3.6182052e-08 2.3732461e-08 -4.844058e-08 -393.02003 0 76047 -393.02003 -393.02003 2.5256817e-09 4.0478168e-09 3.7966472e-09 -2.674189e-10 -393.02003 0 Loop time of 0.542482 on 1 procs for 468 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 = -393.020022868 -393.020026175 -393.020026175 Force two-norm initial, final = 0.0218325 9.20996e-12 Force max component initial, final = 0.0157374 4.86965e-12 Final line search alpha, max atom move = 1 4.86965e-12 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45814 | 0.45814 | 0.45814 | 0.0 | 84.45 Neigh | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 0.35 Comm | 0.027927 | 0.027927 | 0.027927 | 0.0 | 5.15 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.09 Other | | 0.05388 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76047 -393.0222 -393.0222 -6.7558255 5.3962607 -10.994101 -14.669637 -393.0222 0 76100 -393.0222 -393.0222 -1.1676442 -2.0925707 -0.34954115 -1.0608207 -393.0222 0 76200 -393.0222 -393.0222 -0.3463743 -0.59390383 -0.23298564 -0.21223343 -393.0222 0 76300 -393.0222 -393.0222 0.0026921813 0.022070616 -0.051857065 0.037862993 -393.0222 0 76400 -393.0222 -393.0222 -0.0010452559 0.056300369 -0.00080626586 -0.058629871 -393.0222 0 76500 -393.0222 -393.0222 -1.6626171e-05 -0.00011778601 0.00011627895 -4.8371449e-05 -393.0222 0 76600 -393.0222 -393.0222 -2.4586856e-06 -2.4243647e-06 -3.6358118e-06 -1.3158803e-06 -393.0222 0 76700 -393.0222 -393.0222 -1.6292562e-06 -1.7666408e-06 -1.9219176e-06 -1.1992103e-06 -393.0222 0 76776 -393.0222 -393.0222 -1.876868e-08 -1.466812e-08 -2.3663832e-08 -1.7974087e-08 -393.0222 0 Loop time of 0.747783 on 1 procs for 729 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.022195519 -393.022199606 -393.022199606 Force two-norm initial, final = 0.0239399 4.42651e-11 Force max component initial, final = 0.0176482 2.84685e-11 Final line search alpha, max atom move = 1 2.84685e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63745 | 0.63745 | 0.63745 | 0.0 | 85.25 Neigh | 0.0016589 | 0.0016589 | 0.0016589 | 0.0 | 0.22 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 2.49 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.11 Other | | 0.0891 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76776 -393.02458 -393.02458 -7.7910323 4.9256601 -12.087101 -16.211656 -393.02458 0 76800 -393.02458 -393.02458 2.1052906 0.17798655 2.455865 3.6820202 -393.02458 0 76900 -393.02458 -393.02458 -0.070083325 -0.39274172 0.76653113 -0.58403939 -393.02458 0 77000 -393.02458 -393.02458 0.0056383078 0.019962563 0.065319858 -0.068367498 -393.02458 0 77100 -393.02458 -393.02458 -0.013725133 -0.0012065163 -0.00085990121 -0.039108981 -393.02458 0 77165 -393.02458 -393.02458 0.014257796 0.028643474 0.0031426809 0.010987234 -393.02458 0 Loop time of 0.362268 on 1 procs for 389 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 = -393.02457863 -393.02458356 -393.02458356 Force two-norm initial, final = 0.0260885 3.77931e-05 Force max component initial, final = 0.0195031 3.44583e-05 Final line search alpha, max atom move = 1 3.44583e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28705 | 0.28705 | 0.28705 | 0.0 | 79.24 Neigh | 0.0014989 | 0.0014989 | 0.0014989 | 0.0 | 0.41 Comm | 0.0099695 | 0.0099695 | 0.0099695 | 0.0 | 2.75 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.12 Other | | 0.06322 | | | 17.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12992 ave 12992 max 12992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12992 Ave neighs/atom = 112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77165 -393.02717 -393.02717 -8.7549958 4.5972649 -13.168174 -17.694078 -393.02717 0 77200 -393.02718 -393.02718 -1.014389 -0.1618143 -2.4403541 -0.44099852 -393.02718 0 77300 -393.02718 -393.02718 0.53629714 -0.22753581 0.90783281 0.92859441 -393.02718 0 77400 -393.02718 -393.02718 0.046612049 0.085570335 0.059235659 -0.0049698461 -393.02718 0 77500 -393.02718 -393.02718 -0.0031352183 0.041815573 -0.042943274 -0.0082779538 -393.02718 0 77600 -393.02718 -393.02718 1.2015554e-05 -0.00032508627 0.00032518219 3.5950733e-05 -393.02718 0 77700 -393.02718 -393.02718 -4.2248401e-09 -1.9765877e-08 3.5587056e-08 -2.8495698e-08 -393.02718 0 77746 -393.02718 -393.02718 9.7873747e-09 -1.4265292e-09 1.5516735e-09 2.923698e-08 -393.02718 0 Loop time of 0.57241 on 1 procs for 581 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027173571 -393.027179396 -393.027179396 Force two-norm initial, final = 0.0282481 3.72139e-11 Force max component initial, final = 0.0212863 3.51726e-11 Final line search alpha, max atom move = 1 3.51726e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49493 | 0.49493 | 0.49493 | 0.0 | 86.46 Neigh | 0.0037296 | 0.0037296 | 0.0037296 | 0.0 | 0.65 Comm | 0.013053 | 0.013053 | 0.013053 | 0.0 | 2.28 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.10 Other | | 0.06 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12989 ave 12989 max 12989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12989 Ave neighs/atom = 111.974 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77746 -393.02998 -393.02998 -9.6706112 4.3517626 -14.235292 -19.128305 -393.02998 0 77800 -393.02999 -393.02999 -1.1172284 -0.22984729 -1.1594618 -1.9623761 -393.02999 0 77900 -393.02999 -393.02999 0.2449072 -0.038517574 0.48331636 0.28992282 -393.02999 0 78000 -393.02999 -393.02999 0.043367357 -0.00045130775 0.033950083 0.096603295 -393.02999 0 78100 -393.02999 -393.02999 -0.0020500527 -0.0022399079 -0.0018831237 -0.0020271267 -393.02999 0 78200 -393.02999 -393.02999 -1.0851862e-05 -1.4665613e-05 -6.0273362e-06 -1.1862635e-05 -393.02999 0 78291 -393.02999 -393.02999 4.3372469e-08 1.2372808e-07 1.1814171e-08 -5.424842e-09 -393.02999 0 Loop time of 0.356021 on 1 procs for 545 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 = -393.029980716 -393.029987476 -393.029987476 Force two-norm initial, final = 0.0303895 1.50548e-10 Force max component initial, final = 0.0230114 1.48842e-10 Final line search alpha, max atom move = 1 1.48842e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30223 | 0.30223 | 0.30223 | 0.0 | 84.89 Neigh | 0.002465 | 0.002465 | 0.002465 | 0.0 | 0.69 Comm | 0.011938 | 0.011938 | 0.011938 | 0.0 | 3.35 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.14 Other | | 0.0388 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12989 ave 12989 max 12989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12989 Ave neighs/atom = 111.974 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78291 -393.033 -393.033 -10.50472 4.2674315 -15.284089 -20.497502 -393.033 0 78300 -393.03301 -393.03301 4.3097408 3.5133794 6.1628822 3.2529607 -393.03301 0 78400 -393.03301 -393.03301 -0.01767409 -0.056937795 0.20535446 -0.20143893 -393.03301 0 78500 -393.03301 -393.03301 -3.1151153e-05 0.011445285 0.011655185 -0.023193923 -393.03301 0 78600 -393.03301 -393.03301 0.0080131406 0.0023842097 -0.0071702728 0.028825485 -393.03301 0 78700 -393.03301 -393.03301 -0.00015971586 -0.00017199589 -0.00016283742 -0.00014431427 -393.03301 0 78800 -393.03301 -393.03301 1.9920601e-07 2.1856385e-07 1.4861471e-07 2.3043948e-07 -393.03301 0 78807 -393.03301 -393.03301 1.1756657e-08 -4.6819019e-09 9.0084199e-09 3.0943453e-08 -393.03301 0 Loop time of 0.313697 on 1 procs for 516 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.032999361 -393.033007084 -393.033007084 Force two-norm initial, final = 0.0324968 4.00921e-11 Force max component initial, final = 0.0246582 3.72246e-11 Final line search alpha, max atom move = 1 3.72246e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26716 | 0.26716 | 0.26716 | 0.0 | 85.16 Neigh | 0.0023644 | 0.0023644 | 0.0023644 | 0.0 | 0.75 Comm | 0.010478 | 0.010478 | 0.010478 | 0.0 | 3.34 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.04 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.15 Other | | 0.03313 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12989 ave 12989 max 12989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12989 Ave neighs/atom = 111.974 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78807 -393.03623 -393.03623 -11.259467 4.3416268 -16.31298 -21.807049 -393.03623 0 78900 -393.03624 -393.03624 -0.27205028 -0.74938988 -0.0044134922 -0.062347473 -393.03624 0 79000 -393.03624 -393.03624 -0.30051001 -0.43397126 0.028436767 -0.49599554 -393.03624 0 79100 -393.03624 -393.03624 -0.056226325 -0.061443549 -0.045285614 -0.061949814 -393.03624 0 79182 -393.03624 -393.03624 -0.00054929882 -0.0045207771 0.0033897647 -0.00051688398 -393.03624 0 Loop time of 0.287705 on 1 procs for 375 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 = -393.036227622 -393.036236322 -393.036236322 Force two-norm initial, final = 0.0345624 2.00834e-05 Force max component initial, final = 0.0262332 5.43823e-06 Final line search alpha, max atom move = 1 5.43823e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23537 | 0.23537 | 0.23537 | 0.0 | 81.81 Neigh | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.63 Comm | 0.0079432 | 0.0079432 | 0.0079432 | 0.0 | 2.76 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.11 Other | | 0.04219 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79182 -393.03966 -393.03966 -11.91795 4.5802563 -17.31624 -23.017867 -393.03966 0 79200 -393.03967 -393.03967 -6.9781035 -6.3031427 -9.1053218 -5.525846 -393.03967 0 79270 -393.03967 -393.03967 0.0029516492 0.0014642692 -0.00031521972 0.0077058981 -393.03967 0 Loop time of 0.0537009 on 1 procs for 88 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.03966235 -393.039672007 -393.039672007 Force two-norm initial, final = 0.0365396 1.76827e-05 Force max component initial, final = 0.0276894 9.26981e-06 Final line search alpha, max atom move = 1 9.26981e-06 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044473 | 0.044473 | 0.044473 | 0.0 | 82.82 Neigh | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 3.36 Comm | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 3.44 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.16 Other | | 0.005469 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79270 -393.0433 -393.0433 -12.477059 5.0074236 -18.301267 -24.137333 -393.0433 0 79300 -393.04331 -393.04331 2.1639592 6.0675781 1.2371711 -0.81287168 -393.04331 0 79400 -393.04331 -393.04331 0.15971777 0.26166528 0.11343955 0.1040485 -393.04331 0 79500 -393.04331 -393.04331 -0.015965208 0.002121949 -0.019033721 -0.030983851 -393.04331 0 79600 -393.04331 -393.04331 -0.01251678 -0.0047378452 -0.0134677 -0.019344796 -393.04331 0 79626 -393.04331 -393.04331 -0.00024453039 -0.00087108084 -0.0015039891 0.0016414788 -393.04331 0 Loop time of 0.212617 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 = energy tolerance Energy initial, next-to-last, final = -393.043298944 -393.043309589 -393.043309589 Force two-norm initial, final = 0.0384469 5.32668e-06 Force max component initial, final = 0.0290355 1.97459e-06 Final line search alpha, max atom move = 1 1.97459e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18008 | 0.18008 | 0.18008 | 0.0 | 84.70 Neigh | 0.002435 | 0.002435 | 0.002435 | 0.0 | 1.15 Comm | 0.0071054 | 0.0071054 | 0.0071054 | 0.0 | 3.34 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.12 Other | | 0.02267 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79626 -393.04713 -393.04713 -12.946301 5.6116676 -19.256176 -25.194395 -393.04713 0 79700 -393.04714 -393.04714 -0.013003772 0.43553066 -0.93910528 0.4645633 -393.04714 0 79800 -393.04714 -393.04714 0.33611905 -0.23503814 0.34308009 0.9003152 -393.04714 0 79900 -393.04714 -393.04714 0.10073419 0.19740925 0.056012562 0.048780741 -393.04714 0 80000 -393.04714 -393.04714 -0.0014702947 -0.016644339 -0.009238591 0.021472046 -393.04714 0 80100 -393.04714 -393.04714 -0.00013701603 -0.00023421485 -0.0001498183 -2.7014947e-05 -393.04714 0 80200 -393.04714 -393.04714 -1.520087e-07 -2.1705127e-07 -2.066802e-07 -3.2294618e-08 -393.04714 0 80263 -393.04714 -393.04714 2.507488e-08 2.4300981e-08 2.5370465e-08 2.5553193e-08 -393.04714 0 Loop time of 0.414466 on 1 procs for 637 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 = -393.047131503 -393.047143049 -393.047143049 Force two-norm initial, final = 0.0403045 6.61774e-11 Force max component initial, final = 0.0303066 3.07382e-11 Final line search alpha, max atom move = 1 3.07382e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35218 | 0.35218 | 0.35218 | 0.0 | 84.97 Neigh | 0.0025933 | 0.0025933 | 0.0025933 | 0.0 | 0.63 Comm | 0.013846 | 0.013846 | 0.013846 | 0.0 | 3.34 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.14 Other | | 0.04517 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80263 -393.05115 -393.05115 -13.296648 6.4143051 -20.188106 -26.116143 -393.05115 0 80300 -393.05116 -393.05116 2.2838042 2.8694818 0.75271721 3.2292135 -393.05116 0 80400 -393.05116 -393.05116 0.57190253 0.75398066 0.70527397 0.25645296 -393.05116 0 80500 -393.05116 -393.05116 -0.020394603 -0.042895311 0.013966713 -0.032255213 -393.05116 0 80600 -393.05116 -393.05116 -0.011869042 0.0080829137 -0.043774769 8.4728982e-05 -393.05116 0 80700 -393.05116 -393.05116 -1.6509643e-06 1.3928978e-05 3.9968002e-05 -5.8849873e-05 -393.05116 0 80724 -393.05116 -393.05116 -8.1303193e-07 1.7090324e-06 2.4584041e-07 -4.3939685e-06 -393.05116 0 Loop time of 0.49442 on 1 procs for 461 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 = -393.051152402 -393.051164823 -393.051164823 Force two-norm initial, final = 0.042059 1.5145e-08 Force max component initial, final = 0.0314148 5.28546e-09 Final line search alpha, max atom move = 1 5.28546e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43422 | 0.43422 | 0.43422 | 0.0 | 87.82 Neigh | 0.0047028 | 0.0047028 | 0.0047028 | 0.0 | 0.95 Comm | 0.010142 | 0.010142 | 0.010142 | 0.0 | 2.05 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.08 Other | | 0.04485 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80724 -393.05535 -393.05535 -13.552657 7.4102468 -21.097995 -26.970223 -393.05535 0 80800 -393.05537 -393.05537 -0.40551612 -0.12055862 0.36780247 -1.4637922 -393.05537 0 80900 -393.05537 -393.05537 0.085041861 -0.17582958 -0.1919905 0.62294566 -393.05537 0 81000 -393.05537 -393.05537 0.045485602 0.032030427 0.1285624 -0.024136024 -393.05537 0 81100 -393.05537 -393.05537 -0.00031970745 0.0058640259 -0.0058813779 -0.00094177034 -393.05537 0 81200 -393.05537 -393.05537 -3.7010471e-05 -1.7769653e-05 -3.366414e-05 -5.9597619e-05 -393.05537 0 81300 -393.05537 -393.05537 7.137249e-08 9.0530319e-08 7.7757571e-08 4.5829579e-08 -393.05537 0 81335 -393.05537 -393.05537 8.1284063e-10 2.4871011e-09 -1.9295753e-09 1.8809961e-09 -393.05537 0 Loop time of 0.522168 on 1 procs for 611 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 = -393.05535248 -393.055365715 -393.055365715 Force two-norm initial, final = 0.0437845 1.21439e-11 Force max component initial, final = 0.0324416 2.99156e-12 Final line search alpha, max atom move = 1 2.99156e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46153 | 0.46153 | 0.46153 | 0.0 | 88.39 Neigh | 0.0033729 | 0.0033729 | 0.0033729 | 0.0 | 0.65 Comm | 0.013398 | 0.013398 | 0.013398 | 0.0 | 2.57 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.10 Other | | 0.04324 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12993 Ave neighs/atom = 112.009 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81335 -393.05972 -393.05972 -13.686194 8.6135025 -21.97479 -27.697295 -393.05972 0 81400 -393.05973 -393.05973 0.61600094 0.96192507 -0.14043286 1.0265106 -393.05973 0 81500 -393.05973 -393.05973 -0.054596473 0.10005578 -0.24677085 -0.017074347 -393.05973 0 81600 -393.05973 -393.05973 0.19090138 0.34848763 0.13332246 0.090894044 -393.05973 0 81700 -393.05973 -393.05973 0.00053692931 0.0023564293 -3.07344e-05 -0.00071490699 -393.05973 0 81800 -393.05973 -393.05973 -9.8336902e-05 3.1120035e-05 -8.853087e-05 -0.00023759987 -393.05973 0 81900 -393.05973 -393.05973 -3.3279288e-09 -4.5431483e-07 -6.4014377e-09 4.5073248e-07 -393.05973 0 81999 -393.05973 -393.05973 -5.6606164e-09 -4.665146e-09 -1.4904587e-08 2.5878839e-09 -393.05973 0 Loop time of 0.60081 on 1 procs for 664 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 = -393.059720871 -393.059734844 -393.059734844 Force two-norm initial, final = 0.0454351 2.18782e-11 Force max component initial, final = 0.0333156 1.79278e-11 Final line search alpha, max atom move = 1 1.79278e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50335 | 0.50335 | 0.50335 | 0.0 | 83.78 Neigh | 0.0028017 | 0.0028017 | 0.0028017 | 0.0 | 0.47 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 2.53 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.11 Other | | 0.07867 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12994 ave 12994 max 12994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12994 Ave neighs/atom = 112.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81999 -393.06424 -393.06424 -13.69942 10.017763 -22.811558 -28.304465 -393.06424 0 82000 -393.06425 -393.06425 10.158973 20.949735 4.5469205 4.9802646 -393.06425 0 82100 -393.06426 -393.06426 0.41073798 -0.1176649 0.52696568 0.82291316 -393.06426 0 82200 -393.06426 -393.06426 -0.0063987579 -0.20618377 0.17002301 0.016964478 -393.06426 0 82300 -393.06426 -393.06426 0.015757011 -0.12902068 0.087182874 0.089108838 -393.06426 0 82400 -393.06426 -393.06426 -3.5387754e-05 0.00063384586 -0.00078120272 4.1193602e-05 -393.06426 0 82500 -393.06426 -393.06426 4.7328876e-06 2.1254393e-05 -7.6715506e-05 6.9659775e-05 -393.06426 0 82600 -393.06426 -393.06426 8.6735874e-08 1.0611052e-07 -1.437443e-08 1.6847153e-07 -393.06426 0 82641 -393.06426 -393.06426 4.4626167e-09 1.1303945e-08 4.8489614e-09 -2.7650557e-09 -393.06426 0 Loop time of 0.486863 on 1 procs for 642 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 = -393.064244959 -393.064259573 -393.064259573 Force two-norm initial, final = 0.047029 1.58608e-11 Force max component initial, final = 0.0340452 1.35961e-11 Final line search alpha, max atom move = 1 1.35961e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40528 | 0.40528 | 0.40528 | 0.0 | 83.24 Neigh | 0.0029874 | 0.0029874 | 0.0029874 | 0.0 | 0.61 Comm | 0.033306 | 0.033306 | 0.033306 | 0.0 | 6.84 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.12 Other | | 0.04459 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12994 ave 12994 max 12994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12994 Ave neighs/atom = 112.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82641 -393.06891 -393.06891 -13.600854 11.614269 -23.624656 -28.792176 -393.06891 0 82700 -393.06893 -393.06893 -0.97607239 -2.3220759 -0.49959581 -0.10654545 -393.06893 0 82800 -393.06893 -393.06893 0.37345063 0.20858444 0.53156417 0.38020329 -393.06893 0 82900 -393.06893 -393.06893 -0.084041899 -0.21770003 0.06167859 -0.09610426 -393.06893 0 83000 -393.06893 -393.06893 -0.005655682 0.079028812 -0.055694289 -0.040301569 -393.06893 0 83100 -393.06893 -393.06893 -0.0001122783 0.00014440254 4.7934047e-05 -0.00052917148 -393.06893 0 83200 -393.06893 -393.06893 -4.9963221e-06 -8.9479715e-07 -9.7638503e-06 -4.3303189e-06 -393.06893 0 83300 -393.06893 -393.06893 1.3243063e-08 1.3903421e-08 1.5703317e-08 1.0122453e-08 -393.06893 0 83332 -393.06893 -393.06893 -5.180431e-10 3.0585091e-10 1.2221316e-10 -1.9821934e-09 -393.06893 0 Loop time of 0.490747 on 1 procs for 691 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 = -393.068910335 -393.06892549 -393.06892549 Force two-norm initial, final = 0.0485958 3.04179e-12 Force max component initial, final = 0.0346312 2.38419e-12 Final line search alpha, max atom move = 1 2.38419e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41181 | 0.41181 | 0.41181 | 0.0 | 83.91 Neigh | 0.0044913 | 0.0044913 | 0.0044913 | 0.0 | 0.92 Comm | 0.026711 | 0.026711 | 0.026711 | 0.0 | 5.44 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.12 Other | | 0.047 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12994 ave 12994 max 12994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12994 Ave neighs/atom = 112.017 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83332 -393.0737 -393.0737 -13.38076 13.412782 -24.394952 -29.160111 -393.0737 0 83400 -393.07372 -393.07372 0.34962505 0.28210042 0.41744668 0.34932805 -393.07372 0 83500 -393.07372 -393.07372 0.14275725 0.074419274 0.14377426 0.21007822 -393.07372 0 83600 -393.07372 -393.07372 0.044021685 0.053931597 0.012576847 0.065556611 -393.07372 0 83700 -393.07372 -393.07372 0.0092951406 0.012518466 0.0015702489 0.013796707 -393.07372 0 83737 -393.07372 -393.07372 -0.014894599 -0.028929116 -0.047421935 0.031667253 -393.07372 0 Loop time of 0.467974 on 1 procs for 405 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 = -393.073700781 -393.073716372 -393.073716372 Force two-norm initial, final = 0.0501458 7.70362e-05 Force max component initial, final = 0.0350731 5.70381e-05 Final line search alpha, max atom move = 1 5.70381e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37488 | 0.37488 | 0.37488 | 0.0 | 80.11 Neigh | 0.0055969 | 0.0055969 | 0.0055969 | 0.0 | 1.20 Comm | 0.021365 | 0.021365 | 0.021365 | 0.0 | 4.57 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.08 Other | | 0.06568 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12987 ave 12987 max 12987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12987 Ave neighs/atom = 111.957 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83737 -393.0786 -393.0786 -13.059672 15.36709 -25.185167 -29.360938 -393.0786 0 83800 -393.07861 -393.07861 -0.13716314 -0.096806758 0.17311885 -0.48780152 -393.07861 0 83900 -393.07861 -393.07861 0.008152725 0.011352998 0.0041813796 0.0089237972 -393.07861 0 84000 -393.07861 -393.07861 8.8446935e-07 -5.6022309e-05 -4.3794177e-05 0.00010246989 -393.07861 0 84100 -393.07861 -393.07861 -9.0016784e-08 -5.557233e-07 2.3690747e-07 4.8765483e-08 -393.07861 0 84200 -393.07861 -393.07861 -3.9073519e-09 2.4365894e-08 -4.8732927e-08 1.2644977e-08 -393.07861 0 84214 -393.07861 -393.07861 1.1418786e-09 1.0177966e-09 -2.5674906e-09 4.9753298e-09 -393.07861 0 Loop time of 0.297687 on 1 procs for 477 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 = -393.078598283 -393.078614189 -393.078614189 Force two-norm initial, final = 0.0516897 1.06712e-11 Force max component initial, final = 0.035314 5.98414e-12 Final line search alpha, max atom move = 1 5.98414e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2488 | 0.2488 | 0.2488 | 0.0 | 83.58 Neigh | 0.007087 | 0.007087 | 0.007087 | 0.0 | 2.38 Comm | 0.010079 | 0.010079 | 0.010079 | 0.0 | 3.39 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.13 Other | | 0.0312 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12987 ave 12987 max 12987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12987 Ave neighs/atom = 111.957 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84214 -393.08358 -393.08358 -12.589099 17.555735 -25.831446 -29.491586 -393.08358 0 84300 -393.0836 -393.0836 0.092868588 0.23945773 0.16429933 -0.1251513 -393.0836 0 84400 -393.0836 -393.0836 0.15997941 0.4909272 0.23734971 -0.24833868 -393.0836 0 84500 -393.0836 -393.0836 0.27412195 0.42466492 -0.0024975665 0.40019851 -393.0836 0 84600 -393.0836 -393.0836 -0.011702455 -0.029678314 0.015150773 -0.020579825 -393.0836 0 84700 -393.0836 -393.0836 -0.0023174609 -0.0044813201 -0.0017073283 -0.00076373439 -393.0836 0 84724 -393.0836 -393.0836 -6.1684815e-05 -9.7729766e-05 -0.0001093956 2.2070925e-05 -393.0836 0 Loop time of 0.39819 on 1 procs for 510 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 = -393.083583033 -393.083599135 -393.083599135 Force two-norm initial, final = 0.0532489 7.41423e-07 Force max component initial, final = 0.0354705 2.05314e-07 Final line search alpha, max atom move = 1 2.05314e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34716 | 0.34716 | 0.34716 | 0.0 | 87.19 Neigh | 0.0031648 | 0.0031648 | 0.0031648 | 0.0 | 0.79 Comm | 0.010915 | 0.010915 | 0.010915 | 0.0 | 2.74 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.11 Other | | 0.03637 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12987 ave 12987 max 12987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12987 Ave neighs/atom = 111.957 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84724 -393.08863 -393.08863 -12.015206 19.875352 -26.485241 -29.43573 -393.08863 0 84800 -393.08865 -393.08865 0.1002592 0.70955248 0.5261912 -0.93496609 -393.08865 0 84900 -393.08865 -393.08865 0.11609398 0.17536654 0.40593005 -0.23301465 -393.08865 0 85000 -393.08865 -393.08865 -0.21330752 -0.30415275 -0.20620227 -0.12956753 -393.08865 0 85100 -393.08865 -393.08865 -0.0029928735 0.010277472 0.0070095374 -0.026265629 -393.08865 0 85196 -393.08865 -393.08865 -0.00023686589 -0.00015383042 -0.0003377824 -0.00021898486 -393.08865 0 Loop time of 0.632221 on 1 procs for 472 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 = -393.088633496 -393.088649664 -393.088649664 Force two-norm initial, final = 0.0548159 5.22636e-07 Force max component initial, final = 0.0354028 4.06259e-07 Final line search alpha, max atom move = 1 4.06259e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56149 | 0.56149 | 0.56149 | 0.0 | 88.81 Neigh | 0.013277 | 0.013277 | 0.013277 | 0.0 | 2.10 Comm | 0.010703 | 0.010703 | 0.010703 | 0.0 | 1.69 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.07 Other | | 0.04626 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12987 ave 12987 max 12987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12987 Ave neighs/atom = 111.957 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85196 -393.09373 -393.09373 -11.334009 22.335295 -27.094534 -29.242789 -393.09373 0 85200 -393.09373 -393.09373 -39.628134 -42.922796 -18.778546 -57.183059 -393.09373 0 85300 -393.09374 -393.09374 0.17315235 1.43106 -0.77065049 -0.1409525 -393.09374 0 85400 -393.09374 -393.09374 0.035951087 0.14661273 -0.083031938 0.044272468 -393.09374 0 85500 -393.09374 -393.09374 -0.0051446929 0.012006478 0.0031595756 -0.030600132 -393.09374 0 85600 -393.09374 -393.09374 -0.00012476621 -0.00016944994 -6.95782e-06 -0.00019789087 -393.09374 0 85693 -393.09374 -393.09374 3.674383e-07 6.8529495e-07 4.7644712e-07 -5.9427162e-08 -393.09374 0 Loop time of 0.587714 on 1 procs for 497 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 = -393.093726474 -393.09374258 -393.09374258 Force two-norm initial, final = 0.0564205 1.15808e-09 Force max component initial, final = 0.0351701 8.24158e-10 Final line search alpha, max atom move = 1 8.24158e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49881 | 0.49881 | 0.49881 | 0.0 | 84.87 Neigh | 0.0030501 | 0.0030501 | 0.0030501 | 0.0 | 0.52 Comm | 0.043106 | 0.043106 | 0.043106 | 0.0 | 7.33 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.09 Other | | 0.04213 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12987 ave 12987 max 12987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12987 Ave neighs/atom = 111.957 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85693 -393.09884 -393.09884 -10.563917 24.896135 -27.664586 -28.923299 -393.09884 0 85700 -393.09885 -393.09885 -1.2963628 -1.1031297 -4.5141571 1.7281984 -393.09885 0 85800 -393.09885 -393.09885 1.1068027 1.2871455 1.8294889 0.20377357 -393.09885 0 85900 -393.09885 -393.09885 0.00063348139 -0.0075880923 0.014840081 -0.0053515441 -393.09885 0 85920 -393.09885 -393.09885 0.0023910282 -0.012271006 0.0069032944 0.012540796 -393.09885 0 Loop time of 0.164457 on 1 procs for 227 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.098837216 -393.098853141 -393.098853141 Force two-norm initial, final = 0.058073 2.42757e-05 Force max component initial, final = 0.0347853 1.50827e-05 Final line search alpha, max atom move = 1 1.50827e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13582 | 0.13582 | 0.13582 | 0.0 | 82.59 Neigh | 0.0045977 | 0.0045977 | 0.0045977 | 0.0 | 2.80 Comm | 0.0055974 | 0.0055974 | 0.0055974 | 0.0 | 3.40 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.16 Other | | 0.01813 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12995 ave 12995 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12995 Ave neighs/atom = 112.026 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85920 -393.10394 -393.10394 -9.710265 27.517894 -28.19024 -28.458449 -393.10394 0 86000 -393.10396 -393.10396 0.79388127 1.4033684 -0.0095002318 0.98777562 -393.10396 0 86100 -393.10396 -393.10396 0.0038333598 0.0057347542 -0.0058011769 0.011566502 -393.10396 0 86144 -393.10396 -393.10396 0.0007056158 0.0031827942 0.0020821895 -0.0031481363 -393.10396 0 Loop time of 0.196824 on 1 procs for 224 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.103939563 -393.103955188 -393.103955188 Force two-norm initial, final = 0.0597465 7.32753e-06 Force max component initial, final = 0.0342258 3.8276e-06 Final line search alpha, max atom move = 1 3.8276e-06 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15852 | 0.15852 | 0.15852 | 0.0 | 80.54 Neigh | 0.0024598 | 0.0024598 | 0.0024598 | 0.0 | 1.25 Comm | 0.01761 | 0.01761 | 0.01761 | 0.0 | 8.95 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.12 Other | | 0.01796 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13003 ave 13003 max 13003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13003 Ave neighs/atom = 112.095 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86144 -393.10901 -393.10901 -8.7767029 30.220524 -28.681121 -27.869512 -393.10901 0 86200 -393.10902 -393.10902 -0.65076342 -1.6833444 0.066149846 -0.33509571 -393.10902 0 86300 -393.10902 -393.10902 -0.014032767 -0.036161835 -0.022754132 0.016817667 -393.10902 0 86400 -393.10902 -393.10902 -0.0084729932 0.0039789544 -0.01913738 -0.010260554 -393.10902 0 86406 -393.10902 -393.10902 -0.0049164498 0.0012258321 -0.012320482 -0.0036546991 -393.10902 0 Loop time of 0.370592 on 1 procs for 262 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 = -393.109006103 -393.10902132 -393.10902132 Force two-norm initial, final = 0.0614889 1.65112e-05 Force max component initial, final = 0.0363445 1.48174e-05 Final line search alpha, max atom move = 1 1.48174e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33882 | 0.33882 | 0.33882 | 0.0 | 91.43 Neigh | 0.0049667 | 0.0049667 | 0.0049667 | 0.0 | 1.34 Comm | 0.0064464 | 0.0064464 | 0.0064464 | 0.0 | 1.74 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.07 Other | | 0.02006 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13003 ave 13003 max 13003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13003 Ave neighs/atom = 112.095 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86406 -393.11401 -393.11401 -7.7999451 32.900121 -29.151666 -27.148291 -393.11401 0 86500 -393.11402 -393.11402 -0.0050545339 0.00030130844 -0.0056626274 -0.0098022828 -393.11402 0 86600 -393.11402 -393.11402 0.00094106809 0.001110283 0.00084496675 0.00086795451 -393.11402 0 86700 -393.11402 -393.11402 0.0003277535 0.00083228348 0.00048772654 -0.00033674951 -393.11402 0 86761 -393.11402 -393.11402 -3.1290021e-08 -1.0573816e-06 1.1641785e-06 -2.0066695e-07 -393.11402 0 Loop time of 0.450109 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 = -393.114008396 -393.11402312 -393.11402312 Force two-norm initial, final = 0.0632419 2.64915e-08 Force max component initial, final = 0.0395666 5.4036e-09 Final line search alpha, max atom move = 0.5 2.7018e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31206 | 0.31206 | 0.31206 | 0.0 | 69.33 Neigh | 0.018183 | 0.018183 | 0.018183 | 0.0 | 4.04 Comm | 0.014361 | 0.014361 | 0.014361 | 0.0 | 3.19 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.07 Other | | 0.1051 | | | 23.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13203 Ave neighs/atom = 113.819 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86761 -393.11892 -393.11892 -6.7692305 35.537079 -29.546155 -26.298615 -393.11892 0 86800 -393.11893 -393.11893 0.04731009 -0.037275142 0.16113453 0.018070879 -393.11893 0 86900 -393.11893 -393.11893 -0.20042944 -0.080900056 -0.56458505 0.044196791 -393.11893 0 87000 -393.11893 -393.11893 -0.041602842 -0.051838802 -0.037906371 -0.035063351 -393.11893 0 87100 -393.11893 -393.11893 -0.030074586 -0.040381971 -0.02276413 -0.027077656 -393.11893 0 87200 -393.11893 -393.11893 -0.00025789648 0.00045445043 -0.0042814464 0.0030533065 -393.11893 0 87300 -393.11893 -393.11893 -7.6175245e-05 -0.00010309572 -7.3656885e-05 -5.1773134e-05 -393.11893 0 87350 -393.11893 -393.11893 -1.7658294e-07 -5.778584e-07 -9.7869382e-07 1.0268034e-06 -393.11893 0 Loop time of 0.845739 on 1 procs for 589 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 = -393.118917273 -393.118931394 -393.118931394 Force two-norm initial, final = 0.0649558 2.3693e-09 Force max component initial, final = 0.0427374 1.23487e-09 Final line search alpha, max atom move = 1 1.23487e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74668 | 0.74668 | 0.74668 | 0.0 | 88.29 Neigh | 0.0033758 | 0.0033758 | 0.0033758 | 0.0 | 0.40 Comm | 0.045087 | 0.045087 | 0.045087 | 0.0 | 5.33 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.07 Other | | 0.04991 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13211 Ave neighs/atom = 113.888 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87350 -393.1237 -393.1237 -5.690978 38.06568 -29.908125 -25.230489 -393.1237 0 87400 -393.12372 -393.12372 -0.22622238 -0.64059732 0.33792899 -0.37599881 -393.12372 0 87500 -393.12372 -393.12372 0.018724342 0.080436825 -0.030539918 0.0062761193 -393.12372 0 87580 -393.12372 -393.12372 0.025918495 -0.0039489888 0.035138681 0.046565795 -393.12372 0 Loop time of 0.332659 on 1 procs for 230 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.123702969 -393.123716365 -393.123716365 Force two-norm initial, final = 0.0665571 7.1968e-05 Force max component initial, final = 0.0457779 5.60011e-05 Final line search alpha, max atom move = 1 5.60011e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2911 | 0.2911 | 0.2911 | 0.0 | 87.51 Neigh | 0.0024917 | 0.0024917 | 0.0024917 | 0.0 | 0.75 Comm | 0.0054495 | 0.0054495 | 0.0054495 | 0.0 | 1.64 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.016387 | 0.016387 | 0.016387 | 0.0 | 4.93 Other | | 0.01719 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13235 ave 13235 max 13235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13235 Ave neighs/atom = 114.095 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87580 -393.12834 -393.12834 -4.6294428 40.362988 -30.215678 -24.035639 -393.12834 0 87600 -393.12835 -393.12835 1.0220193 1.1108827 0.93771188 1.0174633 -393.12835 0 87700 -393.12835 -393.12835 -0.2009269 -0.023506774 -0.17524695 -0.40402697 -393.12835 0 87800 -393.12835 -393.12835 -0.025077342 0.0029284459 -0.068165871 -0.0099946013 -393.12835 0 87900 -393.12835 -393.12835 -0.009367423 -0.029744486 0.019682854 -0.018040637 -393.12835 0 88000 -393.12835 -393.12835 8.6006331e-05 8.7341098e-05 8.6475965e-05 8.4201931e-05 -393.12835 0 88001 -393.12835 -393.12835 -1.1394842e-05 0.00038981304 -0.00025017788 -0.00017381969 -393.12835 0 Loop time of 0.559441 on 1 procs for 421 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 = -393.128335496 -393.128348121 -393.128348121 Force two-norm initial, final = 0.0679803 5.97348e-07 Force max component initial, final = 0.0485402 4.68755e-07 Final line search alpha, max atom move = 1 4.68755e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47657 | 0.47657 | 0.47657 | 0.0 | 85.19 Neigh | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.28 Comm | 0.0093944 | 0.0093944 | 0.0093944 | 0.0 | 1.68 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.07 Other | | 0.07141 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13235 ave 13235 max 13235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13235 Ave neighs/atom = 114.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88001 -393.13279 -393.13279 -3.6855793 42.42254 -30.554323 -22.924955 -393.13279 0 88100 -393.1328 -393.1328 -0.3024266 -0.31358447 -0.14499163 -0.44870369 -393.1328 0 88200 -393.1328 -393.1328 -0.15965026 -0.37212766 -0.21937699 0.11255386 -393.1328 0 88300 -393.1328 -393.1328 0.019330426 0.00039864893 0.01920536 0.038387268 -393.1328 0 88400 -393.1328 -393.1328 -4.2500117e-05 5.3808964e-05 -0.00010871306 -7.2596254e-05 -393.1328 0 88500 -393.1328 -393.1328 -2.1154763e-06 2.45163e-06 1.5125488e-06 -1.0310608e-05 -393.1328 0 88600 -393.1328 -393.1328 -3.6602345e-07 -6.5000687e-07 -8.1097158e-08 -3.6696631e-07 -393.1328 0 88671 -393.1328 -393.1328 1.1234803e-10 -1.606402e-10 1.6152589e-10 3.3615838e-10 -393.1328 0 Loop time of 0.500559 on 1 procs for 670 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.132785528 -393.132797339 -393.132797339 Force two-norm initial, final = 0.0693638 2.37875e-12 Force max component initial, final = 0.0510167 5.48277e-13 Final line search alpha, max atom move = 1 5.48277e-13 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39222 | 0.39222 | 0.39222 | 0.0 | 78.36 Neigh | 0.013702 | 0.013702 | 0.013702 | 0.0 | 2.74 Comm | 0.017247 | 0.017247 | 0.017247 | 0.0 | 3.45 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.13 Other | | 0.07665 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88671 -393.13702 -393.13702 -2.7771409 44.163393 -30.846929 -21.647887 -393.13702 0 88700 -393.13703 -393.13703 0.65565143 0.55029424 -0.13274076 1.5494008 -393.13703 0 88800 -393.13704 -393.13704 0.2202417 -0.024247147 -0.15552449 0.84049674 -393.13704 0 88900 -393.13704 -393.13704 0.051804945 -0.093401644 0.37864511 -0.12982863 -393.13704 0 89000 -393.13704 -393.13704 -0.13618151 -0.13658872 -0.19380212 -0.078153691 -393.13704 0 89100 -393.13704 -393.13704 0.0045698564 0.0033252406 0.006087282 0.0042970466 -393.13704 0 89107 -393.13704 -393.13704 -0.00036140268 3.1460173e-06 0.0010537034 -0.0021410574 -393.13704 0 Loop time of 0.301954 on 1 procs for 436 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 = -393.137024325 -393.137035292 -393.137035292 Force two-norm initial, final = 0.0704412 3.5904e-06 Force max component initial, final = 0.0531099 2.57484e-06 Final line search alpha, max atom move = 1 2.57484e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25571 | 0.25571 | 0.25571 | 0.0 | 84.69 Neigh | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 0.59 Comm | 0.010068 | 0.010068 | 0.010068 | 0.0 | 3.33 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.14 Other | | 0.03388 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89107 -393.14102 -393.14102 -1.9671236 45.53422 -31.121055 -20.314536 -393.14102 0 89200 -393.14103 -393.14103 -0.20608283 -0.25392519 0.0012930923 -0.36561639 -393.14103 0 89300 -393.14103 -393.14103 -0.061976841 -0.011153364 -0.13428942 -0.040487734 -393.14103 0 89400 -393.14103 -393.14103 -0.1860718 -0.07513463 -0.19609505 -0.2869857 -393.14103 0 89500 -393.14103 -393.14103 -0.0008294216 0.004471729 -0.013590944 0.0066309502 -393.14103 0 89600 -393.14103 -393.14103 7.3815645e-05 0.00011770265 0.00010399778 -2.534974e-07 -393.14103 0 89643 -393.14103 -393.14103 -2.7730144e-05 -2.3648129e-05 -2.3507384e-05 -3.6034918e-05 -393.14103 0 Loop time of 0.759143 on 1 procs for 536 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 = -393.141024143 -393.141034249 -393.141034249 Force two-norm initial, final = 0.071222 5.99974e-08 Force max component initial, final = 0.0547582 4.33354e-08 Final line search alpha, max atom move = 1 4.33354e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62934 | 0.62934 | 0.62934 | 0.0 | 82.90 Neigh | 0.002012 | 0.002012 | 0.002012 | 0.0 | 0.27 Comm | 0.067654 | 0.067654 | 0.067654 | 0.0 | 8.91 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.08 Other | | 0.05947 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89643 -393.14476 -393.14476 -1.3071071 46.416398 -31.400358 -18.937362 -393.14476 0 89700 -393.14477 -393.14477 0.034413021 0.30377769 -0.010062444 -0.19047618 -393.14477 0 89800 -393.14477 -393.14477 -0.076248416 -0.14705437 0.17921557 -0.26090645 -393.14477 0 89900 -393.14477 -393.14477 -0.0089688229 0.018624287 -0.0087239436 -0.036806812 -393.14477 0 90000 -393.14477 -393.14477 5.8098972e-05 -0.00071229275 -0.00063055057 0.0015171402 -393.14477 0 90100 -393.14477 -393.14477 -2.4444756e-06 -1.8588069e-06 -2.1189166e-06 -3.3557034e-06 -393.14477 0 90200 -393.14477 -393.14477 -4.414751e-08 -2.5220641e-08 -6.3745457e-08 -4.3476431e-08 -393.14477 0 90206 -393.14477 -393.14477 -7.5653318e-10 -5.6857121e-10 -5.2033264e-10 -1.1806957e-09 -393.14477 0 Loop time of 0.490576 on 1 procs for 563 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 = -393.144758729 -393.144767969 -393.144767969 Force two-norm initial, final = 0.0716 4.49374e-12 Force max component initial, final = 0.0558189 1.41989e-12 Final line search alpha, max atom move = 1 1.41989e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40963 | 0.40963 | 0.40963 | 0.0 | 83.50 Neigh | 0.018161 | 0.018161 | 0.018161 | 0.0 | 3.70 Comm | 0.012299 | 0.012299 | 0.012299 | 0.0 | 2.51 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.11 Other | | 0.04985 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90206 -393.1482 -393.1482 -0.7511734 46.749919 -31.657106 -17.346333 -393.1482 0 90300 -393.14821 -393.14821 -0.13621276 -0.16498836 -0.3467075 0.10305757 -393.14821 0 90400 -393.14821 -393.14821 -0.013913421 -0.0089734437 -0.0036743396 -0.029092479 -393.14821 0 90500 -393.14821 -393.14821 -0.041597274 -0.0025319307 -0.10426124 -0.017998649 -393.14821 0 90600 -393.14821 -393.14821 0.009854592 0.0191355 0.01400562 -0.0035773436 -393.14821 0 90700 -393.14821 -393.14821 2.299059e-05 -0.00012136258 -5.6437568e-05 0.00024677191 -393.14821 0 90743 -393.14821 -393.14821 -6.0652229e-05 -7.6551646e-05 -8.6664532e-05 -1.8740511e-05 -393.14821 0 Loop time of 0.337325 on 1 procs for 537 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.148203752 -393.148212075 -393.148212075 Force two-norm initial, final = 0.0714236 1.47807e-07 Force max component initial, final = 0.0562198 1.04225e-07 Final line search alpha, max atom move = 1 1.04225e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28846 | 0.28846 | 0.28846 | 0.0 | 85.51 Neigh | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.17 Comm | 0.011119 | 0.011119 | 0.011119 | 0.0 | 3.30 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.15 Other | | 0.03657 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90743 -393.15134 -393.15134 -0.46542355 46.348704 -31.930122 -15.814853 -393.15134 0 90800 -393.15134 -393.15134 0.083793549 0.2424 0.22843196 -0.21945131 -393.15134 0 90900 -393.15134 -393.15134 0.029378052 0.05967704 0.077344887 -0.04888777 -393.15134 0 91000 -393.15134 -393.15134 8.3507062e-05 0.00012383412 3.1080045e-05 9.5607019e-05 -393.15134 0 91100 -393.15134 -393.15134 8.0461796e-08 -1.3441618e-05 -1.8389677e-05 3.207268e-05 -393.15134 0 91102 -393.15134 -393.15134 1.7175679e-06 -4.429442e-07 3.7370465e-06 1.8586015e-06 -393.15134 0 Loop time of 0.227741 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.151337229 -393.151344658 -393.151344658 Force two-norm initial, final = 0.070638 1.19883e-08 Force max component initial, final = 0.0557372 4.49425e-09 Final line search alpha, max atom move = 1 4.49425e-09 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19453 | 0.19453 | 0.19453 | 0.0 | 85.42 Neigh | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.25 Comm | 0.007544 | 0.007544 | 0.007544 | 0.0 | 3.31 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.13 Other | | 0.02472 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91102 -393.15414 -393.15414 -0.54026906 45.119539 -32.252702 -14.487645 -393.15414 0 91200 -393.15415 -393.15415 0.43490238 0.97006039 0.27784928 0.056797488 -393.15415 0 91300 -393.15415 -393.15415 0.15842039 -0.14531111 0.1660653 0.45450699 -393.15415 0 91400 -393.15415 -393.15415 0.068778236 -0.033458602 0.013763745 0.22602957 -393.15415 0 91500 -393.15415 -393.15415 0.0099233598 0.0031970635 0.01734741 0.0092256058 -393.15415 0 91600 -393.15415 -393.15415 6.1565997e-05 -0.00022879164 -0.00042105216 0.00083454179 -393.15415 0 91612 -393.15415 -393.15415 1.7946469e-06 2.6941577e-08 7.9973654e-07 4.5572626e-06 -393.15415 0 Loop time of 0.326203 on 1 procs for 510 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.154140967 -393.154147568 -393.154147568 Force two-norm initial, final = 0.0692158 6.00344e-08 Force max component initial, final = 0.054259 1.39794e-08 Final line search alpha, max atom move = 1 1.39794e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2792 | 0.2792 | 0.2792 | 0.0 | 85.59 Neigh | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.18 Comm | 0.010731 | 0.010731 | 0.010731 | 0.0 | 3.29 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.13 Other | | 0.03519 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91612 -393.1566 -393.1566 -0.97028449 42.969225 -32.634872 -13.245207 -393.1566 0 91700 -393.15661 -393.15661 -0.065083902 -0.47664131 0.022233036 0.25915657 -393.15661 0 91800 -393.15661 -393.15661 0.012991736 -0.071058401 0.088823139 0.021210468 -393.15661 0 91900 -393.15661 -393.15661 -0.0031443416 0.0012868109 0.01931195 -0.030031785 -393.15661 0 92000 -393.15661 -393.15661 2.4147505e-06 -9.9765042e-05 0.00012295767 -1.5948381e-05 -393.15661 0 92100 -393.15661 -393.15661 -8.5490914e-09 -1.6120715e-08 -4.1556458e-08 3.2029898e-08 -393.15661 0 92113 -393.15661 -393.15661 1.0676154e-08 1.4634789e-08 1.0290377e-08 7.1032958e-09 -393.15661 0 Loop time of 0.46173 on 1 procs for 501 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.156600834 -393.156606637 -393.156606637 Force two-norm initial, final = 0.067052 7.14047e-11 Force max component initial, final = 0.0516731 1.75981e-11 Final line search alpha, max atom move = 1 1.75981e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39537 | 0.39537 | 0.39537 | 0.0 | 85.63 Neigh | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.12 Comm | 0.011309 | 0.011309 | 0.011309 | 0.0 | 2.45 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.11 Other | | 0.05389 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92113 -393.15871 -393.15871 -1.5794798 40.26766 -33.011639 -11.99446 -393.15871 0 92200 -393.15871 -393.15871 0.015610612 0.038722814 0.11497453 -0.1068655 -393.15871 0 92300 -393.15871 -393.15871 0.0041742936 0.0014427205 0.0057133924 0.0053667678 -393.15871 0 92400 -393.15871 -393.15871 0.00013886177 5.1507158e-05 0.00024094675 0.00012413139 -393.15871 0 92500 -393.15871 -393.15871 -7.5094555e-05 -3.3880554e-05 -9.6159912e-05 -9.52432e-05 -393.15871 0 92507 -393.15871 -393.15871 6.1395055e-08 4.6896603e-06 -1.0533047e-06 -3.4521705e-06 -393.15871 0 Loop time of 0.245944 on 1 procs for 394 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 = -393.158706797 -393.158711827 -393.158711827 Force two-norm initial, final = 0.0644563 1.16916e-08 Force max component initial, final = 0.0484242 5.63923e-09 Final line search alpha, max atom move = 1 5.63923e-09 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21145 | 0.21145 | 0.21145 | 0.0 | 85.97 Neigh | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.24 Comm | 0.0079222 | 0.0079222 | 0.0079222 | 0.0 | 3.22 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.15 Other | | 0.02555 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92507 -393.16045 -393.16045 -1.4910175 38.867913 -33.186435 -10.154531 -393.16045 0 92571 -393.16045 -393.16045 -0.044885216 -0.046186725 -0.013187396 -0.075281528 -393.16045 0 Loop time of 0.0387089 on 1 procs for 64 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.160446342 -393.160450602 -393.160450602 Force two-norm initial, final = 0.0628116 0.000139996 Force max component initial, final = 0.0467408 9.05309e-05 Final line search alpha, max atom move = 1 9.05309e-05 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032766 | 0.032766 | 0.032766 | 0.0 | 84.65 Neigh | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 1.55 Comm | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.13 Other | | 0.004003 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13251 ave 13251 max 13251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13251 Ave neighs/atom = 114.233 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92571 -393.1618 -393.1618 -1.5211365 37.084711 -33.353553 -8.2945676 -393.1618 0 92600 -393.16181 -393.16181 -0.064916143 -0.045816927 -0.49333263 0.34440113 -393.16181 0 92700 -393.16181 -393.16181 -0.0044119782 0.025157168 -0.064071717 0.025678614 -393.16181 0 92800 -393.16181 -393.16181 -0.00089858027 -0.0011637525 0.0012237521 -0.0027557403 -393.16181 0 92900 -393.16181 -393.16181 -1.4862235e-05 -1.2004583e-05 -4.8714676e-05 1.6132552e-05 -393.16181 0 92958 -393.16181 -393.16181 1.1941643e-06 1.7322704e-06 2.1660123e-06 -3.157898e-07 -393.16181 0 Loop time of 0.237316 on 1 procs for 387 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 = -393.161804203 -393.16180786 -393.16180786 Force two-norm initial, final = 0.0609136 3.6346e-09 Force max component initial, final = 0.0445963 2.60487e-09 Final line search alpha, max atom move = 1 2.60487e-09 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20326 | 0.20326 | 0.20326 | 0.0 | 85.65 Neigh | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.25 Comm | 0.0077734 | 0.0077734 | 0.0077734 | 0.0 | 3.28 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.14 Other | | 0.02528 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13243 Ave neighs/atom = 114.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92958 -393.16277 -393.16277 -1.6723079 34.780909 -33.502399 -6.2954337 -393.16277 0 93000 -393.16277 -393.16277 0.14143982 0.62050068 -0.43449907 0.23831785 -393.16277 0 93100 -393.16277 -393.16277 -0.0056076882 -0.025252451 0.010691683 -0.0022622969 -393.16277 0 93200 -393.16277 -393.16277 -0.0024309387 -0.0031816665 -0.0030068816 -0.0011042681 -393.16277 0 93250 -393.16277 -393.16277 0.00068697834 0.00034075036 0.0010576686 0.00066251603 -393.16277 0 Loop time of 0.196986 on 1 procs for 292 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 = -393.162768355 -393.162771429 -393.162771429 Force two-norm initial, final = 0.0586453 1.55804e-06 Force max component initial, final = 0.0418257 1.27196e-06 Final line search alpha, max atom move = 1 1.27196e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16745 | 0.16745 | 0.16745 | 0.0 | 85.01 Neigh | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.30 Comm | 0.0066867 | 0.0066867 | 0.0066867 | 0.0 | 3.39 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.03 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.14 Other | | 0.02192 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13251 ave 13251 max 13251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13251 Ave neighs/atom = 114.233 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93250 -393.16333 -393.16333 -1.2592994 33.543526 -33.477779 -3.843645 -393.16333 0 93300 -393.16333 -393.16333 0.049333625 -0.29492304 0.078822471 0.36410144 -393.16333 0 93400 -393.16333 -393.16333 0.1173136 -0.020985377 0.28700621 0.085919964 -393.16333 0 93500 -393.16333 -393.16333 0.024607822 0.11834847 -0.045131587 0.0006065815 -393.16333 0 93600 -393.16333 -393.16333 0.0065055408 -0.044220032 0.043696537 0.020040118 -393.16333 0 93700 -393.16333 -393.16333 -0.0012128298 -0.0017466026 -0.00018881903 -0.0017030679 -393.16333 0 93800 -393.16333 -393.16333 -1.6416712e-06 -8.2556869e-06 -6.4416176e-06 9.7722908e-06 -393.16333 0 93900 -393.16333 -393.16333 6.7356967e-07 3.2394069e-07 3.661801e-07 1.3305882e-06 -393.16333 0 93979 -393.16333 -393.16333 -1.2930807e-08 -1.8349444e-08 -4.8741996e-09 -1.5568777e-08 -393.16333 0 Loop time of 0.463692 on 1 procs for 729 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.163326902 -393.163329552 -393.163329552 Force two-norm initial, final = 0.0572305 3.11021e-11 Force max component initial, final = 0.0403376 2.20649e-11 Final line search alpha, max atom move = 1 2.20649e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39732 | 0.39732 | 0.39732 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015102 | 0.015102 | 0.015102 | 0.0 | 3.26 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.14 Other | | 0.05049 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13235 ave 13235 max 13235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13235 Ave neighs/atom = 114.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93979 -393.16346 -393.16346 -0.30285831 33.278028 -33.278525 -0.90807761 -393.16346 0 94000 -393.16346 -393.16346 0.98698636 1.3333828 1.1214397 0.50613658 -393.16346 0 94100 -393.16346 -393.16346 0.074388286 0.035697595 0.098695291 0.088771972 -393.16346 0 94200 -393.16346 -393.16346 0.0023083956 0.0032220575 0.011767284 -0.0080641546 -393.16346 0 94300 -393.16346 -393.16346 -0.00047903241 -0.0002333089 -0.00085228292 -0.00035150541 -393.16346 0 94400 -393.16346 -393.16346 -1.1603445e-07 2.0921564e-06 -3.5406498e-06 1.10039e-06 -393.16346 0 94462 -393.16346 -393.16346 1.8797714e-09 -5.1844691e-08 -3.3664856e-08 9.1148862e-08 -393.16346 0 Loop time of 0.292609 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.163461453 -393.16346388 -393.16346388 Force two-norm initial, final = 0.0566424 1.47899e-10 Force max component initial, final = 0.0400189 1.09611e-10 Final line search alpha, max atom move = 1 1.09611e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25101 | 0.25101 | 0.25101 | 0.0 | 85.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095937 | 0.0095937 | 0.0095937 | 0.0 | 3.28 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.15 Other | | 0.03149 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13235 ave 13235 max 13235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13235 Ave neighs/atom = 114.095 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:26 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 Created orthogonal box = (0 0 0) to (4.96023 2.86379 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61364 5.72758 7.01482 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 2 1 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -392.29058 -392.29058 2302.5109 -388.34891 -388.34891 7684.2306 -392.29058 0 100 -392.81606 -392.81606 -30.265948 -83.081062 -2.2374722 -5.4793113 -392.81606 0 200 -392.82343 -392.82343 2.3615548 -13.222999 29.829971 -9.5223074 -392.82343 0 300 -392.82431 -392.82431 51.465568 81.395869 -27.565592 100.56643 -392.82431 0 400 -392.82454 -392.82454 0.37490858 3.5349333 2.836936 -5.2471436 -392.82454 0 500 -393.06051 -393.06051 560.70414 1974.9809 -769.27762 476.40913 -393.06051 0 600 -393.14511 -393.14511 -206.77377 -148.80335 -41.718286 -429.79968 -393.14511 0 700 -393.18194 -393.18194 -4.3339306 -11.185963 -7.366424 5.5505957 -393.18194 0 800 -393.19084 -393.19084 71.608833 221.7017 36.701734 -43.576939 -393.19084 0 900 -393.19898 -393.19898 -7.9891406 44.131309 -56.116163 -11.982568 -393.19898 0 1000 -393.20351 -393.20351 -28.151008 -46.775047 -16.331145 -21.346832 -393.20351 0 1100 -393.20496 -393.20496 -41.495617 -79.877843 -7.358644 -37.250365 -393.20496 0 1200 -393.20557 -393.20557 5.7380876 6.1773104 1.652074 9.3848784 -393.20557 0 1300 -393.2058 -393.2058 4.831856 1.6598918 9.170243 3.6654333 -393.2058 0 1400 -393.20614 -393.20614 3.9456752 -3.092865 1.0816556 13.848235 -393.20614 0 1500 -393.20622 -393.20622 -3.5940256 -4.4125472 -6.0905937 -0.27893586 -393.20622 0 1600 -393.20629 -393.20629 -2.5568229 -0.83976065 -7.4082414 0.57753332 -393.20629 0 1700 -393.20631 -393.20631 -1.7388323 -2.2315882 -3.0018124 0.016903832 -393.20631 0 1800 -393.20632 -393.20632 2.7912773 0.017381111 4.708027 3.6484239 -393.20632 0 1900 -393.20636 -393.20636 8.7620506 11.154718 6.9442879 8.1871456 -393.20636 0 2000 -393.20642 -393.20642 -0.086012803 0.043450279 -0.1589779 -0.14251079 -393.20642 0 2100 -393.20642 -393.20642 -0.40246373 -0.62364524 -0.57016392 -0.013582021 -393.20642 0 2200 -393.20642 -393.20642 -0.12751925 -0.055879936 -0.10542064 -0.22125717 -393.20642 0 2300 -393.20642 -393.20642 -0.037764235 0.37028067 0.081432732 -0.5650061 -393.20642 0 2400 -393.20642 -393.20642 -0.02499617 0.32905745 -0.28114898 -0.12289698 -393.20642 0 2500 -393.20642 -393.20642 0.024213674 -0.075440857 0.13739113 0.010690749 -393.20642 0 2600 -393.20642 -393.20642 0.00032942623 -0.0013029795 0.00023225578 0.0020590024 -393.20642 0 2700 -393.20642 -393.20642 0.00033771139 0.0027672362 -0.0013941311 -0.000359971 -393.20642 0 2800 -393.20642 -393.20642 -0.00012324902 -0.00029183688 0.00022916356 -0.00030707375 -393.20642 0 2821 -393.20642 -393.20642 -0.00055904364 -0.00061627571 -0.00062830208 -0.00043255312 -393.20642 0 Loop time of 2.9909 on 1 procs for 2821 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 = -392.290576691 -393.20642345 -393.20642345 Force two-norm initial, final = 10.0287 1.20387e-06 Force max component initial, final = 9.23967 7.53616e-07 Final line search alpha, max atom move = 1 7.53616e-07 Iterations, force evaluations = 2821 5638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.103 | 2.103 | 2.103 | 0.0 | 70.31 Neigh | 0.45331 | 0.45331 | 0.45331 | 0.0 | 15.16 Comm | 0.14175 | 0.14175 | 0.14175 | 0.0 | 4.74 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2923 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12549 ave 12549 max 12549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12549 Ave neighs/atom = 108.181 Neighbor list builds = 1021 Dangerous builds = 629 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2821 -392.27098 -392.27098 2296.5294 1414.3985 -2161.68 7636.8697 -392.27098 0 2900 -392.81021 -392.81021 -603.72718 -476.44691 -1148.022 -186.7126 -392.81021 0 3000 -393.14292 -393.14292 231.83913 271.24196 192.99546 231.27996 -393.14292 0 3100 -393.19391 -393.19391 -52.51545 719.527 -421.21734 -455.856 -393.19391 0 3200 -393.19828 -393.19828 11.925625 21.060087 1.816762 12.900026 -393.19828 0 3300 -393.19981 -393.19981 -25.003783 -33.03721 -29.443197 -12.530943 -393.19981 0 3400 -393.20009 -393.20009 -2.6809852 -3.9812207 -4.424183 0.36244798 -393.20009 0 3500 -393.20062 -393.20062 23.349153 37.326685 31.385028 1.3357466 -393.20062 0 3600 -393.20084 -393.20084 33.756803 8.95901 33.963068 58.348332 -393.20084 0 3700 -393.20093 -393.20093 -6.3123139 -5.2011289 -6.6516505 -7.0841623 -393.20093 0 3800 -393.20098 -393.20098 2.6983048 0.64914846 1.3975674 6.0481986 -393.20098 0 3900 -393.20099 -393.20099 2.1160615 1.6935817 2.2474878 2.407115 -393.20099 0 4000 -393.20101 -393.20101 0.29817744 -0.16226673 0.032675561 1.0241235 -393.20101 0 4100 -393.20102 -393.20102 -5.5804074 -7.543279 -0.43769647 -8.7602467 -393.20102 0 4200 -393.20102 -393.20102 -0.20706742 -0.34774433 -0.22415282 -0.049305127 -393.20102 0 4300 -393.20102 -393.20102 0.18950828 -0.24827389 1.1789986 -0.36219991 -393.20102 0 4400 -393.20102 -393.20102 -0.42128296 0.53583344 0.60910408 -2.4087864 -393.20102 0 4500 -393.20102 -393.20102 0.38068472 -0.094390431 1.1673726 0.069072016 -393.20102 0 4600 -393.20102 -393.20102 0.10862068 0.17733577 0.2184735 -0.06994723 -393.20102 0 4700 -393.20102 -393.20102 -0.27856748 0.24233606 0.28683195 -1.3648705 -393.20102 0 4800 -393.20102 -393.20102 -0.23817265 -0.31338176 -0.10874796 -0.29238823 -393.20102 0 4900 -393.20102 -393.20102 0.064757632 0.12859103 -0.020633723 0.086315589 -393.20102 0 5000 -393.20102 -393.20102 -0.0025896849 0.029921584 -0.0057956837 -0.031894955 -393.20102 0 5045 -393.20102 -393.20102 0.0035100663 -0.014788956 -0.018044552 0.043363707 -393.20102 0 Loop time of 2.29294 on 1 procs for 2224 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 = -392.270983336 -393.201024671 -393.201024671 Force two-norm initial, final = 10.3991 7.75565e-05 Force max component initial, final = 9.18325 5.21414e-05 Final line search alpha, max atom move = 1 5.21414e-05 Iterations, force evaluations = 2224 4443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6819 | 1.6819 | 1.6819 | 0.0 | 73.35 Neigh | 0.29157 | 0.29157 | 0.29157 | 0.0 | 12.72 Comm | 0.08323 | 0.08323 | 0.08323 | 0.0 | 3.63 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2358 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13229 ave 13229 max 13229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13229 Ave neighs/atom = 114.043 Neighbor list builds = 514 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5045 -393.00891 -393.00891 393.42868 -1106.4343 1181.9059 1104.8144 -393.00891 0 5100 -393.0272 -393.0272 -11.083595 9.6896869 -26.603043 -16.337428 -393.0272 0 5200 -393.0275 -393.0275 -0.78253979 -0.9790574 -1.8303644 0.4618024 -393.0275 0 5300 -393.0275 -393.0275 1.9520231 3.2985875 1.3438991 1.2135829 -393.0275 0 5400 -393.0275 -393.0275 -0.20707245 -0.19305626 -0.21479336 -0.21336771 -393.0275 0 5500 -393.0275 -393.0275 -0.045572463 -0.048038608 -0.046395954 -0.042282827 -393.0275 0 5600 -393.0275 -393.0275 0.020410424 0.026629713 0.036639708 -0.0020381501 -393.0275 0 5700 -393.0275 -393.0275 -0.01036042 -0.010365483 -0.015982035 -0.004733741 -393.0275 0 5727 -393.0275 -393.0275 0.022283913 0.0210442 0.02664094 0.019166598 -393.0275 0 Loop time of 0.515522 on 1 procs for 682 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 = -393.008906164 -393.027504637 -393.027504637 Force two-norm initial, final = 2.40042 4.71954e-05 Force max component initial, final = 1.42126 3.20122e-05 Final line search alpha, max atom move = 1 3.20122e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39726 | 0.39726 | 0.39726 | 0.0 | 77.06 Neigh | 0.048357 | 0.048357 | 0.048357 | 0.0 | 9.38 Comm | 0.018229 | 0.018229 | 0.018229 | 0.0 | 3.54 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.12 Other | | 0.05092 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5727 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5727 -393.02743 -393.02743 -0.49038269 0.89380311 -1.0395872 -1.3253639 -393.02743 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5727 -393.02743 -393.02743 -0.49038269 0.89380311 -1.0395872 -1.3253639 -393.02743 0 5800 -393.02743 -393.02743 -0.027239787 -0.012084816 -0.050896385 -0.01873816 -393.02743 0 5900 -393.02743 -393.02743 -1.383445e-05 6.6902509e-05 -0.00025136076 0.00014295491 -393.02743 0 6000 -393.02743 -393.02743 -6.4178266e-07 1.0982224e-06 -3.17341e-06 1.4983962e-07 -393.02743 0 6067 -393.02743 -393.02743 3.3866709e-09 2.763722e-08 -8.7084718e-09 -8.7687358e-09 -393.02743 0 Loop time of 0.233363 on 1 procs for 340 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027431589 -393.027431644 -393.027431644 Force two-norm initial, final = 0.00243093 1.75312e-10 Force max component initial, final = 0.00159451 4.12768e-11 Final line search alpha, max atom move = 1 4.12768e-11 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19826 | 0.19826 | 0.19826 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078039 | 0.0078039 | 0.0078039 | 0.0 | 3.34 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.13 Other | | 0.02693 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6067 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6067 -393.02741 -393.02741 -0.61617008 1.1506448 -1.3232619 -1.6758931 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6067 -393.02741 -393.02741 -0.61617008 1.1506448 -1.3232619 -1.6758931 -393.02741 0 6100 -393.02741 -393.02741 -0.012464935 -0.024228563 -0.00088427049 -0.01228197 -393.02741 0 6200 -393.02741 -393.02741 -0.001644613 -0.0045827596 0.00071244918 -0.0010635286 -393.02741 0 6300 -393.02741 -393.02741 -0.00072539159 -0.0003967075 -0.0011326021 -0.00064686514 -393.02741 0 6344 -393.02741 -393.02741 -0.0003391004 -3.04441e-05 -0.00042698626 -0.00055987084 -393.02741 0 Loop time of 0.169272 on 1 procs for 277 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027410785 -393.027410859 -393.027410859 Force two-norm initial, final = 0.00306252 8.56793e-07 Force max component initial, final = 0.00201622 6.73565e-07 Final line search alpha, max atom move = 1 6.73565e-07 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14488 | 0.14488 | 0.14488 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057082 | 0.0057082 | 0.0057082 | 0.0 | 3.37 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.12 Other | | 0.01843 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6344 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6344 -393.02744 -393.02744 -0.70222217 1.4377678 -1.5687603 -1.975674 -393.02744 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6344 -393.02744 -393.02744 -0.70222217 1.4377678 -1.5687603 -1.975674 -393.02744 0 6400 -393.02744 -393.02744 -0.015157921 -0.0066819109 -0.012259621 -0.026532231 -393.02744 0 6500 -393.02744 -393.02744 -5.4648661e-05 2.2634403e-05 -5.3748274e-05 -0.00013283211 -393.02744 0 6600 -393.02744 -393.02744 -1.5013468e-06 1.5567273e-05 -2.4190631e-05 4.1193177e-06 -393.02744 0 6700 -393.02744 -393.02744 -2.0940961e-08 -2.4257181e-07 -1.8659074e-07 3.6633966e-07 -393.02744 0 6781 -393.02744 -393.02744 1.2055831e-09 3.3577553e-09 -1.6852138e-09 1.9442077e-09 -393.02744 0 Loop time of 0.288021 on 1 procs for 437 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 = -393.027442128 -393.027442226 -393.027442226 Force two-norm initial, final = 0.00364964 1.24322e-11 Force max component initial, final = 0.00237687 4.0396e-12 Final line search alpha, max atom move = 1 4.0396e-12 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24878 | 0.24878 | 0.24878 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090196 | 0.0090196 | 0.0090196 | 0.0 | 3.13 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.12 Other | | 0.02979 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6781 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6781 -393.02742 -393.02742 0.37145894 -0.75214808 0.81893126 1.0475936 -393.02742 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6781 -393.02742 -393.02742 0.37145894 -0.75214808 0.81893126 1.0475936 -393.02742 0 6800 -393.02742 -393.02742 7.2200814e-05 0.0015353621 -0.0024463869 0.0011276272 -393.02742 0 6900 -393.02742 -393.02742 -3.9741755e-05 -3.2935561e-05 -2.4133314e-05 -6.2156391e-05 -393.02742 0 7000 -393.02742 -393.02742 -1.138424e-07 -7.0254283e-07 8.8542821e-07 -5.2441259e-07 -393.02742 0 7006 -393.02742 -393.02742 -8.1536432e-07 -6.239946e-07 2.5591285e-07 -2.0780112e-06 -393.02742 0 Loop time of 0.201969 on 1 procs for 225 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027420004 -393.02742003 -393.02742003 Force two-norm initial, final = 0.00191775 2.7253e-09 Force max component initial, final = 0.00126033 2.49999e-09 Final line search alpha, max atom move = 1 2.49999e-09 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17548 | 0.17548 | 0.17548 | 0.0 | 86.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046208 | 0.0046208 | 0.0046208 | 0.0 | 2.29 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.09 Other | | 0.02164 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7006 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7006 -393.02741 -393.02741 0.33538558 -0.68593274 0.75156479 0.94052471 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7006 -393.02741 -393.02741 0.33538558 -0.68593274 0.75156479 0.94052471 -393.02741 0 7100 -393.02741 -393.02741 -0.00022442975 -0.003702176 -0.0085068987 0.011535785 -393.02741 0 7200 -393.02741 -393.02741 -0.00014186594 -0.00012617462 -0.0001241958 -0.0001752274 -393.02741 0 7300 -393.02741 -393.02741 4.5650199e-08 -9.0440358e-09 -9.5266023e-07 1.0986549e-06 -393.02741 0 7363 -393.02741 -393.02741 -3.7273405e-08 -5.8990941e-08 -1.6751285e-08 -3.6077989e-08 -393.02741 0 Loop time of 0.209098 on 1 procs for 357 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027410837 -393.027410859 -393.027410859 Force two-norm initial, final = 0.00174349 8.66983e-11 Force max component initial, final = 0.00113152 7.09703e-11 Final line search alpha, max atom move = 1 7.09703e-11 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17996 | 0.17996 | 0.17996 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067897 | 0.0067897 | 0.0067897 | 0.0 | 3.25 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.13 Other | | 0.02203 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7363 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7363 -393.02741 -393.02741 0.3258706 -0.60935638 0.69538108 0.8915871 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7363 -393.02741 -393.02741 0.3258706 -0.60935638 0.69538108 0.8915871 -393.02741 0 7400 -393.02741 -393.02741 -0.0084277064 0.011169475 -0.079409876 0.042957281 -393.02741 0 7500 -393.02741 -393.02741 -3.4839024e-06 2.9113053e-05 -1.8880071e-05 -2.068469e-05 -393.02741 0 7600 -393.02741 -393.02741 -1.2683447e-07 -9.407556e-07 -6.1319693e-07 1.1734491e-06 -393.02741 0 7688 -393.02741 -393.02741 1.1945897e-07 1.2154639e-07 1.5269294e-07 8.4137569e-08 -393.02741 0 Loop time of 0.213959 on 1 procs for 325 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027414709 -393.02741473 -393.02741473 Force two-norm initial, final = 0.00161867 2.5666e-10 Force max component initial, final = 0.00107264 1.837e-10 Final line search alpha, max atom move = 1 1.837e-10 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18287 | 0.18287 | 0.18287 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069497 | 0.0069497 | 0.0069497 | 0.0 | 3.25 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.14 Other | | 0.0238 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7688 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7688 -393.02741 -393.02741 -0.16368077 0.29402431 -0.34022978 -0.44483684 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7688 -393.02741 -393.02741 -0.16368077 0.29402431 -0.34022978 -0.44483684 -393.02741 0 7700 -393.02741 -393.02741 -0.0023023397 -0.00069695446 -0.004291494 -0.0019185706 -393.02741 0 7800 -393.02741 -393.02741 -0.0020822312 -0.0088706398 0.0041406712 -0.0015167251 -393.02741 0 7892 -393.02741 -393.02741 -2.5716672e-05 -5.4618241e-05 -6.5156006e-05 4.2624232e-05 -393.02741 0 Loop time of 0.11608 on 1 procs for 204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027411159 -393.027411164 -393.027411164 Force two-norm initial, final = 0.000797138 1.14885e-07 Force max component initial, final = 0.00053517 7.83873e-08 Final line search alpha, max atom move = 1 7.83873e-08 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10009 | 0.10009 | 0.10009 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037487 | 0.0037487 | 0.0037487 | 0.0 | 3.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.14 Other | | 0.01205 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7892 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7892 -393.02741 -393.02741 -0.16123663 0.31519437 -0.35460798 -0.44429628 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7892 -393.02741 -393.02741 -0.16123663 0.31519437 -0.35460798 -0.44429628 -393.02741 0 7900 -393.02741 -393.02741 -0.029406855 0.075270776 -0.10881146 -0.054679877 -393.02741 0 7916 -393.02741 -393.02741 -0.0008881041 -0.0038675358 -0.0028250946 0.0040283181 -393.02741 0 Loop time of 0.0133281 on 1 procs for 24 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 = -393.027410854 -393.027410859 -393.027410859 Force two-norm initial, final = 0.000819251 1.50031e-05 Force max component initial, final = 0.00053452 4.84635e-06 Final line search alpha, max atom move = 1 4.84635e-06 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011546 | 0.011546 | 0.011546 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 3.18 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.11 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.17 Other | | 0.001323 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7916 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7916 -393.02741 -393.02741 -0.16824161 0.33000574 -0.3711201 -0.46361047 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7916 -393.02741 -393.02741 -0.16824161 0.33000574 -0.3711201 -0.46361047 -393.02741 0 7978 -393.02741 -393.02741 -0.0005495347 0.0014005874 0.00053263484 -0.0035818264 -393.02741 0 Loop time of 0.0376439 on 1 procs for 62 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.02741381 -393.027413815 -393.027413815 Force two-norm initial, final = 0.000854601 5.74023e-06 Force max component initial, final = 0.000557756 4.30919e-06 Final line search alpha, max atom move = 1 4.30919e-06 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032277 | 0.032277 | 0.032277 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.14 Other | | 0.004058 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7978 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7978 -393.02741 -393.02741 0.084410035 -0.16723071 0.18755618 0.23290464 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7978 -393.02741 -393.02741 0.084410035 -0.16723071 0.18755618 0.23290464 -393.02741 0 8000 -393.02741 -393.02741 0.0075213204 0.013140576 0.012188288 -0.0027649032 -393.02741 0 8100 -393.02741 -393.02741 -2.2277829e-05 -2.4249299e-05 -2.1067195e-05 -2.1516994e-05 -393.02741 0 8200 -393.02741 -393.02741 5.5193024e-08 5.3872978e-08 5.2077167e-08 5.9628926e-08 -393.02741 0 8274 -393.02741 -393.02741 -4.1108498e-09 -5.4215007e-08 3.2745983e-08 9.1364744e-09 -393.02741 0 Loop time of 0.185707 on 1 procs for 296 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027411929 -393.02741193 -393.02741193 Force two-norm initial, final = 0.000431392 7.72525e-11 Force max component initial, final = 0.000280201 6.52245e-11 Final line search alpha, max atom move = 1 6.52245e-11 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15918 | 0.15918 | 0.15918 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059912 | 0.0059912 | 0.0059912 | 0.0 | 3.23 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.14 Other | | 0.02022 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8274 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8274 -393.02741 -393.02741 0.08236516 -0.1651659 0.18124754 0.23101385 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8274 -393.02741 -393.02741 0.08236516 -0.1651659 0.18124754 0.23101385 -393.02741 0 8300 -393.02741 -393.02741 0.00070054239 0.0021861928 -0.0011480231 0.0010634575 -393.02741 0 8400 -393.02741 -393.02741 -1.3000708e-06 -2.3215112e-07 -8.476662e-07 -2.820395e-06 -393.02741 0 8484 -393.02741 -393.02741 -3.4651442e-08 -4.4709812e-08 -1.9785368e-08 -3.9459144e-08 -393.02741 0 Loop time of 0.163633 on 1 procs for 210 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027410858 -393.027410859 -393.027410859 Force two-norm initial, final = 0.00042428 7.61054e-11 Force max component initial, final = 0.000277926 5.37891e-11 Final line search alpha, max atom move = 1 5.37891e-11 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13547 | 0.13547 | 0.13547 | 0.0 | 82.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003792 | 0.003792 | 0.003792 | 0.0 | 2.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.09 Other | | 0.02419 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8484 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8484 -393.02741 -393.02741 0.082170716 -0.15896643 0.18013276 0.22534582 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8484 -393.02741 -393.02741 0.082170716 -0.15896643 0.18013276 0.22534582 -393.02741 0 8500 -393.02741 -393.02741 -0.0037622514 0.0075998017 0.011520665 -0.030407221 -393.02741 0 8600 -393.02741 -393.02741 1.6074961e-07 -1.4230023e-05 1.9969159e-05 -5.2568868e-06 -393.02741 0 8601 -393.02741 -393.02741 -1.7106546e-06 4.6446395e-06 -1.2840411e-05 3.0638077e-06 -393.02741 0 Loop time of 0.0984712 on 1 procs for 117 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 = -393.027410603 -393.027410604 -393.027410604 Force two-norm initial, final = 0.000414926 2.78011e-08 Force max component initial, final = 0.000271107 1.54479e-08 Final line search alpha, max atom move = 1 1.54479e-08 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087072 | 0.087072 | 0.087072 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025771 | 0.0025771 | 0.0025771 | 0.0 | 2.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Modify | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.09 Other | | 0.008698 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8601 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8601 -393.02741 -393.02741 0.079458042 -0.15622209 0.17459144 0.22000478 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8601 -393.02741 -393.02741 0.079458042 -0.15622209 0.17459144 0.22000478 -393.02741 0 8662 -393.02741 -393.02741 0.0073982316 0.0083975246 0.0086297413 0.0051674288 -393.02741 0 Loop time of 0.0346029 on 1 procs for 61 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027411163 -393.027411164 -393.027411164 Force two-norm initial, final = 0.000405277 1.57776e-05 Force max component initial, final = 0.000264681 1.03822e-05 Final line search alpha, max atom move = 1 1.03822e-05 Iterations, force evaluations = 61 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029874 | 0.029874 | 0.029874 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.18 Other | | 0.003563 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8662 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8662 -393.02741 -393.02741 -0.032184007 0.085963057 -0.078223491 -0.10429159 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8662 -393.02741 -393.02741 -0.032184007 0.085963057 -0.078223491 -0.10429159 -393.02741 0 8700 -393.02741 -393.02741 -0.00026326776 -0.00061632061 -0.00048506769 0.00031158503 -393.02741 0 8800 -393.02741 -393.02741 -6.8984604e-06 -8.672698e-06 -1.431829e-05 2.2956067e-06 -393.02741 0 8864 -393.02741 -393.02741 -7.5853798e-09 -5.5733011e-09 -9.7227804e-09 -7.4600578e-09 -393.02741 0 Loop time of 0.118296 on 1 procs for 202 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027410782 -393.027410782 -393.027410782 Force two-norm initial, final = 0.000197306 2.47338e-11 Force max component initial, final = 0.00012547 1.16972e-11 Final line search alpha, max atom move = 1 1.16972e-11 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10188 | 0.10188 | 0.10188 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038354 | 0.0038354 | 0.0038354 | 0.0 | 3.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.15 Other | | 0.01236 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8864 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8864 -393.02741 -393.02741 -0.039740672 0.078656368 -0.087660919 -0.11021746 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8864 -393.02741 -393.02741 -0.039740672 0.078656368 -0.087660919 -0.11021746 -393.02741 0 8900 -393.02741 -393.02741 -0.00088405627 -0.00069801784 0.0022807219 -0.0042348729 -393.02741 0 9000 -393.02741 -393.02741 -1.1158836e-07 3.5093128e-07 6.0196952e-07 -1.2876659e-06 -393.02741 0 9100 -393.02741 -393.02741 -2.85005e-09 1.5727266e-08 -1.3140014e-08 -1.1137403e-08 -393.02741 0 9123 -393.02741 -393.02741 1.9064482e-08 4.354007e-08 -2.9855645e-08 4.3509023e-08 -393.02741 0 Loop time of 0.157202 on 1 procs for 259 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027410604 -393.027410604 -393.027410604 Force two-norm initial, final = 0.000203425 8.25448e-11 Force max component initial, final = 0.000132599 5.23818e-11 Final line search alpha, max atom move = 1 5.23818e-11 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13506 | 0.13506 | 0.13506 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051596 | 0.0051596 | 0.0051596 | 0.0 | 3.28 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.04 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.14 Other | | 0.01671 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9123 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9123 -393.02741 -393.02741 -0.04082822 0.07887804 -0.08965448 -0.11170822 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9123 -393.02741 -393.02741 -0.04082822 0.07887804 -0.08965448 -0.11170822 -393.02741 0 9200 -393.02741 -393.02741 1.155412e-05 -2.8906797e-05 5.4810159e-05 8.7589988e-06 -393.02741 0 9247 -393.02741 -393.02741 -7.8812248e-06 -6.8323622e-06 -8.3884321e-06 -8.4228801e-06 -393.02741 0 Loop time of 0.070498 on 1 procs for 124 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027410629 -393.02741063 -393.02741063 Force two-norm initial, final = 0.000206074 1.77189e-08 Force max component initial, final = 0.000134393 1.01333e-08 Final line search alpha, max atom move = 1 1.01333e-08 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060759 | 0.060759 | 0.060759 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022705 | 0.0022705 | 0.0022705 | 0.0 | 3.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.15 Other | | 0.007349 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9247 -393.02741 -393.02741 0.020535278 -0.039492367 0.045041081 0.05605712 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9247 -393.02741 -393.02741 0.020535278 -0.039492367 0.045041081 0.05605712 -393.02741 0 9300 -393.02741 -393.02741 -0.00035244366 -0.00053719339 -0.00022815592 -0.00029198168 -393.02741 0 9400 -393.02741 -393.02741 7.9814662e-08 3.0058756e-07 -1.2610798e-07 6.4964401e-08 -393.02741 0 9466 -393.02741 -393.02741 -2.9803776e-10 -1.4473914e-09 8.3469492e-11 4.698086e-10 -393.02741 0 Loop time of 0.143751 on 1 procs for 219 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027410591 -393.027410591 -393.027410591 Force two-norm initial, final = 0.00010337 4.00971e-12 Force max component initial, final = 6.74407e-05 1.74131e-12 Final line search alpha, max atom move = 1 1.74131e-12 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12245 | 0.12245 | 0.12245 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047929 | 0.0047929 | 0.0047929 | 0.0 | 3.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.16 Other | | 0.01624 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9466 -393.02741 -393.02741 0.020336625 -0.03936356 0.044621571 0.055751865 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9466 -393.02741 -393.02741 0.020336625 -0.03936356 0.044621571 0.055751865 -393.02741 0 9500 -393.02741 -393.02741 0.00059223578 0.00071677706 0.00033910986 0.00072082042 -393.02741 0 9600 -393.02741 -393.02741 -1.6655287e-06 -1.6057165e-06 -1.6454902e-06 -1.7453792e-06 -393.02741 0 9678 -393.02741 -393.02741 -8.0265156e-09 -9.6038858e-09 -9.8435282e-09 -4.6321327e-09 -393.02741 0 Loop time of 0.201221 on 1 procs for 212 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027410604 -393.027410604 -393.027410604 Force two-norm initial, final = 0.000102782 1.84418e-11 Force max component initial, final = 6.70734e-05 1.18425e-11 Final line search alpha, max atom move = 1 1.18425e-11 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15357 | 0.15357 | 0.15357 | 0.0 | 76.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042899 | 0.0042899 | 0.0042899 | 0.0 | 2.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.09 Other | | 0.04316 | | | 21.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9678 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9678 -393.02741 -393.02741 -0.010128171 0.019677408 -0.02224571 -0.027816212 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9678 -393.02741 -393.02741 -0.010128171 0.019677408 -0.02224571 -0.027816212 -393.02741 0 9700 -393.02741 -393.02741 9.7988842e-05 -0.0019657038 0.0028772811 -0.00061761078 -393.02741 0 9800 -393.02741 -393.02741 -5.1182319e-08 2.7448814e-08 4.753424e-08 -2.2853001e-07 -393.02741 0 9900 -393.02741 -393.02741 -5.0846375e-09 -9.5568068e-09 -4.6057515e-09 -1.0913541e-09 -393.02741 0 9905 -393.02741 -393.02741 1.0821669e-08 1.2489712e-08 5.7832946e-09 1.4192e-08 -393.02741 0 Loop time of 0.14756 on 1 procs for 227 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027410591 -393.027410591 -393.027410591 Force two-norm initial, final = 5.12986e-05 2.66775e-11 Force max component initial, final = 3.34649e-05 1.7074e-11 Final line search alpha, max atom move = 1 1.7074e-11 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12625 | 0.12625 | 0.12625 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047817 | 0.0047817 | 0.0047817 | 0.0 | 3.24 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.13 Other | | 0.01628 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9905 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9905 -393.02741 -393.02741 -0.01019598 0.019693011 -0.022372403 -0.027908548 -393.02741 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9905 -393.02741 -393.02741 -0.01019598 0.019693011 -0.022372403 -0.027908548 -393.02741 0 10000 -393.02741 -393.02741 -3.1517391e-07 -3.8394919e-06 2.7352218e-06 1.5874839e-07 -393.02741 0 10100 -393.02741 -393.02741 -1.1699374e-08 -1.0324544e-08 -1.1153477e-08 -1.3620101e-08 -393.02741 0 10101 -393.02741 -393.02741 3.7748244e-09 3.8410933e-09 2.1654701e-09 5.3179098e-09 -393.02741 0 Loop time of 0.114275 on 1 procs for 196 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.027410591 -393.027410591 -393.027410591 Force two-norm initial, final = 5.14629e-05 1.63717e-11 Force max component initial, final = 3.35759e-05 6.39782e-12 Final line search alpha, max atom move = 1 6.39782e-12 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098312 | 0.098312 | 0.098312 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036819 | 0.0036819 | 0.0036819 | 0.0 | 3.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.14 Other | | 0.01209 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12967 Ave neighs/atom = 111.784 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:08 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 Created orthogonal box = (0 0 0) to (4.96023 2.86379 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61364 5.72758 7.01482 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 2 1 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -392.29058 -392.29058 2302.5109 -388.34891 -388.34891 7684.2306 -392.29058 0 100 -392.81606 -392.81606 -30.265948 -83.081062 -2.2374722 -5.4793113 -392.81606 0 200 -392.82343 -392.82343 2.3615548 -13.222999 29.829971 -9.5223074 -392.82343 0 300 -392.82431 -392.82431 51.465568 81.395869 -27.565592 100.56643 -392.82431 0 400 -392.82454 -392.82454 0.37490858 3.5349333 2.836936 -5.2471436 -392.82454 0 500 -393.06051 -393.06051 560.70414 1974.9809 -769.27762 476.40913 -393.06051 0 600 -393.14511 -393.14511 -206.77377 -148.80335 -41.718286 -429.79968 -393.14511 0 700 -393.18194 -393.18194 -4.3339306 -11.185963 -7.366424 5.5505957 -393.18194 0 800 -393.19084 -393.19084 71.608833 221.7017 36.701734 -43.576939 -393.19084 0 900 -393.19898 -393.19898 -7.9891406 44.131309 -56.116163 -11.982568 -393.19898 0 1000 -393.20351 -393.20351 -28.151008 -46.775047 -16.331145 -21.346832 -393.20351 0 1100 -393.20496 -393.20496 -41.495617 -79.877843 -7.358644 -37.250365 -393.20496 0 1200 -393.20557 -393.20557 5.7380876 6.1773104 1.652074 9.3848784 -393.20557 0 1300 -393.2058 -393.2058 4.831856 1.6598918 9.170243 3.6654333 -393.2058 0 1400 -393.20614 -393.20614 3.9456752 -3.092865 1.0816556 13.848235 -393.20614 0 1500 -393.20622 -393.20622 -3.5940256 -4.4125472 -6.0905937 -0.27893586 -393.20622 0 1600 -393.20629 -393.20629 -2.5568229 -0.83976065 -7.4082414 0.57753332 -393.20629 0 1700 -393.20631 -393.20631 -1.7388323 -2.2315882 -3.0018124 0.016903832 -393.20631 0 1800 -393.20632 -393.20632 2.7912773 0.017381111 4.708027 3.6484239 -393.20632 0 1900 -393.20636 -393.20636 8.7620506 11.154718 6.9442879 8.1871456 -393.20636 0 2000 -393.20642 -393.20642 -0.086012803 0.043450279 -0.1589779 -0.14251079 -393.20642 0 2100 -393.20642 -393.20642 -0.40246373 -0.62364524 -0.57016392 -0.013582021 -393.20642 0 2200 -393.20642 -393.20642 -0.12751925 -0.055879936 -0.10542064 -0.22125717 -393.20642 0 2300 -393.20642 -393.20642 -0.037764235 0.37028067 0.081432732 -0.5650061 -393.20642 0 2400 -393.20642 -393.20642 -0.02499617 0.32905745 -0.28114898 -0.12289698 -393.20642 0 2500 -393.20642 -393.20642 0.024213674 -0.075440857 0.13739113 0.010690749 -393.20642 0 2600 -393.20642 -393.20642 0.00032942623 -0.0013029795 0.00023225578 0.0020590024 -393.20642 0 2700 -393.20642 -393.20642 0.00033771139 0.0027672362 -0.0013941311 -0.000359971 -393.20642 0 2800 -393.20642 -393.20642 -0.00012324902 -0.00029183688 0.00022916356 -0.00030707375 -393.20642 0 2821 -393.20642 -393.20642 -0.00055904364 -0.00061627571 -0.00062830208 -0.00043255312 -393.20642 0 Loop time of 3.39287 on 1 procs for 2821 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -392.290576691 -393.20642345 -393.20642345 Force two-norm initial, final = 10.0287 1.20387e-06 Force max component initial, final = 9.23967 7.53616e-07 Final line search alpha, max atom move = 1 7.53616e-07 Iterations, force evaluations = 2821 5638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3126 | 2.3126 | 2.3126 | 0.0 | 68.16 Neigh | 0.59346 | 0.59346 | 0.59346 | 0.0 | 17.49 Comm | 0.12907 | 0.12907 | 0.12907 | 0.0 | 3.80 Output | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3571 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12549 ave 12549 max 12549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12549 Ave neighs/atom = 108.181 Neighbor list builds = 1021 Dangerous builds = 629 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2821 -392.27098 -392.27098 2296.5294 1414.3985 -2161.68 7636.8697 -392.27098 0 2900 -392.81021 -392.81021 -603.72718 -476.44691 -1148.022 -186.7126 -392.81021 0 3000 -393.14292 -393.14292 231.83913 271.24196 192.99546 231.27996 -393.14292 0 3100 -393.19391 -393.19391 -52.51545 719.527 -421.21734 -455.856 -393.19391 0 3200 -393.19828 -393.19828 11.925625 21.060087 1.816762 12.900026 -393.19828 0 3300 -393.19981 -393.19981 -25.003783 -33.03721 -29.443197 -12.530943 -393.19981 0 3400 -393.20009 -393.20009 -2.6809852 -3.9812207 -4.424183 0.36244798 -393.20009 0 3500 -393.20062 -393.20062 23.349153 37.326685 31.385028 1.3357466 -393.20062 0 3600 -393.20084 -393.20084 33.756803 8.95901 33.963068 58.348332 -393.20084 0 3700 -393.20093 -393.20093 -6.3123139 -5.2011289 -6.6516505 -7.0841623 -393.20093 0 3800 -393.20098 -393.20098 2.6983048 0.64914846 1.3975674 6.0481986 -393.20098 0 3900 -393.20099 -393.20099 2.1160615 1.6935817 2.2474878 2.407115 -393.20099 0 4000 -393.20101 -393.20101 0.29817744 -0.16226673 0.032675561 1.0241235 -393.20101 0 4100 -393.20102 -393.20102 -5.5804074 -7.543279 -0.43769647 -8.7602467 -393.20102 0 4200 -393.20102 -393.20102 -0.20706742 -0.34774433 -0.22415282 -0.049305127 -393.20102 0 4300 -393.20102 -393.20102 0.18950828 -0.24827389 1.1789986 -0.36219991 -393.20102 0 4400 -393.20102 -393.20102 -0.42128296 0.53583344 0.60910408 -2.4087864 -393.20102 0 4500 -393.20102 -393.20102 0.38068472 -0.094390431 1.1673726 0.069072016 -393.20102 0 4600 -393.20102 -393.20102 0.10862068 0.17733577 0.2184735 -0.06994723 -393.20102 0 4700 -393.20102 -393.20102 -0.27856748 0.24233606 0.28683195 -1.3648705 -393.20102 0 4800 -393.20102 -393.20102 -0.23817265 -0.31338176 -0.10874796 -0.29238823 -393.20102 0 4900 -393.20102 -393.20102 0.064757632 0.12859103 -0.020633723 0.086315589 -393.20102 0 5000 -393.20102 -393.20102 -0.0025896849 0.029921584 -0.0057956837 -0.031894955 -393.20102 0 5045 -393.20102 -393.20102 0.0035100663 -0.014788956 -0.018044552 0.043363707 -393.20102 0 Loop time of 1.93471 on 1 procs for 2224 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 = -392.270983336 -393.201024671 -393.201024671 Force two-norm initial, final = 10.3991 7.75565e-05 Force max component initial, final = 9.18325 5.21414e-05 Final line search alpha, max atom move = 1 5.21414e-05 Iterations, force evaluations = 2224 4443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4247 | 1.4247 | 1.4247 | 0.0 | 73.64 Neigh | 0.2589 | 0.2589 | 0.2589 | 0.0 | 13.38 Comm | 0.072157 | 0.072157 | 0.072157 | 0.0 | 3.73 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1785 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13229 ave 13229 max 13229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13229 Ave neighs/atom = 114.043 Neighbor list builds = 514 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5045 -393.16347 -393.16347 13.324435 -0.52008378 -5.188199 45.681586 -393.16347 0 5100 -393.16348 -393.16348 0.10252837 0.18352353 -0.010686619 0.13474819 -393.16348 0 5200 -393.16348 -393.16348 -0.380028 -0.53959928 -0.225481 -0.37500371 -393.16348 0 5300 -393.16348 -393.16348 -0.26377581 -0.36233288 -0.30119331 -0.12780125 -393.16348 0 5400 -393.16348 -393.16348 0.021676481 0.039282187 0.016755001 0.0089922547 -393.16348 0 5500 -393.16348 -393.16348 -0.041738322 -0.087609017 -0.0085853048 -0.029020645 -393.16348 0 5600 -393.16348 -393.16348 0.0021677128 0.0019657432 0.001637454 0.0028999412 -393.16348 0 5700 -393.16348 -393.16348 2.2115858e-05 3.3024483e-05 -8.7787253e-07 3.4200963e-05 -393.16348 0 5800 -393.16348 -393.16348 2.8929994e-09 -8.0148865e-09 2.0719897e-08 -4.0260119e-09 -393.16348 0 5847 -393.16348 -393.16348 1.1602794e-08 7.1614054e-09 1.7869478e-08 9.777499e-09 -393.16348 0 Loop time of 0.555757 on 1 procs for 802 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.163470428 -393.163484034 -393.163484034 Force two-norm initial, final = 0.0556737 3.35464e-11 Force max component initial, final = 0.054933 2.14892e-11 Final line search alpha, max atom move = 1 2.14892e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47783 | 0.47783 | 0.47783 | 0.0 | 85.98 Neigh | 0.0026839 | 0.0026839 | 0.0026839 | 0.0 | 0.48 Comm | 0.017111 | 0.017111 | 0.017111 | 0.0 | 3.08 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.13 Other | | 0.05725 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13248 ave 13248 max 13248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13248 Ave neighs/atom = 114.207 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5847 -392.99131 -392.99131 391.03805 -1101.2979 1183.0792 1091.3329 -392.99131 0 5900 -393.00923 -393.00923 111.67036 98.275761 169.07897 67.656344 -393.00923 0 6000 -393.00963 -393.00963 2.8478007 4.1242556 0.89010988 3.5290365 -393.00963 0 6100 -393.00964 -393.00964 0.61350882 0.71362357 0.69612602 0.43077688 -393.00964 0 6200 -393.00964 -393.00964 -0.0019440645 -0.024107016 0.014142458 0.0041323644 -393.00964 0 6300 -393.00964 -393.00964 -0.00044442637 -0.00033527073 -0.0005877603 -0.00041024807 -393.00964 0 6400 -393.00964 -393.00964 -8.1310163e-08 -5.0615957e-07 4.1667144e-07 -1.5444236e-07 -393.00964 0 6415 -393.00964 -393.00964 1.97506e-08 1.8527609e-09 3.6015889e-08 2.1383151e-08 -393.00964 0 Loop time of 0.419937 on 1 procs for 568 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 = -392.991306803 -393.009640424 -393.009640424 Force two-norm initial, final = 2.38866 5.16413e-11 Force max component initial, final = 1.42271 4.32772e-11 Final line search alpha, max atom move = 1 4.32772e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32374 | 0.32374 | 0.32374 | 0.0 | 77.09 Neigh | 0.038706 | 0.038706 | 0.038706 | 0.0 | 9.22 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 3.62 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.12 Other | | 0.04168 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 97 Dangerous builds = 58 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6415 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6415 -393.00957 -393.00957 0.13051419 -0.40063209 0.35055284 0.44162183 -393.00957 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6415 -393.00957 -393.00957 0.13051419 -0.40063209 0.35055284 0.44162183 -393.00957 0 6500 -393.00957 -393.00957 0.00061873263 0.0021254666 0.0048203201 -0.0050895887 -393.00957 0 6600 -393.00957 -393.00957 -7.9803692e-06 -4.0052094e-06 -4.9070635e-06 -1.5028835e-05 -393.00957 0 6700 -393.00957 -393.00957 3.1254992e-07 3.5057722e-07 3.707858e-07 2.1628674e-07 -393.00957 0 6723 -393.00957 -393.00957 1.4013158e-08 1.3659766e-08 1.7068936e-08 1.1310774e-08 -393.00957 0 Loop time of 0.206314 on 1 procs for 308 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 = -393.009566567 -393.009566587 -393.009566587 Force two-norm initial, final = 0.000974217 3.11118e-11 Force max component initial, final = 0.000531306 2.05353e-11 Final line search alpha, max atom move = 1 2.05353e-11 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17656 | 0.17656 | 0.17656 | 0.0 | 85.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066118 | 0.0066118 | 0.0066118 | 0.0 | 3.20 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.03 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.13 Other | | 0.02281 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6723 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6723 -393.00954 -393.00954 0.045038512 -0.11526711 0.10627742 0.14410522 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6723 -393.00954 -393.00954 0.045038512 -0.11526711 0.10627742 0.14410522 -393.00954 0 6800 -393.00954 -393.00954 2.4131637e-05 -0.0001532899 -0.00025871261 0.00048439741 -393.00954 0 6813 -393.00954 -393.00954 2.2224747e-05 4.7721504e-05 0.00012588048 -0.00010692774 -393.00954 0 Loop time of 0.059284 on 1 procs for 90 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009544753 -393.009544769 -393.009544769 Force two-norm initial, final = 0.000532715 6.34506e-07 Force max component initial, final = 0.000188068 1.51444e-07 Final line search alpha, max atom move = 1 1.51444e-07 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050607 | 0.050607 | 0.050607 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 3.08 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.11 Other | | 0.00677 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6813 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6813 -393.00957 -393.00957 -0.056336664 0.16516887 -0.14655767 -0.18762119 -393.00957 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6813 -393.00957 -393.00957 -0.056336664 0.16516887 -0.14655767 -0.18762119 -393.00957 0 6890 -393.00957 -393.00957 0.0030600609 0.003761317 0.0040227574 0.0013961083 -393.00957 0 Loop time of 0.0560479 on 1 procs for 77 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.00957497 -393.009574987 -393.009574987 Force two-norm initial, final = 0.000586091 7.563e-06 Force max component initial, final = 0.000225723 4.8397e-06 Final line search alpha, max atom move = 1 4.8397e-06 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04808 | 0.04808 | 0.04808 | 0.0 | 85.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017939 | 0.0017939 | 0.0017939 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.14 Other | | 0.006095 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6890 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6890 -393.00955 -393.00955 0.03855499 -0.11633511 0.10658142 0.12541866 -393.00955 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6890 -393.00955 -393.00955 0.03855499 -0.11633511 0.10658142 0.12541866 -393.00955 0 6900 -393.00955 -393.00955 0.0050503606 0.039618336 0.0416825 -0.066149754 -393.00955 0 7000 -393.00955 -393.00955 2.1116618e-06 4.2860092e-05 -2.8503761e-05 -8.0213455e-06 -393.00955 0 7100 -393.00955 -393.00955 3.0906757e-08 -8.3855531e-07 4.0775507e-07 5.2352052e-07 -393.00955 0 7139 -393.00955 -393.00955 -2.2369485e-07 -2.3244633e-07 -1.8771304e-07 -2.5092517e-07 -393.00955 0 Loop time of 0.151514 on 1 procs for 249 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.00955337 -393.009553374 -393.009553374 Force two-norm initial, final = 0.000339572 4.69709e-10 Force max component initial, final = 0.000150889 3.01883e-10 Final line search alpha, max atom move = 1 3.01883e-10 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13021 | 0.13021 | 0.13021 | 0.0 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048153 | 0.0048153 | 0.0048153 | 0.0 | 3.18 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.03 Modify | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.13 Other | | 0.01625 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7139 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7139 -393.00954 -393.00954 0.021024971 -0.045090184 0.044224053 0.063941046 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7139 -393.00954 -393.00954 0.021024971 -0.045090184 0.044224053 0.063941046 -393.00954 0 7200 -393.00954 -393.00954 -0.0044633236 0.00063862492 -0.0058644077 -0.0081641879 -393.00954 0 7260 -393.00954 -393.00954 7.9870913e-05 -6.1787669e-05 0.00020074022 0.00010066019 -393.00954 0 Loop time of 0.0789621 on 1 procs for 121 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009544765 -393.009544769 -393.009544769 Force two-norm initial, final = 0.000257687 3.06362e-07 Force max component initial, final = 9.25116e-05 2.41507e-07 Final line search alpha, max atom move = 1 2.41507e-07 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06759 | 0.06759 | 0.06759 | 0.0 | 85.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025334 | 0.0025334 | 0.0025334 | 0.0 | 3.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.13 Other | | 0.008714 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7260 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7260 -393.00955 -393.00955 -0.0084467337 0.022870798 -0.021552326 -0.026658672 -393.00955 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7260 -393.00955 -393.00955 -0.0084467337 0.022870798 -0.021552326 -0.026658672 -393.00955 0 7297 -393.00955 -393.00955 -0.0052008612 -0.0013001379 -0.0085675653 -0.0057348805 -393.00955 0 Loop time of 0.0215709 on 1 procs for 37 steps with 116 atoms 111.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.00954917 -393.009549174 -393.009549174 Force two-norm initial, final = 0.000236817 1.30773e-05 Force max component initial, final = 8.72272e-05 1.03075e-05 Final line search alpha, max atom move = 1 1.03075e-05 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018814 | 0.018814 | 0.018814 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.17 Other | | 0.00207 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7297 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7297 -393.00955 -393.00955 0.002632631 -0.021222631 0.011161158 0.017959366 -393.00955 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7297 -393.00955 -393.00955 0.002632631 -0.021222631 0.011161158 0.017959366 -393.00955 0 7300 -393.00955 -393.00955 -0.022928049 0.029797663 -0.24240202 0.14382021 -393.00955 0 7400 -393.00955 -393.00955 1.692316e-05 -1.7618571e-05 -1.2663007e-06 6.9654351e-05 -393.00955 0 7483 -393.00955 -393.00955 2.0125635e-08 4.3833831e-08 1.4032175e-08 2.5108993e-09 -393.00955 0 Loop time of 0.118786 on 1 procs for 186 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009545344 -393.009545345 -393.009545345 Force two-norm initial, final = 0.000122464 1.65956e-10 Force max component initial, final = 4.52681e-05 5.27356e-11 Final line search alpha, max atom move = 1 5.27356e-11 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10223 | 0.10223 | 0.10223 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038383 | 0.0038383 | 0.0038383 | 0.0 | 3.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.03 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.13 Other | | 0.01253 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7483 -393.00954 -393.00954 0.00059415068 -0.003092903 0.0020375737 0.0028377813 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7483 -393.00954 -393.00954 0.00059415068 -0.003092903 0.0020375737 0.0028377813 -393.00954 0 7500 -393.00954 -393.00954 -0.00020839811 -0.0019983841 0.0013397888 3.3400947e-05 -393.00954 0 7600 -393.00954 -393.00954 -2.5451354e-05 0.0002217403 -0.00029866781 5.7344419e-07 -393.00954 0 7664 -393.00954 -393.00954 -1.9112162e-06 -2.377719e-05 2.5581251e-05 -7.5377091e-06 -393.00954 0 Loop time of 0.114216 on 1 procs for 181 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009544768 -393.009544769 -393.009544769 Force two-norm initial, final = 0.000114695 4.31441e-08 Force max component initial, final = 4.18611e-05 3.07763e-08 Final line search alpha, max atom move = 1 3.07763e-08 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098382 | 0.098382 | 0.098382 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036631 | 0.0036631 | 0.0036631 | 0.0 | 3.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.13 Other | | 0.01198 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7664 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7664 -393.00955 -393.00955 -0.0052982812 0.015458775 -0.012907511 -0.018446108 -393.00955 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7664 -393.00955 -393.00955 -0.0052982812 0.015458775 -0.012907511 -0.018446108 -393.00955 0 7700 -393.00955 -393.00955 -0.00044724809 -0.00048778555 -0.00034467823 -0.00050928048 -393.00955 0 7733 -393.00955 -393.00955 0.00036859145 0.00035489647 0.00038941608 0.00036146181 -393.00955 0 Loop time of 0.089972 on 1 procs for 69 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 = -393.009547446 -393.009547447 -393.009547447 Force two-norm initial, final = 0.000121166 9.71849e-07 Force max component initial, final = 4.46728e-05 4.68499e-07 Final line search alpha, max atom move = 1 4.68499e-07 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074313 | 0.074313 | 0.074313 | 0.0 | 82.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01073 | 0.01073 | 0.01073 | 0.0 | 11.93 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.06 Other | | 0.004862 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7733 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7733 -393.00955 -393.00955 0.0022546606 -0.010846448 0.0069682166 0.010642213 -393.00955 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7733 -393.00955 -393.00955 0.0022546606 -0.010846448 0.0069682166 0.010642213 -393.00955 0 7800 -393.00955 -393.00955 0.0020100602 0.0020686973 0.002050947 0.0019105362 -393.00955 0 7900 -393.00955 -393.00955 2.6813965e-09 -3.4163609e-08 -1.7024515e-08 5.9232314e-08 -393.00955 0 7942 -393.00955 -393.00955 -1.1386136e-08 -1.0456219e-08 -8.909886e-09 -1.4792304e-08 -393.00955 0 Loop time of 0.169973 on 1 procs for 209 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 = -393.009545701 -393.009545702 -393.009545702 Force two-norm initial, final = 6.14544e-05 2.5954e-11 Force max component initial, final = 2.25349e-05 1.77963e-11 Final line search alpha, max atom move = 1 1.77963e-11 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1535 | 0.1535 | 0.1535 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038331 | 0.0038331 | 0.0038331 | 0.0 | 2.26 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.09 Other | | 0.01243 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7942 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7942 -393.00954 -393.00954 0.0033791481 -0.0042764148 0.0063869922 0.0080268671 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7942 -393.00954 -393.00954 0.0033791481 -0.0042764148 0.0063869922 0.0080268671 -393.00954 0 8000 -393.00954 -393.00954 0.00017173774 0.00023450706 7.9310034e-05 0.00020139613 -393.00954 0 8100 -393.00954 -393.00954 -1.1456902e-08 -6.9338561e-07 -6.4819824e-07 1.3072131e-06 -393.00954 0 8127 -393.00954 -393.00954 8.3267168e-09 4.8832982e-09 1.4220123e-08 5.8767297e-09 -393.00954 0 Loop time of 0.118026 on 1 procs for 185 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009544769 -393.009544769 -393.009544769 Force two-norm initial, final = 5.99862e-05 2.65378e-11 Force max component initial, final = 2.21074e-05 1.71079e-11 Final line search alpha, max atom move = 1 1.71079e-11 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10145 | 0.10145 | 0.10145 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037744 | 0.0037744 | 0.0037744 | 0.0 | 3.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.13 Other | | 0.01262 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8127 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8127 -393.00954 -393.00954 -0.00017111313 -0.0017639539 -0.0010307384 0.0022813529 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8127 -393.00954 -393.00954 -0.00017111313 -0.0017639539 -0.0010307384 0.0022813529 -393.00954 0 8200 -393.00954 -393.00954 2.4625683e-05 1.8513415e-05 3.2593415e-05 2.2770218e-05 -393.00954 0 8300 -393.00954 -393.00954 8.7388785e-09 5.0343255e-08 -6.892913e-09 -1.7233706e-08 -393.00954 0 8360 -393.00954 -393.00954 -4.3834828e-09 -3.3278788e-09 -3.6693551e-09 -6.1532144e-09 -393.00954 0 Loop time of 0.133649 on 1 procs for 233 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.00954465 -393.00954465 -393.00954465 Force two-norm initial, final = 5.72463e-05 1.14811e-11 Force max component initial, final = 2.07069e-05 7.40281e-12 Final line search alpha, max atom move = 1 7.40281e-12 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11556 | 0.11556 | 0.11556 | 0.0 | 86.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042415 | 0.0042415 | 0.0042415 | 0.0 | 3.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.12 Other | | 0.01365 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8360 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8360 -393.00955 -393.00955 -0.00053243912 0.0047984599 -0.001030473 -0.0053653043 -393.00955 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8360 -393.00955 -393.00955 -0.00053243912 0.0047984599 -0.001030473 -0.0053653043 -393.00955 0 8400 -393.00955 -393.00955 -1.3888374e-05 -0.00095609248 2.1287147e-05 0.00089314021 -393.00955 0 8500 -393.00955 -393.00955 -2.1989273e-07 1.7985544e-06 2.7040686e-07 -2.7286395e-06 -393.00955 0 8510 -393.00955 -393.00955 -1.0417371e-06 -3.6239744e-06 -1.2404784e-06 1.7392417e-06 -393.00955 0 Loop time of 0.0889771 on 1 procs for 150 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 = -393.009545345 -393.009545345 -393.009545345 Force two-norm initial, final = 5.81016e-05 5.1391e-09 Force max component initial, final = 2.11581e-05 4.35993e-09 Final line search alpha, max atom move = 1 4.35993e-09 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076976 | 0.076976 | 0.076976 | 0.0 | 86.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028312 | 0.0028312 | 0.0028312 | 0.0 | 3.18 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.04 Modify | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.16 Other | | 0.00899 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8510 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8510 -393.00954 -393.00954 0.0014100184 -0.0020817951 0.0026985298 0.0036133204 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8510 -393.00954 -393.00954 0.0014100184 -0.0020817951 0.0026985298 0.0036133204 -393.00954 0 8585 -393.00954 -393.00954 -5.369025e-06 -0.00026312799 -4.1499451e-05 0.00028852037 -393.00954 0 Loop time of 0.042233 on 1 procs for 75 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009544896 -393.009544896 -393.009544896 Force two-norm initial, final = 2.96188e-05 4.74103e-07 Force max component initial, final = 1.08533e-05 3.47113e-07 Final line search alpha, max atom move = 1 3.47113e-07 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036356 | 0.036356 | 0.036356 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001313 | 0.001313 | 0.001313 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.13 Other | | 0.004509 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8585 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8585 -393.00954 -393.00954 -0.00086450716 -0.0029863911 -0.0017013483 0.0020942179 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8585 -393.00954 -393.00954 -0.00086450716 -0.0029863911 -0.0017013483 0.0020942179 -393.00954 0 8600 -393.00954 -393.00954 0.0010566621 0.005454164 0.0031151619 -0.0053993394 -393.00954 0 8617 -393.00954 -393.00954 -4.1896763e-06 -0.00015531981 0.00036974598 -0.0002269952 -393.00954 0 Loop time of 0.0230761 on 1 procs for 32 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.00954465 -393.00954465 -393.00954465 Force two-norm initial, final = 2.88509e-05 6.77442e-07 Force max component initial, final = 1.03098e-05 4.44834e-07 Final line search alpha, max atom move = 1 4.44834e-07 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019291 | 0.019291 | 0.019291 | 0.0 | 83.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 3.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.35 Other | | 0.002868 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8617 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8617 -393.00954 -393.00954 -0.000615905 -0.000781895 -0.00034845739 -0.00071736262 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8617 -393.00954 -393.00954 -0.000615905 -0.000781895 -0.00034845739 -0.00071736262 -393.00954 0 8700 -393.00954 -393.00954 7.6377414e-07 3.8879146e-05 1.1578662e-05 -4.8166486e-05 -393.00954 0 8769 -393.00954 -393.00954 -6.3175703e-08 -6.2218264e-08 -6.5906513e-08 -6.1402331e-08 -393.00954 0 Loop time of 0.0941331 on 1 procs for 152 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 = -393.009544607 -393.009544607 -393.009544607 Force two-norm initial, final = 2.87055e-05 1.64283e-10 Force max component initial, final = 1.03965e-05 7.92908e-11 Final line search alpha, max atom move = 1 7.92908e-11 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081457 | 0.081457 | 0.081457 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030053 | 0.0030053 | 0.0030053 | 0.0 | 3.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.13 Other | | 0.009532 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8769 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8769 -393.00954 -393.00954 0.0007304705 0.0023748031 0.0017351262 -0.0019185178 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8769 -393.00954 -393.00954 0.0007304705 0.0023748031 0.0017351262 -0.0019185178 -393.00954 0 8800 -393.00954 -393.00954 -0.0019744579 -0.0015604446 -0.0016933987 -0.0026695304 -393.00954 0 8900 -393.00954 -393.00954 -3.5212619e-08 3.9547547e-07 1.8696955e-07 -6.8808288e-07 -393.00954 0 8982 -393.00954 -393.00954 2.3699581e-08 1.070168e-07 -1.7591236e-08 -1.8326821e-08 -393.00954 0 Loop time of 0.317398 on 1 procs for 213 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009544769 -393.009544769 -393.009544769 Force two-norm initial, final = 2.88231e-05 1.3331e-10 Force max component initial, final = 1.03743e-05 1.2875e-10 Final line search alpha, max atom move = 1 1.2875e-10 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29512 | 0.29512 | 0.29512 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049987 | 0.0049987 | 0.0049987 | 0.0 | 1.57 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.07 Other | | 0.01701 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8982 -393.00954 -393.00954 -0.00037993026 -0.001374842 -0.00085082148 0.0010858726 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8982 -393.00954 -393.00954 -0.00037993026 -0.001374842 -0.00085082148 0.0010858726 -393.00954 0 9000 -393.00954 -393.00954 -9.3265429e-07 -0.00088416784 0.0010966942 -0.00021532433 -393.00954 0 9100 -393.00954 -393.00954 -5.9315312e-08 -2.3038172e-07 4.4683368e-08 7.7524214e-09 -393.00954 0 9164 -393.00954 -393.00954 7.8877204e-09 1.4826805e-08 3.8552653e-09 4.9810908e-09 -393.00954 0 Loop time of 0.187 on 1 procs for 182 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 = -393.009544663 -393.009544663 -393.009544663 Force two-norm initial, final = 1.4436e-05 2.40492e-11 Force max component initial, final = 5.16053e-06 1.78378e-11 Final line search alpha, max atom move = 1 1.78378e-11 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16951 | 0.16951 | 0.16951 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040433 | 0.0040433 | 0.0040433 | 0.0 | 2.16 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.09 Other | | 0.01323 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9164 -393.00954 -393.00954 -0.00035707816 -0.0010049696 -0.00088578079 0.00081951591 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9164 -393.00954 -393.00954 -0.00035707816 -0.0010049696 -0.00088578079 0.00081951591 -393.00954 0 9200 -393.00954 -393.00954 1.0376035e-06 -1.7528035e-05 -6.4998349e-05 8.5639195e-05 -393.00954 0 9300 -393.00954 -393.00954 2.5803447e-08 -2.3357993e-08 9.3552062e-08 7.2162711e-09 -393.00954 0 9348 -393.00954 -393.00954 -1.7573006e-08 -1.9131797e-08 -1.0570233e-08 -2.3016987e-08 -393.00954 0 Loop time of 0.141881 on 1 procs for 184 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 = -393.009544607 -393.009544607 -393.009544607 Force two-norm initial, final = 1.43886e-05 3.85923e-11 Force max component initial, final = 5.21419e-06 2.76913e-11 Final line search alpha, max atom move = 1 2.76913e-11 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12063 | 0.12063 | 0.12063 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004607 | 0.004607 | 0.004607 | 0.0 | 3.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.15 Other | | 0.01639 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9348 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9348 -393.00954 -393.00954 4.9704908e-05 -0.00013856328 -0.0001125957 0.0004002737 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9348 -393.00954 -393.00954 4.9704908e-05 -0.00013856328 -0.0001125957 0.0004002737 -393.00954 0 9400 -393.00954 -393.00954 5.4935746e-05 2.253573e-05 8.1450281e-05 6.0821227e-05 -393.00954 0 9500 -393.00954 -393.00954 4.6905517e-08 2.2870505e-08 8.7609947e-08 3.02361e-08 -393.00954 0 9544 -393.00954 -393.00954 8.1240234e-09 7.0334184e-09 1.4562471e-08 2.7761812e-09 -393.00954 0 Loop time of 0.192157 on 1 procs for 196 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 = -393.009544603 -393.009544603 -393.009544603 Force two-norm initial, final = 1.43366e-05 2.93445e-11 Force max component initial, final = 5.19235e-06 1.75198e-11 Final line search alpha, max atom move = 1 1.75198e-11 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15628 | 0.15628 | 0.15628 | 0.0 | 81.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 10.94 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.09 Other | | 0.01463 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9544 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9544 -393.00954 -393.00954 0.0005467231 0.0007633525 0.00082597889 5.0837907e-05 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9544 -393.00954 -393.00954 0.0005467231 0.0007633525 0.00082597889 5.0837907e-05 -393.00954 0 9600 -393.00954 -393.00954 2.9847704e-07 2.4077655e-05 4.7787508e-06 -2.7960974e-05 -393.00954 0 9692 -393.00954 -393.00954 -4.5214158e-09 9.8920375e-09 8.4580068e-09 -3.1914292e-08 -393.00954 0 Loop time of 0.104234 on 1 procs for 148 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.00954465 -393.00954465 -393.00954465 Force two-norm initial, final = 1.43572e-05 4.25808e-11 Force max component initial, final = 5.20305e-06 3.83954e-11 Final line search alpha, max atom move = 1 3.83954e-11 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089017 | 0.089017 | 0.089017 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033965 | 0.0033965 | 0.0033965 | 0.0 | 3.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.18 Other | | 0.01161 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9692 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9692 -393.00954 -393.00954 -0.00034130898 -0.00051030146 -0.00052599689 1.237141e-05 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9692 -393.00954 -393.00954 -0.00034130898 -0.00051030146 -0.00052599689 1.237141e-05 -393.00954 0 9700 -393.00954 -393.00954 -0.00011271483 -0.0008804452 0.00057949471 -3.7194003e-05 -393.00954 0 9800 -393.00954 -393.00954 1.5094694e-08 3.3068431e-08 -6.4118216e-08 7.6333867e-08 -393.00954 0 9822 -393.00954 -393.00954 5.1649348e-09 -1.3198025e-09 -1.6207669e-08 3.3022276e-08 -393.00954 0 Loop time of 0.0883212 on 1 procs for 130 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.00954462 -393.00954462 -393.00954462 Force two-norm initial, final = 7.19012e-06 4.50433e-11 Force max component initial, final = 2.60428e-06 3.97284e-11 Final line search alpha, max atom move = 1 3.97284e-11 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07547 | 0.07547 | 0.07547 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028648 | 0.0028648 | 0.0028648 | 0.0 | 3.24 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.04 Modify | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.15 Other | | 0.009827 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9822 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9822 -393.00954 -393.00954 -0.00020954073 -0.00025468899 -0.00030045501 -7.3478195e-05 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9822 -393.00954 -393.00954 -0.00020954073 -0.00025468899 -0.00030045501 -7.3478195e-05 -393.00954 0 9900 -393.00954 -393.00954 -4.0286036e-07 -2.4176081e-05 -5.9139464e-06 2.8881447e-05 -393.00954 0 9986 -393.00954 -393.00954 2.1530459e-09 -1.1389995e-09 7.101748e-09 4.9638918e-10 -393.00954 0 Loop time of 0.119979 on 1 procs for 164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009544603 -393.009544603 -393.009544603 Force two-norm initial, final = 7.1723e-06 2.43103e-11 Force max component initial, final = 2.59871e-06 8.54397e-12 Final line search alpha, max atom move = 1 8.54397e-12 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10223 | 0.10223 | 0.10223 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039361 | 0.0039361 | 0.0039361 | 0.0 | 3.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.14 Other | | 0.01363 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9986 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9986 -393.00954 -393.00954 -8.4419499e-05 -3.4062534e-05 -6.3068907e-05 -0.00015612706 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9986 -393.00954 -393.00954 -8.4419499e-05 -3.4062534e-05 -6.3068907e-05 -0.00015612706 -393.00954 0 10000 -393.00954 -393.00954 -1.9295575e-05 -2.122499e-06 -1.3229775e-06 -5.4441249e-05 -393.00954 0 10100 -393.00954 -393.00954 -5.1264567e-08 -5.1193948e-08 -5.8962763e-08 -4.3636991e-08 -393.00954 0 10124 -393.00954 -393.00954 -1.6765115e-08 -1.2810537e-08 -1.1674645e-08 -2.5810163e-08 -393.00954 0 Loop time of 0.103197 on 1 procs for 138 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009544599 -393.009544599 -393.009544599 Force two-norm initial, final = 7.16875e-06 4.68398e-11 Force max component initial, final = 2.59327e-06 3.10517e-11 Final line search alpha, max atom move = 1 3.10517e-11 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087701 | 0.087701 | 0.087701 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003377 | 0.003377 | 0.003377 | 0.0 | 3.27 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.04 Modify | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.14 Other | | 0.01194 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10124 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10124 -393.00954 -393.00954 3.1968077e-05 0.00017365307 0.00017425989 -0.00025200873 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10124 -393.00954 -393.00954 3.1968077e-05 0.00017365307 0.00017425989 -0.00025200873 -393.00954 0 10200 -393.00954 -393.00954 2.1835363e-05 1.1288035e-05 3.448507e-05 1.9732985e-05 -393.00954 0 10300 -393.00954 -393.00954 5.0112011e-08 1.2524617e-07 -6.5366604e-08 9.0456471e-08 -393.00954 0 10314 -393.00954 -393.00954 5.5137588e-10 6.2502559e-10 -2.4259136e-10 1.2716934e-09 -393.00954 0 Loop time of 0.150216 on 1 procs for 190 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009544607 -393.009544607 -393.009544607 Force two-norm initial, final = 7.17427e-06 6.45605e-12 Force max component initial, final = 2.60011e-06 1.79498e-12 Final line search alpha, max atom move = 1 1.79498e-12 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12736 | 0.12736 | 0.12736 | 0.0 | 84.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050097 | 0.0050097 | 0.0050097 | 0.0 | 3.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.14 Other | | 0.01759 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10314 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10314 -393.00954 -393.00954 -3.5028182e-05 -0.00011885894 -0.00011698317 0.00013075756 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10314 -393.00954 -393.00954 -3.5028182e-05 -0.00011885894 -0.00011698317 0.00013075756 -393.00954 0 10400 -393.00954 -393.00954 -7.2707293e-07 -4.2856505e-07 -1.1030864e-06 -6.495673e-07 -393.00954 0 10424 -393.00954 -393.00954 -2.9537268e-08 3.0522737e-08 7.8777047e-09 -1.2701224e-07 -393.00954 0 Loop time of 0.133215 on 1 procs for 110 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 = -393.009544602 -393.009544602 -393.009544602 Force two-norm initial, final = 3.58714e-06 1.59929e-10 Force max component initial, final = 1.30095e-06 1.52806e-10 Final line search alpha, max atom move = 1 1.52806e-10 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088789 | 0.088789 | 0.088789 | 0.0 | 66.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018804 | 0.018804 | 0.018804 | 0.0 | 14.12 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.09 Other | | 0.02549 | | | 19.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10424 -393.00954 -393.00954 1.8405441e-06 -5.5275772e-05 -5.7628204e-05 0.00011842561 -393.00954 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: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10424 -393.00954 -393.00954 1.8405441e-06 -5.5275772e-05 -5.7628204e-05 0.00011842561 -393.00954 0 10500 -393.00954 -393.00954 -1.435603e-07 -1.6637353e-07 -2.0453318e-07 -5.9774174e-08 -393.00954 0 10600 -393.00954 -393.00954 -1.6789349e-08 2.0779034e-08 -2.3325565e-08 -4.7821516e-08 -393.00954 0 10615 -393.00954 -393.00954 2.5276544e-08 4.6483409e-08 1.6957004e-08 1.2389218e-08 -393.00954 0 Loop time of 0.137897 on 1 procs for 191 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -393.009544599 -393.009544599 -393.009544599 Force two-norm initial, final = 3.58736e-06 6.16504e-11 Force max component initial, final = 1.29908e-06 5.59233e-11 Final line search alpha, max atom move = 1 5.59233e-11 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1176 | 0.1176 | 0.1176 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044804 | 0.0044804 | 0.0044804 | 0.0 | 3.25 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.13 Other | | 0.0156 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12999 ave 12999 max 12999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12999 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:09 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 ***********************************************************